diff --git a/Examples/NPT-Gibbs/CO2.def b/Examples/NPT-Gibbs/CO2.def new file mode 100644 index 0000000..7de8fb7 --- /dev/null +++ b/Examples/NPT-Gibbs/CO2.def @@ -0,0 +1,23 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +304.1282 +7377300.0 +0.22394 +#Number Of Atoms + 3 +# Number of groups +1 +# CO2-group +rigid +# number of atoms +3 +# atomic positions +0 O_co2 0.0 0.0 -1.16 +1 C_co2 0.0 0.0 0.0 +2 O_co2 0.0 0.0 1.16 +# CC S BD B UB IB T ImpT S/S S/B B/B S/T B/T VDW Coulomb + 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +1 2 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/NPT-Gibbs/Empty-Box.cif b/Examples/NPT-Gibbs/Empty-Box.cif new file mode 100644 index 0000000..a529e29 --- /dev/null +++ b/Examples/NPT-Gibbs/Empty-Box.cif @@ -0,0 +1,36 @@ +data_MFI_SI + +_audit_creation_method RASPA-1.0 +_audit_creation_date 2022-11-15 +_audit_author_name 'Zhao Li' + +_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' +_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' +_citation_journal_abbrev 'Acta Cryst.' +_citation_journal_volume B43 +_citation_page_first 127 +_citation_page_last 132 +_citation_year 1987 + +_cell_length_a 1.0 +_cell_length_b 1.0 +_cell_length_c 1.0 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1 + +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_Hall 'P 1' +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 + +_symmetry_equiv_pos_as_xyz 'x,y,z' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge diff --git a/Examples/NPT-Gibbs/Output/System_0_Empty-Box.cif_39_39_39_240.000000_1245000.000000.data b/Examples/NPT-Gibbs/Output/System_0_Empty-Box.cif_39_39_39_240.000000_1245000.000000.data new file mode 100644 index 0000000..3662ddd --- /dev/null +++ b/Examples/NPT-Gibbs/Output/System_0_Empty-Box.cif_39_39_39_240.000000_1245000.000000.data @@ -0,0 +1,16842 @@ +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001, vdw_real size: 16001, fourier_size: 0 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.07498 +Box Volume: 59319.00000 +Box Beta: 0.00501 +Box Temperature: 240.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 0.00000, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 0.00000, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.00007 sec +Ewald Summation (total energy) on the CPU took 0.00007 secs +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -12071.55453 (-14518.75179 kJ/mol) +Component 1, Atom Self Exclusion Energy: 12087.37520 (14537.77969 kJ/mol) +DEBUG: comp: 1, IntraE: -12071.55453, SelfE: 12087.37520 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 120 120 120 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 3610, GPU WV: 3610 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00000 secs +Ewald Summation (total energy) on the GPU took 0.00000 secs +Total GPU Energy: +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 650 full molecule +Creating 0 Molecule for Component 1; There are 0 Molecules of that component in the System +Delta E in creating molecules: +Creating 1 Molecule for Component 1; There are 1 Molecules of that component in the System +Delta E in creating molecules: +Creating 2 Molecule for Component 1; There are 2 Molecules of that component in the System +Delta E in creating molecules: +Creating 3 Molecule for Component 1; There are 3 Molecules of that component in the System +Delta E in creating molecules: +Creating 4 Molecule for Component 1; There are 4 Molecules of that component in the System +Delta E in creating molecules: +Creating 5 Molecule for Component 1; There are 5 Molecules of that component in the System +Delta E in creating molecules: +Creating 6 Molecule for Component 1; There are 6 Molecules of that component in the System +Delta E in creating molecules: +Creating 7 Molecule for Component 1; There are 7 Molecules of that component in the System +Delta E in creating molecules: +Creating 8 Molecule for Component 1; There are 8 Molecules of that component in the System +Delta E in creating molecules: +Creating 9 Molecule for Component 1; There are 9 Molecules of that component in the System +Delta E in creating molecules: +Creating 10 Molecule for Component 1; There are 10 Molecules of that component in the System +Delta E in creating molecules: +Creating 11 Molecule for Component 1; There are 11 Molecules of that component in the System +Delta E in creating molecules: +Creating 12 Molecule for Component 1; There are 12 Molecules of that component in the System +Delta E in creating molecules: +Creating 13 Molecule for Component 1; There are 13 Molecules of that component in the System +Delta E in creating molecules: +Creating 14 Molecule for Component 1; There are 14 Molecules of that component in the System +Delta E in creating molecules: +Creating 15 Molecule for Component 1; There are 15 Molecules of that component in the System +Delta E in creating molecules: +Creating 16 Molecule for Component 1; There are 16 Molecules of that component in the System +Delta E in creating molecules: +Creating 17 Molecule for Component 1; There are 17 Molecules of that component in the System +Delta E in creating molecules: +Creating 18 Molecule for Component 1; There are 18 Molecules of that component in the System +Delta E in creating molecules: +Creating 19 Molecule for Component 1; There are 19 Molecules of that component in the System +Delta E in creating molecules: +Creating 20 Molecule for Component 1; There are 20 Molecules of that component in the System +Delta E in creating molecules: +Creating 21 Molecule for Component 1; There are 21 Molecules of that component in the System +Delta E in creating molecules: +Creating 22 Molecule for Component 1; There are 22 Molecules of that component in the System +Delta E in creating molecules: +Creating 23 Molecule for Component 1; There are 23 Molecules of that component in the System +Delta E in creating molecules: +Creating 24 Molecule for Component 1; There are 24 Molecules of that component in the System +Delta E in creating molecules: +Creating 25 Molecule for Component 1; There are 25 Molecules of that component in the System +Delta E in creating molecules: +Creating 26 Molecule for Component 1; There are 26 Molecules of that component in the System +Delta E in creating molecules: +Creating 27 Molecule for Component 1; There are 27 Molecules of that component in the System +Delta E in creating molecules: +Creating 28 Molecule for Component 1; There are 28 Molecules of that component in the System +Delta E in creating molecules: +Creating 29 Molecule for Component 1; There are 29 Molecules of that component in the System +Delta E in creating molecules: +Creating 30 Molecule for Component 1; There are 30 Molecules of that component in the System +Delta E in creating molecules: +Creating 31 Molecule for Component 1; There are 31 Molecules of that component in the System +Delta E in creating molecules: +Creating 32 Molecule for Component 1; There are 32 Molecules of that component in the System +Delta E in creating molecules: +Creating 33 Molecule for Component 1; There are 33 Molecules of that component in the System +Delta E in creating molecules: +Creating 34 Molecule for Component 1; There are 34 Molecules of that component in the System +Delta E in creating molecules: +Creating 35 Molecule for Component 1; There are 35 Molecules of that component in the System +Delta E in creating molecules: +Creating 36 Molecule for Component 1; There are 36 Molecules of that component in the System +Delta E in creating molecules: +Creating 37 Molecule for Component 1; There are 37 Molecules of that component in the System +Delta E in creating molecules: +Creating 38 Molecule for Component 1; There are 38 Molecules of that component in the System +Delta E in creating molecules: +Creating 39 Molecule for Component 1; There are 39 Molecules of that component in the System +Delta E in creating molecules: +Creating 40 Molecule for Component 1; There are 40 Molecules of that component in the System +Delta E in creating molecules: +Creating 41 Molecule for Component 1; There are 41 Molecules of that component in the System +Delta E in creating molecules: +Creating 42 Molecule for Component 1; There are 42 Molecules of that component in the System +Delta E in creating molecules: +Creating 43 Molecule for Component 1; There are 43 Molecules of that component in the System +Delta E in creating molecules: +Creating 44 Molecule for Component 1; There are 44 Molecules of that component in the System +Delta E in creating molecules: +Creating 45 Molecule for Component 1; There are 45 Molecules of that component in the System +Delta E in creating molecules: +Creating 46 Molecule for Component 1; There are 46 Molecules of that component in the System +Delta E in creating molecules: +Creating 47 Molecule for Component 1; There are 47 Molecules of that component in the System +Delta E in creating molecules: +Creating 48 Molecule for Component 1; There are 48 Molecules of that component in the System +Delta E in creating molecules: +Creating 49 Molecule for Component 1; There are 49 Molecules of that component in the System +Delta E in creating molecules: +Creating 50 Molecule for Component 1; There are 50 Molecules of that component in the System +Delta E in creating molecules: +Creating 51 Molecule for Component 1; There are 51 Molecules of that component in the System +Delta E in creating molecules: +Creating 52 Molecule for Component 1; There are 52 Molecules of that component in the System +Delta E in creating molecules: +Creating 53 Molecule for Component 1; There are 53 Molecules of that component in the System +Delta E in creating molecules: +Creating 54 Molecule for Component 1; There are 54 Molecules of that component in the System +Delta E in creating molecules: +Creating 55 Molecule for Component 1; There are 55 Molecules of that component in the System +Delta E in creating molecules: +Creating 56 Molecule for Component 1; There are 56 Molecules of that component in the System +Delta E in creating molecules: +Creating 57 Molecule for Component 1; There are 57 Molecules of that component in the System +Delta E in creating molecules: +Creating 58 Molecule for Component 1; There are 58 Molecules of that component in the System +Delta E in creating molecules: +Creating 59 Molecule for Component 1; There are 59 Molecules of that component in the System +Delta E in creating molecules: +Creating 60 Molecule for Component 1; There are 60 Molecules of that component in the System +Delta E in creating molecules: +Creating 61 Molecule for Component 1; There are 61 Molecules of that component in the System +Delta E in creating molecules: +Creating 62 Molecule for Component 1; There are 62 Molecules of that component in the System +Delta E in creating molecules: +Creating 63 Molecule for Component 1; There are 63 Molecules of that component in the System +Delta E in creating molecules: +Creating 64 Molecule for Component 1; There are 64 Molecules of that component in the System +Delta E in creating molecules: +Creating 65 Molecule for Component 1; There are 65 Molecules of that component in the System +Delta E in creating molecules: +Creating 66 Molecule for Component 1; There are 66 Molecules of that component in the System +Delta E in creating molecules: +Creating 67 Molecule for Component 1; There are 67 Molecules of that component in the System +Delta E in creating molecules: +Creating 68 Molecule for Component 1; There are 68 Molecules of that component in the System +Delta E in creating molecules: +Creating 69 Molecule for Component 1; There are 69 Molecules of that component in the System +Delta E in creating molecules: +Creating 70 Molecule for Component 1; There are 70 Molecules of that component in the System +Delta E in creating molecules: +Creating 71 Molecule for Component 1; There are 71 Molecules of that component in the System +Delta E in creating molecules: +Creating 72 Molecule for Component 1; There are 72 Molecules of that component in the System +Delta E in creating molecules: +Creating 73 Molecule for Component 1; There are 73 Molecules of that component in the System +Delta E in creating molecules: +Creating 74 Molecule for Component 1; There are 74 Molecules of that component in the System +Delta E in creating molecules: +Creating 75 Molecule for Component 1; There are 75 Molecules of that component in the System +Delta E in creating molecules: +Creating 76 Molecule for Component 1; There are 76 Molecules of that component in the System +Delta E in creating molecules: +Creating 77 Molecule for Component 1; There are 77 Molecules of that component in the System +Delta E in creating molecules: +Creating 78 Molecule for Component 1; There are 78 Molecules of that component in the System +Delta E in creating molecules: +Creating 79 Molecule for Component 1; There are 79 Molecules of that component in the System +Delta E in creating molecules: +Creating 80 Molecule for Component 1; There are 80 Molecules of that component in the System +Delta E in creating molecules: +Creating 81 Molecule for Component 1; There are 81 Molecules of that component in the System +Delta E in creating molecules: +Creating 82 Molecule for Component 1; There are 82 Molecules of that component in the System +Delta E in creating molecules: +Creating 83 Molecule for Component 1; There are 83 Molecules of that component in the System +Delta E in creating molecules: +Creating 84 Molecule for Component 1; There are 84 Molecules of that component in the System +Delta E in creating molecules: +Creating 85 Molecule for Component 1; There are 85 Molecules of that component in the System +Delta E in creating molecules: +Creating 86 Molecule for Component 1; There are 86 Molecules of that component in the System +Delta E in creating molecules: +Creating 87 Molecule for Component 1; There are 87 Molecules of that component in the System +Delta E in creating molecules: +Creating 88 Molecule for Component 1; There are 88 Molecules of that component in the System +Delta E in creating molecules: +Creating 89 Molecule for Component 1; There are 89 Molecules of that component in the System +Delta E in creating molecules: +Creating 90 Molecule for Component 1; There are 90 Molecules of that component in the System +Delta E in creating molecules: +Creating 91 Molecule for Component 1; There are 91 Molecules of that component in the System +Delta E in creating molecules: +Creating 92 Molecule for Component 1; There are 92 Molecules of that component in the System +Delta E in creating molecules: +Creating 93 Molecule for Component 1; There are 93 Molecules of that component in the System +Delta E in creating molecules: +Creating 94 Molecule for Component 1; There are 94 Molecules of that component in the System +Delta E in creating molecules: +Creating 95 Molecule for Component 1; There are 95 Molecules of that component in the System +Delta E in creating molecules: +Creating 96 Molecule for Component 1; There are 96 Molecules of that component in the System +Delta E in creating molecules: +Creating 97 Molecule for Component 1; There are 97 Molecules of that component in the System +Delta E in creating molecules: +Creating 98 Molecule for Component 1; There are 98 Molecules of that component in the System +Delta E in creating molecules: +Creating 99 Molecule for Component 1; There are 99 Molecules of that component in the System +Delta E in creating molecules: +Creating 100 Molecule for Component 1; There are 100 Molecules of that component in the System +Delta E in creating molecules: +Creating 101 Molecule for Component 1; There are 101 Molecules of that component in the System +Delta E in creating molecules: +Creating 102 Molecule for Component 1; There are 102 Molecules of that component in the System +Delta E in creating molecules: +Creating 103 Molecule for Component 1; There are 103 Molecules of that component in the System +Delta E in creating molecules: +Creating 104 Molecule for Component 1; There are 104 Molecules of that component in the System +Delta E in creating molecules: +Creating 105 Molecule for Component 1; There are 105 Molecules of that component in the System +Delta E in creating molecules: +Creating 106 Molecule for Component 1; There are 106 Molecules of that component in the System +Delta E in creating molecules: +Creating 107 Molecule for Component 1; There are 107 Molecules of that component in the System +Delta E in creating molecules: +Creating 108 Molecule for Component 1; There are 108 Molecules of that component in the System +Delta E in creating molecules: +Creating 109 Molecule for Component 1; There are 109 Molecules of that component in the System +Delta E in creating molecules: +Creating 110 Molecule for Component 1; There are 110 Molecules of that component in the System +Delta E in creating molecules: +Creating 111 Molecule for Component 1; There are 111 Molecules of that component in the System +Delta E in creating molecules: +Creating 112 Molecule for Component 1; There are 112 Molecules of that component in the System +Delta E in creating molecules: +Creating 113 Molecule for Component 1; There are 113 Molecules of that component in the System +Delta E in creating molecules: +Creating 114 Molecule for Component 1; There are 114 Molecules of that component in the System +Delta E in creating molecules: +Creating 115 Molecule for Component 1; There are 115 Molecules of that component in the System +Delta E in creating molecules: +Creating 116 Molecule for Component 1; There are 116 Molecules of that component in the System +Delta E in creating molecules: +Creating 117 Molecule for Component 1; There are 117 Molecules of that component in the System +Delta E in creating molecules: +Creating 118 Molecule for Component 1; There are 118 Molecules of that component in the System +Delta E in creating molecules: +Creating 119 Molecule for Component 1; There are 119 Molecules of that component in the System +Delta E in creating molecules: +Creating 120 Molecule for Component 1; There are 120 Molecules of that component in the System +Delta E in creating molecules: +Creating 121 Molecule for Component 1; There are 121 Molecules of that component in the System +Delta E in creating molecules: +Creating 122 Molecule for Component 1; There are 122 Molecules of that component in the System +Delta E in creating molecules: +Creating 123 Molecule for Component 1; There are 123 Molecules of that component in the System +Delta E in creating molecules: +Creating 124 Molecule for Component 1; There are 124 Molecules of that component in the System +Delta E in creating molecules: +Creating 125 Molecule for Component 1; There are 125 Molecules of that component in the System +Delta E in creating molecules: +Creating 126 Molecule for Component 1; There are 126 Molecules of that component in the System +Delta E in creating molecules: +Creating 127 Molecule for Component 1; There are 127 Molecules of that component in the System +Delta E in creating molecules: +Creating 128 Molecule for Component 1; There are 128 Molecules of that component in the System +Delta E in creating molecules: +Creating 129 Molecule for Component 1; There are 129 Molecules of that component in the System +Delta E in creating molecules: +Creating 130 Molecule for Component 1; There are 130 Molecules of that component in the System +Delta E in creating molecules: +Creating 131 Molecule for Component 1; There are 131 Molecules of that component in the System +Delta E in creating molecules: +Creating 132 Molecule for Component 1; There are 132 Molecules of that component in the System +Delta E in creating molecules: +Creating 133 Molecule for Component 1; There are 133 Molecules of that component in the System +Delta E in creating molecules: +Creating 134 Molecule for Component 1; There are 134 Molecules of that component in the System +Delta E in creating molecules: +Creating 135 Molecule for Component 1; There are 135 Molecules of that component in the System +Delta E in creating molecules: +Creating 136 Molecule for Component 1; There are 136 Molecules of that component in the System +Delta E in creating molecules: +Creating 137 Molecule for Component 1; There are 137 Molecules of that component in the System +Delta E in creating molecules: +Creating 138 Molecule for Component 1; There are 138 Molecules of that component in the System +Delta E in creating molecules: +Creating 139 Molecule for Component 1; There are 139 Molecules of that component in the System +Delta E in creating molecules: +Creating 140 Molecule for Component 1; There are 140 Molecules of that component in the System +Delta E in creating molecules: +Creating 141 Molecule for Component 1; There are 141 Molecules of that component in the System +Delta E in creating molecules: +Creating 142 Molecule for Component 1; There are 142 Molecules of that component in the System +Delta E in creating molecules: +Creating 143 Molecule for Component 1; There are 143 Molecules of that component in the System +Delta E in creating molecules: +Creating 144 Molecule for Component 1; There are 144 Molecules of that component in the System +Delta E in creating molecules: +Creating 145 Molecule for Component 1; There are 145 Molecules of that component in the System +Delta E in creating molecules: +Creating 146 Molecule for Component 1; There are 146 Molecules of that component in the System +Delta E in creating molecules: +Creating 147 Molecule for Component 1; There are 147 Molecules of that component in the System +Delta E in creating molecules: +Creating 148 Molecule for Component 1; There are 148 Molecules of that component in the System +Delta E in creating molecules: +Creating 149 Molecule for Component 1; There are 149 Molecules of that component in the System +Delta E in creating molecules: +Creating 150 Molecule for Component 1; There are 150 Molecules of that component in the System +Delta E in creating molecules: +Creating 151 Molecule for Component 1; There are 151 Molecules of that component in the System +Delta E in creating molecules: +Creating 152 Molecule for Component 1; There are 152 Molecules of that component in the System +Delta E in creating molecules: +Creating 153 Molecule for Component 1; There are 153 Molecules of that component in the System +Delta E in creating molecules: +Creating 154 Molecule for Component 1; There are 154 Molecules of that component in the System +Delta E in creating molecules: +Creating 155 Molecule for Component 1; There are 155 Molecules of that component in the System +Delta E in creating molecules: +Creating 156 Molecule for Component 1; There are 156 Molecules of that component in the System +Delta E in creating molecules: +Creating 157 Molecule for Component 1; There are 157 Molecules of that component in the System +Delta E in creating molecules: +Creating 158 Molecule for Component 1; There are 158 Molecules of that component in the System +Delta E in creating molecules: +Creating 159 Molecule for Component 1; There are 159 Molecules of that component in the System +Delta E in creating molecules: +Creating 160 Molecule for Component 1; There are 160 Molecules of that component in the System +Delta E in creating molecules: +Creating 161 Molecule for Component 1; There are 161 Molecules of that component in the System +Delta E in creating molecules: +Creating 162 Molecule for Component 1; There are 162 Molecules of that component in the System +Delta E in creating molecules: +Creating 163 Molecule for Component 1; There are 163 Molecules of that component in the System +Delta E in creating molecules: +Creating 164 Molecule for Component 1; There are 164 Molecules of that component in the System +Delta E in creating molecules: +Creating 165 Molecule for Component 1; There are 165 Molecules of that component in the System +Delta E in creating molecules: +Creating 166 Molecule for Component 1; There are 166 Molecules of that component in the System +Delta E in creating molecules: +Creating 167 Molecule for Component 1; There are 167 Molecules of that component in the System +Delta E in creating molecules: +Creating 168 Molecule for Component 1; There are 168 Molecules of that component in the System +Delta E in creating molecules: +Creating 169 Molecule for Component 1; There are 169 Molecules of that component in the System +Delta E in creating molecules: +Creating 170 Molecule for Component 1; There are 170 Molecules of that component in the System +Delta E in creating molecules: +Creating 171 Molecule for Component 1; There are 171 Molecules of that component in the System +Delta E in creating molecules: +Creating 172 Molecule for Component 1; There are 172 Molecules of that component in the System +Delta E in creating molecules: +Creating 173 Molecule for Component 1; There are 173 Molecules of that component in the System +Delta E in creating molecules: +Creating 174 Molecule for Component 1; There are 174 Molecules of that component in the System +Delta E in creating molecules: +Creating 175 Molecule for Component 1; There are 175 Molecules of that component in the System +Delta E in creating molecules: +Creating 176 Molecule for Component 1; There are 176 Molecules of that component in the System +Delta E in creating molecules: +Creating 177 Molecule for Component 1; There are 177 Molecules of that component in the System +Delta E in creating molecules: +Creating 178 Molecule for Component 1; There are 178 Molecules of that component in the System +Delta E in creating molecules: +Creating 179 Molecule for Component 1; There are 179 Molecules of that component in the System +Delta E in creating molecules: +Creating 180 Molecule for Component 1; There are 180 Molecules of that component in the System +Delta E in creating molecules: +Creating 181 Molecule for Component 1; There are 181 Molecules of that component in the System +Delta E in creating molecules: +Creating 182 Molecule for Component 1; There are 182 Molecules of that component in the System +Delta E in creating molecules: +Creating 183 Molecule for Component 1; There are 183 Molecules of that component in the System +Delta E in creating molecules: +Creating 184 Molecule for Component 1; There are 184 Molecules of that component in the System +Delta E in creating molecules: +Creating 185 Molecule for Component 1; There are 185 Molecules of that component in the System +Delta E in creating molecules: +Creating 186 Molecule for Component 1; There are 186 Molecules of that component in the System +Delta E in creating molecules: +Creating 187 Molecule for Component 1; There are 187 Molecules of that component in the System +Delta E in creating molecules: +Creating 188 Molecule for Component 1; There are 188 Molecules of that component in the System +Delta E in creating molecules: +Creating 189 Molecule for Component 1; There are 189 Molecules of that component in the System +Delta E in creating molecules: +Creating 190 Molecule for Component 1; There are 190 Molecules of that component in the System +Delta E in creating molecules: +Creating 191 Molecule for Component 1; There are 191 Molecules of that component in the System +Delta E in creating molecules: +Creating 192 Molecule for Component 1; There are 192 Molecules of that component in the System +Delta E in creating molecules: +Creating 193 Molecule for Component 1; There are 193 Molecules of that component in the System +Delta E in creating molecules: +Creating 194 Molecule for Component 1; There are 194 Molecules of that component in the System +Delta E in creating molecules: +Creating 195 Molecule for Component 1; There are 195 Molecules of that component in the System +Delta E in creating molecules: +Creating 196 Molecule for Component 1; There are 196 Molecules of that component in the System +Delta E in creating molecules: +Creating 197 Molecule for Component 1; There are 197 Molecules of that component in the System +Delta E in creating molecules: +Creating 198 Molecule for Component 1; There are 198 Molecules of that component in the System +Delta E in creating molecules: +Creating 199 Molecule for Component 1; There are 199 Molecules of that component in the System +Delta E in creating molecules: +Creating 200 Molecule for Component 1; There are 200 Molecules of that component in the System +Delta E in creating molecules: +Creating 201 Molecule for Component 1; There are 201 Molecules of that component in the System +Delta E in creating molecules: +Creating 202 Molecule for Component 1; There are 202 Molecules of that component in the System +Delta E in creating molecules: +Creating 203 Molecule for Component 1; There are 203 Molecules of that component in the System +Delta E in creating molecules: +Creating 204 Molecule for Component 1; There are 204 Molecules of that component in the System +Delta E in creating molecules: +Creating 205 Molecule for Component 1; There are 205 Molecules of that component in the System +Delta E in creating molecules: +Creating 206 Molecule for Component 1; There are 206 Molecules of that component in the System +Delta E in creating molecules: +Creating 207 Molecule for Component 1; There are 207 Molecules of that component in the System +Delta E in creating molecules: +Creating 208 Molecule for Component 1; There are 208 Molecules of that component in the System +Delta E in creating molecules: +Creating 209 Molecule for Component 1; There are 209 Molecules of that component in the System +Delta E in creating molecules: +Creating 210 Molecule for Component 1; There are 210 Molecules of that component in the System +Delta E in creating molecules: +Creating 211 Molecule for Component 1; There are 211 Molecules of that component in the System +Delta E in creating molecules: +Creating 212 Molecule for Component 1; There are 212 Molecules of that component in the System +Delta E in creating molecules: +Creating 213 Molecule for Component 1; There are 213 Molecules of that component in the System +Delta E in creating molecules: +Creating 214 Molecule for Component 1; There are 214 Molecules of that component in the System +Delta E in creating molecules: +Creating 215 Molecule for Component 1; There are 215 Molecules of that component in the System +Delta E in creating molecules: +Creating 216 Molecule for Component 1; There are 216 Molecules of that component in the System +Delta E in creating molecules: +Creating 217 Molecule for Component 1; There are 217 Molecules of that component in the System +Delta E in creating molecules: +Creating 218 Molecule for Component 1; There are 218 Molecules of that component in the System +Delta E in creating molecules: +Creating 219 Molecule for Component 1; There are 219 Molecules of that component in the System +Delta E in creating molecules: +Creating 220 Molecule for Component 1; There are 220 Molecules of that component in the System +Delta E in creating molecules: +Creating 221 Molecule for Component 1; There are 221 Molecules of that component in the System +Delta E in creating molecules: +Creating 222 Molecule for Component 1; There are 222 Molecules of that component in the System +Delta E in creating molecules: +Creating 223 Molecule for Component 1; There are 223 Molecules of that component in the System +Delta E in creating molecules: +Creating 224 Molecule for Component 1; There are 224 Molecules of that component in the System +Delta E in creating molecules: +Creating 225 Molecule for Component 1; There are 225 Molecules of that component in the System +Delta E in creating molecules: +Creating 226 Molecule for Component 1; There are 226 Molecules of that component in the System +Delta E in creating molecules: +Creating 227 Molecule for Component 1; There are 227 Molecules of that component in the System +Delta E in creating molecules: +Creating 228 Molecule for Component 1; There are 228 Molecules of that component in the System +Delta E in creating molecules: +Creating 229 Molecule for Component 1; There are 229 Molecules of that component in the System +Delta E in creating molecules: +Creating 230 Molecule for Component 1; There are 230 Molecules of that component in the System +Delta E in creating molecules: +Creating 231 Molecule for Component 1; There are 231 Molecules of that component in the System +Delta E in creating molecules: +Creating 232 Molecule for Component 1; There are 232 Molecules of that component in the System +Delta E in creating molecules: +Creating 233 Molecule for Component 1; There are 233 Molecules of that component in the System +Delta E in creating molecules: +Creating 234 Molecule for Component 1; There are 234 Molecules of that component in the System +Delta E in creating molecules: +Creating 235 Molecule for Component 1; There are 235 Molecules of that component in the System +Delta E in creating molecules: +Creating 236 Molecule for Component 1; There are 236 Molecules of that component in the System +Delta E in creating molecules: +Creating 237 Molecule for Component 1; There are 237 Molecules of that component in the System +Delta E in creating molecules: +Creating 238 Molecule for Component 1; There are 238 Molecules of that component in the System +Delta E in creating molecules: +Creating 239 Molecule for Component 1; There are 239 Molecules of that component in the System +Delta E in creating molecules: +Creating 240 Molecule for Component 1; There are 240 Molecules of that component in the System +Delta E in creating molecules: +Creating 241 Molecule for Component 1; There are 241 Molecules of that component in the System +Delta E in creating molecules: +Creating 242 Molecule for Component 1; There are 242 Molecules of that component in the System +Delta E in creating molecules: +Creating 243 Molecule for Component 1; There are 243 Molecules of that component in the System +Delta E in creating molecules: +Creating 244 Molecule for Component 1; There are 244 Molecules of that component in the System +Delta E in creating molecules: +Creating 245 Molecule for Component 1; There are 245 Molecules of that component in the System +Delta E in creating molecules: +Creating 246 Molecule for Component 1; There are 246 Molecules of that component in the System +Delta E in creating molecules: +Creating 247 Molecule for Component 1; There are 247 Molecules of that component in the System +Delta E in creating molecules: +Creating 248 Molecule for Component 1; There are 248 Molecules of that component in the System +Delta E in creating molecules: +Creating 249 Molecule for Component 1; There are 249 Molecules of that component in the System +Delta E in creating molecules: +Creating 250 Molecule for Component 1; There are 250 Molecules of that component in the System +Delta E in creating molecules: +Creating 251 Molecule for Component 1; There are 251 Molecules of that component in the System +Delta E in creating molecules: +Creating 252 Molecule for Component 1; There are 252 Molecules of that component in the System +Delta E in creating molecules: +Creating 253 Molecule for Component 1; There are 253 Molecules of that component in the System +Delta E in creating molecules: +Creating 254 Molecule for Component 1; There are 254 Molecules of that component in the System +Delta E in creating molecules: +Creating 255 Molecule for Component 1; There are 255 Molecules of that component in the System +Delta E in creating molecules: +Creating 256 Molecule for Component 1; There are 256 Molecules of that component in the System +Delta E in creating molecules: +Creating 257 Molecule for Component 1; There are 257 Molecules of that component in the System +Delta E in creating molecules: +Creating 258 Molecule for Component 1; There are 258 Molecules of that component in the System +Delta E in creating molecules: +Creating 259 Molecule for Component 1; There are 259 Molecules of that component in the System +Delta E in creating molecules: +Creating 260 Molecule for Component 1; There are 260 Molecules of that component in the System +Delta E in creating molecules: +Creating 261 Molecule for Component 1; There are 261 Molecules of that component in the System +Delta E in creating molecules: +Creating 262 Molecule for Component 1; There are 262 Molecules of that component in the System +Delta E in creating molecules: +Creating 263 Molecule for Component 1; There are 263 Molecules of that component in the System +Delta E in creating molecules: +Creating 264 Molecule for Component 1; There are 264 Molecules of that component in the System +Delta E in creating molecules: +Creating 265 Molecule for Component 1; There are 265 Molecules of that component in the System +Delta E in creating molecules: +Creating 266 Molecule for Component 1; There are 266 Molecules of that component in the System +Delta E in creating molecules: +Creating 267 Molecule for Component 1; There are 267 Molecules of that component in the System +Delta E in creating molecules: +Creating 268 Molecule for Component 1; There are 268 Molecules of that component in the System +Delta E in creating molecules: +Creating 269 Molecule for Component 1; There are 269 Molecules of that component in the System +Delta E in creating molecules: +Creating 270 Molecule for Component 1; There are 270 Molecules of that component in the System +Delta E in creating molecules: +Creating 271 Molecule for Component 1; There are 271 Molecules of that component in the System +Delta E in creating molecules: +Creating 272 Molecule for Component 1; There are 272 Molecules of that component in the System +Delta E in creating molecules: +Creating 273 Molecule for Component 1; There are 273 Molecules of that component in the System +Delta E in creating molecules: +Creating 274 Molecule for Component 1; There are 274 Molecules of that component in the System +Delta E in creating molecules: +Creating 275 Molecule for Component 1; There are 275 Molecules of that component in the System +Delta E in creating molecules: +Creating 276 Molecule for Component 1; There are 276 Molecules of that component in the System +Delta E in creating molecules: +Creating 277 Molecule for Component 1; There are 277 Molecules of that component in the System +Delta E in creating molecules: +Creating 278 Molecule for Component 1; There are 278 Molecules of that component in the System +Delta E in creating molecules: +Creating 279 Molecule for Component 1; There are 279 Molecules of that component in the System +Delta E in creating molecules: +Creating 280 Molecule for Component 1; There are 280 Molecules of that component in the System +Delta E in creating molecules: +Creating 281 Molecule for Component 1; There are 281 Molecules of that component in the System +Delta E in creating molecules: +Creating 282 Molecule for Component 1; There are 282 Molecules of that component in the System +Delta E in creating molecules: +Creating 283 Molecule for Component 1; There are 283 Molecules of that component in the System +Delta E in creating molecules: +Creating 284 Molecule for Component 1; There are 284 Molecules of that component in the System +Delta E in creating molecules: +Creating 285 Molecule for Component 1; There are 285 Molecules of that component in the System +Delta E in creating molecules: +Creating 286 Molecule for Component 1; There are 286 Molecules of that component in the System +Delta E in creating molecules: +Creating 287 Molecule for Component 1; There are 287 Molecules of that component in the System +Delta E in creating molecules: +Creating 288 Molecule for Component 1; There are 288 Molecules of that component in the System +Delta E in creating molecules: +Creating 289 Molecule for Component 1; There are 289 Molecules of that component in the System +Delta E in creating molecules: +Creating 290 Molecule for Component 1; There are 290 Molecules of that component in the System +Delta E in creating molecules: +Creating 291 Molecule for Component 1; There are 291 Molecules of that component in the System +Delta E in creating molecules: +Creating 292 Molecule for Component 1; There are 292 Molecules of that component in the System +Delta E in creating molecules: +Creating 293 Molecule for Component 1; There are 293 Molecules of that component in the System +Delta E in creating molecules: +Creating 294 Molecule for Component 1; There are 294 Molecules of that component in the System +Delta E in creating molecules: +Creating 295 Molecule for Component 1; There are 295 Molecules of that component in the System +Delta E in creating molecules: +Creating 296 Molecule for Component 1; There are 296 Molecules of that component in the System +Delta E in creating molecules: +Creating 297 Molecule for Component 1; There are 297 Molecules of that component in the System +Delta E in creating molecules: +Creating 298 Molecule for Component 1; There are 298 Molecules of that component in the System +Delta E in creating molecules: +Creating 299 Molecule for Component 1; There are 299 Molecules of that component in the System +Delta E in creating molecules: +Creating 300 Molecule for Component 1; There are 300 Molecules of that component in the System +Delta E in creating molecules: +Creating 301 Molecule for Component 1; There are 301 Molecules of that component in the System +Delta E in creating molecules: +Creating 302 Molecule for Component 1; There are 302 Molecules of that component in the System +Delta E in creating molecules: +Creating 303 Molecule for Component 1; There are 303 Molecules of that component in the System +Delta E in creating molecules: +Creating 304 Molecule for Component 1; There are 304 Molecules of that component in the System +Delta E in creating molecules: +Creating 305 Molecule for Component 1; There are 305 Molecules of that component in the System +Delta E in creating molecules: +Creating 306 Molecule for Component 1; There are 306 Molecules of that component in the System +Delta E in creating molecules: +Creating 307 Molecule for Component 1; There are 307 Molecules of that component in the System +Delta E in creating molecules: +Creating 308 Molecule for Component 1; There are 308 Molecules of that component in the System +Delta E in creating molecules: +Creating 309 Molecule for Component 1; There are 309 Molecules of that component in the System +Delta E in creating molecules: +Creating 310 Molecule for Component 1; There are 310 Molecules of that component in the System +Delta E in creating molecules: +Creating 311 Molecule for Component 1; There are 311 Molecules of that component in the System +Delta E in creating molecules: +Creating 312 Molecule for Component 1; There are 312 Molecules of that component in the System +Delta E in creating molecules: +Creating 313 Molecule for Component 1; There are 313 Molecules of that component in the System +Delta E in creating molecules: +Creating 314 Molecule for Component 1; There are 314 Molecules of that component in the System +Delta E in creating molecules: +Creating 315 Molecule for Component 1; There are 315 Molecules of that component in the System +Delta E in creating molecules: +Creating 316 Molecule for Component 1; There are 316 Molecules of that component in the System +Delta E in creating molecules: +Creating 317 Molecule for Component 1; There are 317 Molecules of that component in the System +Delta E in creating molecules: +Creating 318 Molecule for Component 1; There are 318 Molecules of that component in the System +Delta E in creating molecules: +Creating 319 Molecule for Component 1; There are 319 Molecules of that component in the System +Delta E in creating molecules: +Creating 320 Molecule for Component 1; There are 320 Molecules of that component in the System +Delta E in creating molecules: +Creating 321 Molecule for Component 1; There are 321 Molecules of that component in the System +Delta E in creating molecules: +Creating 322 Molecule for Component 1; There are 322 Molecules of that component in the System +Delta E in creating molecules: +Creating 323 Molecule for Component 1; There are 323 Molecules of that component in the System +Delta E in creating molecules: +Creating 324 Molecule for Component 1; There are 324 Molecules of that component in the System +Delta E in creating molecules: +Creating 325 Molecule for Component 1; There are 325 Molecules of that component in the System +Delta E in creating molecules: +Creating 326 Molecule for Component 1; There are 326 Molecules of that component in the System +Delta E in creating molecules: +Creating 327 Molecule for Component 1; There are 327 Molecules of that component in the System +Delta E in creating molecules: +Creating 328 Molecule for Component 1; There are 328 Molecules of that component in the System +Delta E in creating molecules: +Creating 329 Molecule for Component 1; There are 329 Molecules of that component in the System +Delta E in creating molecules: +Creating 330 Molecule for Component 1; There are 330 Molecules of that component in the System +Delta E in creating molecules: +Creating 331 Molecule for Component 1; There are 331 Molecules of that component in the System +Delta E in creating molecules: +Creating 332 Molecule for Component 1; There are 332 Molecules of that component in the System +Delta E in creating molecules: +Creating 333 Molecule for Component 1; There are 333 Molecules of that component in the System +Delta E in creating molecules: +Creating 334 Molecule for Component 1; There are 334 Molecules of that component in the System +Delta E in creating molecules: +Creating 335 Molecule for Component 1; There are 335 Molecules of that component in the System +Delta E in creating molecules: +Creating 336 Molecule for Component 1; There are 336 Molecules of that component in the System +Delta E in creating molecules: +Creating 337 Molecule for Component 1; There are 337 Molecules of that component in the System +Delta E in creating molecules: +Creating 338 Molecule for Component 1; There are 338 Molecules of that component in the System +Delta E in creating molecules: +Creating 339 Molecule for Component 1; There are 339 Molecules of that component in the System +Delta E in creating molecules: +Creating 340 Molecule for Component 1; There are 340 Molecules of that component in the System +Delta E in creating molecules: +Creating 341 Molecule for Component 1; There are 341 Molecules of that component in the System +Delta E in creating molecules: +Creating 342 Molecule for Component 1; There are 342 Molecules of that component in the System +Delta E in creating molecules: +Creating 343 Molecule for Component 1; There are 343 Molecules of that component in the System +Delta E in creating molecules: +Creating 344 Molecule for Component 1; There are 344 Molecules of that component in the System +Delta E in creating molecules: +Creating 345 Molecule for Component 1; There are 345 Molecules of that component in the System +Delta E in creating molecules: +Creating 346 Molecule for Component 1; There are 346 Molecules of that component in the System +Delta E in creating molecules: +Creating 347 Molecule for Component 1; There are 347 Molecules of that component in the System +Delta E in creating molecules: +Creating 348 Molecule for Component 1; There are 348 Molecules of that component in the System +Delta E in creating molecules: +Creating 349 Molecule for Component 1; There are 349 Molecules of that component in the System +Delta E in creating molecules: +Creating 350 Molecule for Component 1; There are 350 Molecules of that component in the System +Delta E in creating molecules: +Creating 351 Molecule for Component 1; There are 351 Molecules of that component in the System +Delta E in creating molecules: +Creating 352 Molecule for Component 1; There are 352 Molecules of that component in the System +Delta E in creating molecules: +Creating 353 Molecule for Component 1; There are 353 Molecules of that component in the System +Delta E in creating molecules: +Creating 354 Molecule for Component 1; There are 354 Molecules of that component in the System +Delta E in creating molecules: +Creating 355 Molecule for Component 1; There are 355 Molecules of that component in the System +Delta E in creating molecules: +Creating 356 Molecule for Component 1; There are 356 Molecules of that component in the System +Delta E in creating molecules: +Creating 357 Molecule for Component 1; There are 357 Molecules of that component in the System +Delta E in creating molecules: +Creating 358 Molecule for Component 1; There are 358 Molecules of that component in the System +Delta E in creating molecules: +Creating 359 Molecule for Component 1; There are 359 Molecules of that component in the System +Delta E in creating molecules: +Creating 360 Molecule for Component 1; There are 360 Molecules of that component in the System +Delta E in creating molecules: +Creating 361 Molecule for Component 1; There are 361 Molecules of that component in the System +Delta E in creating molecules: +Creating 362 Molecule for Component 1; There are 362 Molecules of that component in the System +Delta E in creating molecules: +Creating 363 Molecule for Component 1; There are 363 Molecules of that component in the System +Delta E in creating molecules: +Creating 364 Molecule for Component 1; There are 364 Molecules of that component in the System +Delta E in creating molecules: +Creating 365 Molecule for Component 1; There are 365 Molecules of that component in the System +Delta E in creating molecules: +Creating 366 Molecule for Component 1; There are 366 Molecules of that component in the System +Delta E in creating molecules: +Creating 367 Molecule for Component 1; There are 367 Molecules of that component in the System +Delta E in creating molecules: +Creating 368 Molecule for Component 1; There are 368 Molecules of that component in the System +Delta E in creating molecules: +Creating 369 Molecule for Component 1; There are 369 Molecules of that component in the System +Delta E in creating molecules: +Creating 370 Molecule for Component 1; There are 370 Molecules of that component in the System +Delta E in creating molecules: +Creating 371 Molecule for Component 1; There are 371 Molecules of that component in the System +Delta E in creating molecules: +Creating 372 Molecule for Component 1; There are 372 Molecules of that component in the System +Delta E in creating molecules: +Creating 373 Molecule for Component 1; There are 373 Molecules of that component in the System +Delta E in creating molecules: +Creating 374 Molecule for Component 1; There are 374 Molecules of that component in the System +Delta E in creating molecules: +Creating 375 Molecule for Component 1; There are 375 Molecules of that component in the System +Delta E in creating molecules: +Creating 376 Molecule for Component 1; There are 376 Molecules of that component in the System +Delta E in creating molecules: +Creating 377 Molecule for Component 1; There are 377 Molecules of that component in the System +Delta E in creating molecules: +Creating 378 Molecule for Component 1; There are 378 Molecules of that component in the System +Delta E in creating molecules: +Creating 379 Molecule for Component 1; There are 379 Molecules of that component in the System +Delta E in creating molecules: +Creating 380 Molecule for Component 1; There are 380 Molecules of that component in the System +Delta E in creating molecules: +Creating 381 Molecule for Component 1; There are 381 Molecules of that component in the System +Delta E in creating molecules: +Creating 382 Molecule for Component 1; There are 382 Molecules of that component in the System +Delta E in creating molecules: +Creating 383 Molecule for Component 1; There are 383 Molecules of that component in the System +Delta E in creating molecules: +Creating 384 Molecule for Component 1; There are 384 Molecules of that component in the System +Delta E in creating molecules: +Creating 385 Molecule for Component 1; There are 385 Molecules of that component in the System +Delta E in creating molecules: +Creating 386 Molecule for Component 1; There are 386 Molecules of that component in the System +Delta E in creating molecules: +Creating 387 Molecule for Component 1; There are 387 Molecules of that component in the System +Delta E in creating molecules: +Creating 388 Molecule for Component 1; There are 388 Molecules of that component in the System +Delta E in creating molecules: +Creating 389 Molecule for Component 1; There are 389 Molecules of that component in the System +Delta E in creating molecules: +Creating 390 Molecule for Component 1; There are 390 Molecules of that component in the System +Delta E in creating molecules: +Creating 391 Molecule for Component 1; There are 391 Molecules of that component in the System +Delta E in creating molecules: +Creating 392 Molecule for Component 1; There are 392 Molecules of that component in the System +Delta E in creating molecules: +Creating 393 Molecule for Component 1; There are 393 Molecules of that component in the System +Delta E in creating molecules: +Creating 394 Molecule for Component 1; There are 394 Molecules of that component in the System +Delta E in creating molecules: +Creating 395 Molecule for Component 1; There are 395 Molecules of that component in the System +Delta E in creating molecules: +Creating 396 Molecule for Component 1; There are 396 Molecules of that component in the System +Delta E in creating molecules: +Creating 397 Molecule for Component 1; There are 397 Molecules of that component in the System +Delta E in creating molecules: +Creating 398 Molecule for Component 1; There are 398 Molecules of that component in the System +Delta E in creating molecules: +Creating 399 Molecule for Component 1; There are 399 Molecules of that component in the System +Delta E in creating molecules: +Creating 400 Molecule for Component 1; There are 400 Molecules of that component in the System +Delta E in creating molecules: +Creating 401 Molecule for Component 1; There are 401 Molecules of that component in the System +Delta E in creating molecules: +Creating 402 Molecule for Component 1; There are 402 Molecules of that component in the System +Delta E in creating molecules: +Creating 403 Molecule for Component 1; There are 403 Molecules of that component in the System +Delta E in creating molecules: +Creating 404 Molecule for Component 1; There are 404 Molecules of that component in the System +Delta E in creating molecules: +Creating 405 Molecule for Component 1; There are 405 Molecules of that component in the System +Delta E in creating molecules: +Creating 406 Molecule for Component 1; There are 406 Molecules of that component in the System +Delta E in creating molecules: +Creating 407 Molecule for Component 1; There are 407 Molecules of that component in the System +Delta E in creating molecules: +Creating 408 Molecule for Component 1; There are 408 Molecules of that component in the System +Delta E in creating molecules: +Creating 409 Molecule for Component 1; There are 409 Molecules of that component in the System +Delta E in creating molecules: +Creating 410 Molecule for Component 1; There are 410 Molecules of that component in the System +Delta E in creating molecules: +Creating 411 Molecule for Component 1; There are 411 Molecules of that component in the System +Delta E in creating molecules: +Creating 412 Molecule for Component 1; There are 412 Molecules of that component in the System +Delta E in creating molecules: +Creating 413 Molecule for Component 1; There are 413 Molecules of that component in the System +Delta E in creating molecules: +Creating 414 Molecule for Component 1; There are 414 Molecules of that component in the System +Delta E in creating molecules: +Creating 415 Molecule for Component 1; There are 415 Molecules of that component in the System +Delta E in creating molecules: +Creating 416 Molecule for Component 1; There are 416 Molecules of that component in the System +Delta E in creating molecules: +Creating 417 Molecule for Component 1; There are 417 Molecules of that component in the System +Delta E in creating molecules: +Creating 418 Molecule for Component 1; There are 418 Molecules of that component in the System +Delta E in creating molecules: +Creating 419 Molecule for Component 1; There are 419 Molecules of that component in the System +Delta E in creating molecules: +Creating 420 Molecule for Component 1; There are 420 Molecules of that component in the System +Delta E in creating molecules: +Creating 421 Molecule for Component 1; There are 421 Molecules of that component in the System +Delta E in creating molecules: +Creating 422 Molecule for Component 1; There are 422 Molecules of that component in the System +Delta E in creating molecules: +Creating 423 Molecule for Component 1; There are 423 Molecules of that component in the System +Delta E in creating molecules: +Creating 424 Molecule for Component 1; There are 424 Molecules of that component in the System +Delta E in creating molecules: +Creating 425 Molecule for Component 1; There are 425 Molecules of that component in the System +Delta E in creating molecules: +Creating 426 Molecule for Component 1; There are 426 Molecules of that component in the System +Delta E in creating molecules: +Creating 427 Molecule for Component 1; There are 427 Molecules of that component in the System +Delta E in creating molecules: +Creating 428 Molecule for Component 1; There are 428 Molecules of that component in the System +Delta E in creating molecules: +Creating 429 Molecule for Component 1; There are 429 Molecules of that component in the System +Delta E in creating molecules: +Creating 430 Molecule for Component 1; There are 430 Molecules of that component in the System +Delta E in creating molecules: +Creating 431 Molecule for Component 1; There are 431 Molecules of that component in the System +Delta E in creating molecules: +Creating 432 Molecule for Component 1; There are 432 Molecules of that component in the System +Delta E in creating molecules: +Creating 433 Molecule for Component 1; There are 433 Molecules of that component in the System +Delta E in creating molecules: +Creating 434 Molecule for Component 1; There are 434 Molecules of that component in the System +Delta E in creating molecules: +Creating 435 Molecule for Component 1; There are 435 Molecules of that component in the System +Delta E in creating molecules: +Creating 436 Molecule for Component 1; There are 436 Molecules of that component in the System +Delta E in creating molecules: +Creating 437 Molecule for Component 1; There are 437 Molecules of that component in the System +Delta E in creating molecules: +Creating 438 Molecule for Component 1; There are 438 Molecules of that component in the System +Delta E in creating molecules: +Creating 439 Molecule for Component 1; There are 439 Molecules of that component in the System +Delta E in creating molecules: +Creating 440 Molecule for Component 1; There are 440 Molecules of that component in the System +Delta E in creating molecules: +Creating 441 Molecule for Component 1; There are 441 Molecules of that component in the System +Delta E in creating molecules: +Creating 442 Molecule for Component 1; There are 442 Molecules of that component in the System +Delta E in creating molecules: +Creating 443 Molecule for Component 1; There are 443 Molecules of that component in the System +Delta E in creating molecules: +Creating 444 Molecule for Component 1; There are 444 Molecules of that component in the System +Delta E in creating molecules: +Creating 445 Molecule for Component 1; There are 445 Molecules of that component in the System +Delta E in creating molecules: +Creating 446 Molecule for Component 1; There are 446 Molecules of that component in the System +Delta E in creating molecules: +Creating 447 Molecule for Component 1; There are 447 Molecules of that component in the System +Delta E in creating molecules: +Creating 448 Molecule for Component 1; There are 448 Molecules of that component in the System +Delta E in creating molecules: +Creating 449 Molecule for Component 1; There are 449 Molecules of that component in the System +Delta E in creating molecules: +Creating 450 Molecule for Component 1; There are 450 Molecules of that component in the System +Delta E in creating molecules: +Creating 451 Molecule for Component 1; There are 451 Molecules of that component in the System +Delta E in creating molecules: +Creating 452 Molecule for Component 1; There are 452 Molecules of that component in the System +Delta E in creating molecules: +Creating 453 Molecule for Component 1; There are 453 Molecules of that component in the System +Delta E in creating molecules: +Creating 454 Molecule for Component 1; There are 454 Molecules of that component in the System +Delta E in creating molecules: +Creating 455 Molecule for Component 1; There are 455 Molecules of that component in the System +Delta E in creating molecules: +Creating 456 Molecule for Component 1; There are 456 Molecules of that component in the System +Delta E in creating molecules: +Creating 457 Molecule for Component 1; There are 457 Molecules of that component in the System +Delta E in creating molecules: +Creating 458 Molecule for Component 1; There are 458 Molecules of that component in the System +Delta E in creating molecules: +Creating 459 Molecule for Component 1; There are 459 Molecules of that component in the System +Delta E in creating molecules: +Creating 460 Molecule for Component 1; There are 460 Molecules of that component in the System +Delta E in creating molecules: +Creating 461 Molecule for Component 1; There are 461 Molecules of that component in the System +Delta E in creating molecules: +Creating 462 Molecule for Component 1; There are 462 Molecules of that component in the System +Delta E in creating molecules: +Creating 463 Molecule for Component 1; There are 463 Molecules of that component in the System +Delta E in creating molecules: +Creating 464 Molecule for Component 1; There are 464 Molecules of that component in the System +Delta E in creating molecules: +Creating 465 Molecule for Component 1; There are 465 Molecules of that component in the System +Delta E in creating molecules: +Creating 466 Molecule for Component 1; There are 466 Molecules of that component in the System +Delta E in creating molecules: +Creating 467 Molecule for Component 1; There are 467 Molecules of that component in the System +Delta E in creating molecules: +Creating 468 Molecule for Component 1; There are 468 Molecules of that component in the System +Delta E in creating molecules: +Creating 469 Molecule for Component 1; There are 469 Molecules of that component in the System +Delta E in creating molecules: +Creating 470 Molecule for Component 1; There are 470 Molecules of that component in the System +Delta E in creating molecules: +Creating 471 Molecule for Component 1; There are 471 Molecules of that component in the System +Delta E in creating molecules: +Creating 472 Molecule for Component 1; There are 472 Molecules of that component in the System +Delta E in creating molecules: +Creating 473 Molecule for Component 1; There are 473 Molecules of that component in the System +Delta E in creating molecules: +Creating 474 Molecule for Component 1; There are 474 Molecules of that component in the System +Delta E in creating molecules: +Creating 475 Molecule for Component 1; There are 475 Molecules of that component in the System +Delta E in creating molecules: +Creating 476 Molecule for Component 1; There are 476 Molecules of that component in the System +Delta E in creating molecules: +Creating 477 Molecule for Component 1; There are 477 Molecules of that component in the System +Delta E in creating molecules: +Creating 478 Molecule for Component 1; There are 478 Molecules of that component in the System +Delta E in creating molecules: +Creating 479 Molecule for Component 1; There are 479 Molecules of that component in the System +Delta E in creating molecules: +Creating 480 Molecule for Component 1; There are 480 Molecules of that component in the System +Delta E in creating molecules: +Creating 481 Molecule for Component 1; There are 481 Molecules of that component in the System +Delta E in creating molecules: +Creating 482 Molecule for Component 1; There are 482 Molecules of that component in the System +Delta E in creating molecules: +Creating 483 Molecule for Component 1; There are 483 Molecules of that component in the System +Delta E in creating molecules: +Creating 484 Molecule for Component 1; There are 484 Molecules of that component in the System +Delta E in creating molecules: +Creating 485 Molecule for Component 1; There are 485 Molecules of that component in the System +Delta E in creating molecules: +Creating 486 Molecule for Component 1; There are 486 Molecules of that component in the System +Delta E in creating molecules: +Creating 487 Molecule for Component 1; There are 487 Molecules of that component in the System +Delta E in creating molecules: +Creating 488 Molecule for Component 1; There are 488 Molecules of that component in the System +Delta E in creating molecules: +Creating 489 Molecule for Component 1; There are 489 Molecules of that component in the System +Delta E in creating molecules: +Creating 490 Molecule for Component 1; There are 490 Molecules of that component in the System +Delta E in creating molecules: +Creating 491 Molecule for Component 1; There are 491 Molecules of that component in the System +Delta E in creating molecules: +Creating 492 Molecule for Component 1; There are 492 Molecules of that component in the System +Delta E in creating molecules: +Creating 493 Molecule for Component 1; There are 493 Molecules of that component in the System +Delta E in creating molecules: +Creating 494 Molecule for Component 1; There are 494 Molecules of that component in the System +Delta E in creating molecules: +Creating 495 Molecule for Component 1; There are 495 Molecules of that component in the System +Delta E in creating molecules: +Creating 496 Molecule for Component 1; There are 496 Molecules of that component in the System +Delta E in creating molecules: +Creating 497 Molecule for Component 1; There are 497 Molecules of that component in the System +Delta E in creating molecules: +Creating 498 Molecule for Component 1; There are 498 Molecules of that component in the System +Delta E in creating molecules: +Creating 499 Molecule for Component 1; There are 499 Molecules of that component in the System +Delta E in creating molecules: +Creating 500 Molecule for Component 1; There are 500 Molecules of that component in the System +Delta E in creating molecules: +Creating 501 Molecule for Component 1; There are 501 Molecules of that component in the System +Delta E in creating molecules: +Creating 502 Molecule for Component 1; There are 502 Molecules of that component in the System +Delta E in creating molecules: +Creating 503 Molecule for Component 1; There are 503 Molecules of that component in the System +Delta E in creating molecules: +Creating 504 Molecule for Component 1; There are 504 Molecules of that component in the System +Delta E in creating molecules: +Creating 505 Molecule for Component 1; There are 505 Molecules of that component in the System +Delta E in creating molecules: +Creating 506 Molecule for Component 1; There are 506 Molecules of that component in the System +Delta E in creating molecules: +Creating 507 Molecule for Component 1; There are 507 Molecules of that component in the System +Delta E in creating molecules: +Creating 508 Molecule for Component 1; There are 508 Molecules of that component in the System +Delta E in creating molecules: +Creating 509 Molecule for Component 1; There are 509 Molecules of that component in the System +Delta E in creating molecules: +Creating 510 Molecule for Component 1; There are 510 Molecules of that component in the System +Delta E in creating molecules: +Creating 511 Molecule for Component 1; There are 511 Molecules of that component in the System +Delta E in creating molecules: +Creating 512 Molecule for Component 1; There are 512 Molecules of that component in the System +Delta E in creating molecules: +Creating 513 Molecule for Component 1; There are 513 Molecules of that component in the System +Delta E in creating molecules: +Creating 514 Molecule for Component 1; There are 514 Molecules of that component in the System +Delta E in creating molecules: +Creating 515 Molecule for Component 1; There are 515 Molecules of that component in the System +Delta E in creating molecules: +Creating 516 Molecule for Component 1; There are 516 Molecules of that component in the System +Delta E in creating molecules: +Creating 517 Molecule for Component 1; There are 517 Molecules of that component in the System +Delta E in creating molecules: +Creating 518 Molecule for Component 1; There are 518 Molecules of that component in the System +Delta E in creating molecules: +Creating 519 Molecule for Component 1; There are 519 Molecules of that component in the System +Delta E in creating molecules: +Creating 520 Molecule for Component 1; There are 520 Molecules of that component in the System +Delta E in creating molecules: +Creating 521 Molecule for Component 1; There are 521 Molecules of that component in the System +Delta E in creating molecules: +Creating 522 Molecule for Component 1; There are 522 Molecules of that component in the System +Delta E in creating molecules: +Creating 523 Molecule for Component 1; There are 523 Molecules of that component in the System +Delta E in creating molecules: +Creating 524 Molecule for Component 1; There are 524 Molecules of that component in the System +Delta E in creating molecules: +Creating 525 Molecule for Component 1; There are 525 Molecules of that component in the System +Delta E in creating molecules: +Creating 526 Molecule for Component 1; There are 526 Molecules of that component in the System +Delta E in creating molecules: +Creating 527 Molecule for Component 1; There are 527 Molecules of that component in the System +Delta E in creating molecules: +Creating 528 Molecule for Component 1; There are 528 Molecules of that component in the System +Delta E in creating molecules: +Creating 529 Molecule for Component 1; There are 529 Molecules of that component in the System +Delta E in creating molecules: +Creating 530 Molecule for Component 1; There are 530 Molecules of that component in the System +Delta E in creating molecules: +Creating 531 Molecule for Component 1; There are 531 Molecules of that component in the System +Delta E in creating molecules: +Creating 532 Molecule for Component 1; There are 532 Molecules of that component in the System +Delta E in creating molecules: +Creating 533 Molecule for Component 1; There are 533 Molecules of that component in the System +Delta E in creating molecules: +Creating 534 Molecule for Component 1; There are 534 Molecules of that component in the System +Delta E in creating molecules: +Creating 535 Molecule for Component 1; There are 535 Molecules of that component in the System +Delta E in creating molecules: +Creating 536 Molecule for Component 1; There are 536 Molecules of that component in the System +Delta E in creating molecules: +Creating 537 Molecule for Component 1; There are 537 Molecules of that component in the System +Delta E in creating molecules: +Creating 538 Molecule for Component 1; There are 538 Molecules of that component in the System +Delta E in creating molecules: +Creating 539 Molecule for Component 1; There are 539 Molecules of that component in the System +Delta E in creating molecules: +Creating 540 Molecule for Component 1; There are 540 Molecules of that component in the System +Delta E in creating molecules: +Creating 541 Molecule for Component 1; There are 541 Molecules of that component in the System +Delta E in creating molecules: +Creating 542 Molecule for Component 1; There are 542 Molecules of that component in the System +Delta E in creating molecules: +Creating 543 Molecule for Component 1; There are 543 Molecules of that component in the System +Delta E in creating molecules: +Creating 544 Molecule for Component 1; There are 544 Molecules of that component in the System +Delta E in creating molecules: +Creating 545 Molecule for Component 1; There are 545 Molecules of that component in the System +Delta E in creating molecules: +Creating 546 Molecule for Component 1; There are 546 Molecules of that component in the System +Delta E in creating molecules: +Creating 547 Molecule for Component 1; There are 547 Molecules of that component in the System +Delta E in creating molecules: +Creating 548 Molecule for Component 1; There are 548 Molecules of that component in the System +Delta E in creating molecules: +Creating 549 Molecule for Component 1; There are 549 Molecules of that component in the System +Delta E in creating molecules: +Creating 550 Molecule for Component 1; There are 550 Molecules of that component in the System +Delta E in creating molecules: +Creating 551 Molecule for Component 1; There are 551 Molecules of that component in the System +Delta E in creating molecules: +Creating 552 Molecule for Component 1; There are 552 Molecules of that component in the System +Delta E in creating molecules: +Creating 553 Molecule for Component 1; There are 553 Molecules of that component in the System +Delta E in creating molecules: +Creating 554 Molecule for Component 1; There are 554 Molecules of that component in the System +Delta E in creating molecules: +Creating 555 Molecule for Component 1; There are 555 Molecules of that component in the System +Delta E in creating molecules: +Creating 556 Molecule for Component 1; There are 556 Molecules of that component in the System +Delta E in creating molecules: +Creating 557 Molecule for Component 1; There are 557 Molecules of that component in the System +Delta E in creating molecules: +Creating 558 Molecule for Component 1; There are 558 Molecules of that component in the System +Delta E in creating molecules: +Creating 559 Molecule for Component 1; There are 559 Molecules of that component in the System +Delta E in creating molecules: +Creating 560 Molecule for Component 1; There are 560 Molecules of that component in the System +Delta E in creating molecules: +Creating 561 Molecule for Component 1; There are 561 Molecules of that component in the System +Delta E in creating molecules: +Creating 562 Molecule for Component 1; There are 562 Molecules of that component in the System +Delta E in creating molecules: +Creating 563 Molecule for Component 1; There are 563 Molecules of that component in the System +Delta E in creating molecules: +Creating 564 Molecule for Component 1; There are 564 Molecules of that component in the System +Delta E in creating molecules: +Creating 565 Molecule for Component 1; There are 565 Molecules of that component in the System +Delta E in creating molecules: +Creating 566 Molecule for Component 1; There are 566 Molecules of that component in the System +Delta E in creating molecules: +Creating 567 Molecule for Component 1; There are 567 Molecules of that component in the System +Delta E in creating molecules: +Creating 568 Molecule for Component 1; There are 568 Molecules of that component in the System +Delta E in creating molecules: +Creating 569 Molecule for Component 1; There are 569 Molecules of that component in the System +Delta E in creating molecules: +Creating 570 Molecule for Component 1; There are 570 Molecules of that component in the System +Delta E in creating molecules: +Creating 571 Molecule for Component 1; There are 571 Molecules of that component in the System +Delta E in creating molecules: +Creating 572 Molecule for Component 1; There are 572 Molecules of that component in the System +Delta E in creating molecules: +Creating 573 Molecule for Component 1; There are 573 Molecules of that component in the System +Delta E in creating molecules: +Creating 574 Molecule for Component 1; There are 574 Molecules of that component in the System +Delta E in creating molecules: +Creating 575 Molecule for Component 1; There are 575 Molecules of that component in the System +Delta E in creating molecules: +Creating 576 Molecule for Component 1; There are 576 Molecules of that component in the System +Delta E in creating molecules: +Creating 577 Molecule for Component 1; There are 577 Molecules of that component in the System +Delta E in creating molecules: +Creating 578 Molecule for Component 1; There are 578 Molecules of that component in the System +Delta E in creating molecules: +Creating 579 Molecule for Component 1; There are 579 Molecules of that component in the System +Delta E in creating molecules: +Creating 580 Molecule for Component 1; There are 580 Molecules of that component in the System +Delta E in creating molecules: +Creating 581 Molecule for Component 1; There are 581 Molecules of that component in the System +Delta E in creating molecules: +Creating 582 Molecule for Component 1; There are 582 Molecules of that component in the System +Delta E in creating molecules: +Creating 583 Molecule for Component 1; There are 583 Molecules of that component in the System +Delta E in creating molecules: +Creating 584 Molecule for Component 1; There are 584 Molecules of that component in the System +Delta E in creating molecules: +Creating 585 Molecule for Component 1; There are 585 Molecules of that component in the System +Delta E in creating molecules: +Creating 586 Molecule for Component 1; There are 586 Molecules of that component in the System +Delta E in creating molecules: +Creating 587 Molecule for Component 1; There are 587 Molecules of that component in the System +Delta E in creating molecules: +Creating 588 Molecule for Component 1; There are 588 Molecules of that component in the System +Delta E in creating molecules: +Creating 589 Molecule for Component 1; There are 589 Molecules of that component in the System +Delta E in creating molecules: +Creating 590 Molecule for Component 1; There are 590 Molecules of that component in the System +Delta E in creating molecules: +Creating 591 Molecule for Component 1; There are 591 Molecules of that component in the System +Delta E in creating molecules: +Creating 592 Molecule for Component 1; There are 592 Molecules of that component in the System +Delta E in creating molecules: +Creating 593 Molecule for Component 1; There are 593 Molecules of that component in the System +Delta E in creating molecules: +Creating 594 Molecule for Component 1; There are 594 Molecules of that component in the System +Delta E in creating molecules: +Creating 595 Molecule for Component 1; There are 595 Molecules of that component in the System +Delta E in creating molecules: +Creating 596 Molecule for Component 1; There are 596 Molecules of that component in the System +Delta E in creating molecules: +Creating 597 Molecule for Component 1; There are 597 Molecules of that component in the System +Delta E in creating molecules: +Creating 598 Molecule for Component 1; There are 598 Molecules of that component in the System +Delta E in creating molecules: +Creating 598 Molecule for Component 1; There are 598 Molecules of that component in the System +Delta E in creating molecules: +Creating 599 Molecule for Component 1; There are 599 Molecules of that component in the System +Delta E in creating molecules: +Creating 600 Molecule for Component 1; There are 600 Molecules of that component in the System +Delta E in creating molecules: +Creating 601 Molecule for Component 1; There are 601 Molecules of that component in the System +Delta E in creating molecules: +Creating 602 Molecule for Component 1; There are 602 Molecules of that component in the System +Delta E in creating molecules: +Creating 603 Molecule for Component 1; There are 603 Molecules of that component in the System +Delta E in creating molecules: +Creating 604 Molecule for Component 1; There are 604 Molecules of that component in the System +Delta E in creating molecules: +Creating 605 Molecule for Component 1; There are 605 Molecules of that component in the System +Delta E in creating molecules: +Creating 606 Molecule for Component 1; There are 606 Molecules of that component in the System +Delta E in creating molecules: +Creating 607 Molecule for Component 1; There are 607 Molecules of that component in the System +Delta E in creating molecules: +Creating 608 Molecule for Component 1; There are 608 Molecules of that component in the System +Delta E in creating molecules: +Creating 609 Molecule for Component 1; There are 609 Molecules of that component in the System +Delta E in creating molecules: +Creating 610 Molecule for Component 1; There are 610 Molecules of that component in the System +Delta E in creating molecules: +Creating 611 Molecule for Component 1; There are 611 Molecules of that component in the System +Delta E in creating molecules: +Creating 612 Molecule for Component 1; There are 612 Molecules of that component in the System +Delta E in creating molecules: +Creating 613 Molecule for Component 1; There are 613 Molecules of that component in the System +Delta E in creating molecules: +Creating 614 Molecule for Component 1; There are 614 Molecules of that component in the System +Delta E in creating molecules: +Creating 615 Molecule for Component 1; There are 615 Molecules of that component in the System +Delta E in creating molecules: +Creating 616 Molecule for Component 1; There are 616 Molecules of that component in the System +Delta E in creating molecules: +Creating 617 Molecule for Component 1; There are 617 Molecules of that component in the System +Delta E in creating molecules: +Creating 618 Molecule for Component 1; There are 618 Molecules of that component in the System +Delta E in creating molecules: +Creating 619 Molecule for Component 1; There are 619 Molecules of that component in the System +Delta E in creating molecules: +Creating 620 Molecule for Component 1; There are 620 Molecules of that component in the System +Delta E in creating molecules: +Creating 621 Molecule for Component 1; There are 621 Molecules of that component in the System +Delta E in creating molecules: +Creating 622 Molecule for Component 1; There are 622 Molecules of that component in the System +Delta E in creating molecules: +Creating 623 Molecule for Component 1; There are 623 Molecules of that component in the System +Delta E in creating molecules: +Creating 624 Molecule for Component 1; There are 624 Molecules of that component in the System +Delta E in creating molecules: +Creating 625 Molecule for Component 1; There are 625 Molecules of that component in the System +Delta E in creating molecules: +Creating 626 Molecule for Component 1; There are 626 Molecules of that component in the System +Delta E in creating molecules: +Creating 627 Molecule for Component 1; There are 627 Molecules of that component in the System +Delta E in creating molecules: +Creating 628 Molecule for Component 1; There are 628 Molecules of that component in the System +Delta E in creating molecules: +Creating 629 Molecule for Component 1; There are 629 Molecules of that component in the System +Delta E in creating molecules: +Creating 630 Molecule for Component 1; There are 630 Molecules of that component in the System +Delta E in creating molecules: +Creating 631 Molecule for Component 1; There are 631 Molecules of that component in the System +Delta E in creating molecules: +Creating 632 Molecule for Component 1; There are 632 Molecules of that component in the System +Delta E in creating molecules: +Creating 633 Molecule for Component 1; There are 633 Molecules of that component in the System +Delta E in creating molecules: +Creating 634 Molecule for Component 1; There are 634 Molecules of that component in the System +Delta E in creating molecules: +Creating 635 Molecule for Component 1; There are 635 Molecules of that component in the System +Delta E in creating molecules: +Creating 636 Molecule for Component 1; There are 636 Molecules of that component in the System +Delta E in creating molecules: +Creating 637 Molecule for Component 1; There are 637 Molecules of that component in the System +Delta E in creating molecules: +Creating 638 Molecule for Component 1; There are 638 Molecules of that component in the System +Delta E in creating molecules: +Creating 639 Molecule for Component 1; There are 639 Molecules of that component in the System +Delta E in creating molecules: +Creating 639 Molecule for Component 1; There are 639 Molecules of that component in the System +Delta E in creating molecules: +Creating 640 Molecule for Component 1; There are 640 Molecules of that component in the System +Delta E in creating molecules: +Creating 641 Molecule for Component 1; There are 641 Molecules of that component in the System +Delta E in creating molecules: +Creating 642 Molecule for Component 1; There are 642 Molecules of that component in the System +Delta E in creating molecules: +Creating 643 Molecule for Component 1; There are 643 Molecules of that component in the System +Delta E in creating molecules: +Creating 644 Molecule for Component 1; There are 644 Molecules of that component in the System +Delta E in creating molecules: +Creating 645 Molecule for Component 1; There are 645 Molecules of that component in the System +Delta E in creating molecules: +Creating 646 Molecule for Component 1; There are 646 Molecules of that component in the System +Delta E in creating molecules: +Creating 647 Molecule for Component 1; There are 647 Molecules of that component in the System +Delta E in creating molecules: +Creating 648 Molecule for Component 1; There are 648 Molecules of that component in the System +Delta E in creating molecules: +Creating 649 Molecule for Component 1; There are 649 Molecules of that component in the System +Delta E in creating molecules: +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -61990.06951; Real: -72826.33537 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -61990.06951, Real: -72826.33537 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 7140.75713, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 7856793.88137 (9449556.80100 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 7846510.44713 (9437188.66492 kJ/mol) +HostEwald took 0.03830 sec +Ewald Summation (total energy) on the CPU took 0.03830 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 3610, GPU WV: 3610 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 13.04931 4.41159, GPU: 13.04931 4.41159 +Wave Vector 8, CPU: -0.64763 -0.38903, GPU: -0.64763 -0.38903 +Wave Vector 9, CPU: 3.07130 5.84735, GPU: 3.07130 5.84735 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00082 secs +Ewald Summation (total energy) on the GPU took 0.00040 secs +Total GPU Energy: +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +================================== +== RUNNING INITIALIZATION PHASE == +================================== +Box 0, Volume: 59319.00000 +Total Volume: 417230.00000 +INITIALIZATION Cycle: 0, 645 Adsorbate Molecules, Total Energy: -415431.25570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 645 Molecules || +INITIALIZATION Cycle: 10, 665 Adsorbate Molecules, Total Energy: -546654.01092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 665 Molecules || +INITIALIZATION Cycle: 20, 686 Adsorbate Molecules, Total Energy: -618260.25232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 686 Molecules || +INITIALIZATION Cycle: 30, 708 Adsorbate Molecules, Total Energy: -666356.51440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 708 Molecules || +INITIALIZATION Cycle: 40, 738 Adsorbate Molecules, Total Energy: -728986.24412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 738 Molecules || +INITIALIZATION Cycle: 50, 760 Adsorbate Molecules, Total Energy: -780987.75404 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 760 Molecules || +INITIALIZATION Cycle: 60, 774 Adsorbate Molecules, Total Energy: -808954.02689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +INITIALIZATION Cycle: 70, 808 Adsorbate Molecules, Total Energy: -874501.97875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 80, 800 Adsorbate Molecules, Total Energy: -867827.56626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 90, 804 Adsorbate Molecules, Total Energy: -875357.18581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 100, 817 Adsorbate Molecules, Total Energy: -909660.49796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 110, 829 Adsorbate Molecules, Total Energy: -935519.94559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 120, 826 Adsorbate Molecules, Total Energy: -949845.06195 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 130, 830 Adsorbate Molecules, Total Energy: -964541.11541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 140, 830 Adsorbate Molecules, Total Energy: -967324.57343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 150, 837 Adsorbate Molecules, Total Energy: -981674.30907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 160, 843 Adsorbate Molecules, Total Energy: -1007347.01968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 170, 841 Adsorbate Molecules, Total Energy: -1000113.02789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 180, 853 Adsorbate Molecules, Total Energy: -1031359.90159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 190, 861 Adsorbate Molecules, Total Energy: -1048233.29270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 200, 864 Adsorbate Molecules, Total Energy: -1055295.29914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 210, 863 Adsorbate Molecules, Total Energy: -1055111.34748 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 220, 855 Adsorbate Molecules, Total Energy: -1044527.15200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 230, 868 Adsorbate Molecules, Total Energy: -1072619.13020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 240, 856 Adsorbate Molecules, Total Energy: -1058795.77264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 250, 864 Adsorbate Molecules, Total Energy: -1080205.06053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 260, 868 Adsorbate Molecules, Total Energy: -1091554.87279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 270, 867 Adsorbate Molecules, Total Energy: -1081886.32983 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 280, 870 Adsorbate Molecules, Total Energy: -1096045.92974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 290, 871 Adsorbate Molecules, Total Energy: -1100765.08032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 300, 870 Adsorbate Molecules, Total Energy: -1098224.67245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 310, 868 Adsorbate Molecules, Total Energy: -1099481.43997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 320, 868 Adsorbate Molecules, Total Energy: -1096287.63576 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 330, 869 Adsorbate Molecules, Total Energy: -1104751.75759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 340, 868 Adsorbate Molecules, Total Energy: -1101267.81994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 350, 879 Adsorbate Molecules, Total Energy: -1118912.52198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 360, 881 Adsorbate Molecules, Total Energy: -1130740.42721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 370, 879 Adsorbate Molecules, Total Energy: -1127661.76803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 380, 882 Adsorbate Molecules, Total Energy: -1136640.62454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 390, 880 Adsorbate Molecules, Total Energy: -1134346.48166 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 400, 878 Adsorbate Molecules, Total Energy: -1134490.25673 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 410, 875 Adsorbate Molecules, Total Energy: -1134994.53428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 420, 864 Adsorbate Molecules, Total Energy: -1115366.04144 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 430, 873 Adsorbate Molecules, Total Energy: -1127158.85127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 440, 872 Adsorbate Molecules, Total Energy: -1120216.51374 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 450, 868 Adsorbate Molecules, Total Energy: -1105977.60396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 460, 869 Adsorbate Molecules, Total Energy: -1110128.92527 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 470, 871 Adsorbate Molecules, Total Energy: -1114706.81411 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 480, 865 Adsorbate Molecules, Total Energy: -1104512.09526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 490, 868 Adsorbate Molecules, Total Energy: -1102366.05088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 500, 863 Adsorbate Molecules, Total Energy: -1100096.91494 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 510, 871 Adsorbate Molecules, Total Energy: -1122473.39196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 520, 875 Adsorbate Molecules, Total Energy: -1119246.69348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 530, 867 Adsorbate Molecules, Total Energy: -1124513.65685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 540, 870 Adsorbate Molecules, Total Energy: -1121554.30410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 550, 867 Adsorbate Molecules, Total Energy: -1116062.05192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 560, 870 Adsorbate Molecules, Total Energy: -1131352.81154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 570, 864 Adsorbate Molecules, Total Energy: -1120247.85135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 580, 869 Adsorbate Molecules, Total Energy: -1124746.12612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 590, 870 Adsorbate Molecules, Total Energy: -1128553.48792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 600, 875 Adsorbate Molecules, Total Energy: -1145656.05215 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 610, 871 Adsorbate Molecules, Total Energy: -1135571.12852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 620, 874 Adsorbate Molecules, Total Energy: -1147652.14926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 630, 877 Adsorbate Molecules, Total Energy: -1159903.28144 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 640, 879 Adsorbate Molecules, Total Energy: -1167902.71284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 650, 876 Adsorbate Molecules, Total Energy: -1160358.60543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 660, 880 Adsorbate Molecules, Total Energy: -1165038.92470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 670, 877 Adsorbate Molecules, Total Energy: -1165796.05860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 680, 876 Adsorbate Molecules, Total Energy: -1152619.00874 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 690, 877 Adsorbate Molecules, Total Energy: -1148880.68107 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 700, 870 Adsorbate Molecules, Total Energy: -1134110.93755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 710, 872 Adsorbate Molecules, Total Energy: -1146040.18489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 720, 875 Adsorbate Molecules, Total Energy: -1155067.71488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 730, 873 Adsorbate Molecules, Total Energy: -1150907.75543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 740, 872 Adsorbate Molecules, Total Energy: -1152114.11523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 750, 875 Adsorbate Molecules, Total Energy: -1154897.89821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 760, 866 Adsorbate Molecules, Total Energy: -1144918.38050 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 770, 865 Adsorbate Molecules, Total Energy: -1143667.60659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 780, 865 Adsorbate Molecules, Total Energy: -1151183.40246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 790, 863 Adsorbate Molecules, Total Energy: -1149560.66354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 800, 864 Adsorbate Molecules, Total Energy: -1145998.90426 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 810, 857 Adsorbate Molecules, Total Energy: -1131711.51611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 820, 850 Adsorbate Molecules, Total Energy: -1119803.20514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 830, 850 Adsorbate Molecules, Total Energy: -1119261.04157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 840, 853 Adsorbate Molecules, Total Energy: -1133860.57168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 850, 853 Adsorbate Molecules, Total Energy: -1131360.51473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 860, 854 Adsorbate Molecules, Total Energy: -1142270.06691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 870, 856 Adsorbate Molecules, Total Energy: -1146119.73080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 880, 856 Adsorbate Molecules, Total Energy: -1144375.60061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 890, 864 Adsorbate Molecules, Total Energy: -1160928.77161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 900, 865 Adsorbate Molecules, Total Energy: -1162006.53638 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 910, 857 Adsorbate Molecules, Total Energy: -1138454.62044 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 920, 854 Adsorbate Molecules, Total Energy: -1132001.90712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 930, 855 Adsorbate Molecules, Total Energy: -1136539.16009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 940, 856 Adsorbate Molecules, Total Energy: -1140088.32196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 950, 857 Adsorbate Molecules, Total Energy: -1136322.84510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 960, 862 Adsorbate Molecules, Total Energy: -1145730.88099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 970, 856 Adsorbate Molecules, Total Energy: -1136683.35465 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 980, 858 Adsorbate Molecules, Total Energy: -1141153.02674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 990, 854 Adsorbate Molecules, Total Energy: -1130541.32901 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 1000, 850 Adsorbate Molecules, Total Energy: -1118145.87660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 1010, 853 Adsorbate Molecules, Total Energy: -1113803.10485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 1020, 855 Adsorbate Molecules, Total Energy: -1111998.87704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 1030, 855 Adsorbate Molecules, Total Energy: -1115232.64699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 1040, 847 Adsorbate Molecules, Total Energy: -1094059.62724 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1050, 854 Adsorbate Molecules, Total Energy: -1122531.86415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 1060, 849 Adsorbate Molecules, Total Energy: -1117400.31503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1070, 847 Adsorbate Molecules, Total Energy: -1119515.37108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1080, 848 Adsorbate Molecules, Total Energy: -1115763.74651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 1090, 849 Adsorbate Molecules, Total Energy: -1116336.84093 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1100, 849 Adsorbate Molecules, Total Energy: -1117742.71090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1110, 849 Adsorbate Molecules, Total Energy: -1111322.77085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1120, 846 Adsorbate Molecules, Total Energy: -1104813.23091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 1130, 847 Adsorbate Molecules, Total Energy: -1099169.84346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1140, 839 Adsorbate Molecules, Total Energy: -1079446.95097 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 1150, 838 Adsorbate Molecules, Total Energy: -1080827.63761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 1160, 840 Adsorbate Molecules, Total Energy: -1095918.46852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 1170, 839 Adsorbate Molecules, Total Energy: -1094459.36346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 1180, 850 Adsorbate Molecules, Total Energy: -1122881.02329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 1190, 850 Adsorbate Molecules, Total Energy: -1119748.59096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 1200, 844 Adsorbate Molecules, Total Energy: -1105029.67858 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 1210, 847 Adsorbate Molecules, Total Energy: -1116214.88164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1220, 850 Adsorbate Molecules, Total Energy: -1119532.03984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 1230, 844 Adsorbate Molecules, Total Energy: -1112605.00077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 1240, 853 Adsorbate Molecules, Total Energy: -1128410.51620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 1250, 857 Adsorbate Molecules, Total Energy: -1137754.53159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 1260, 851 Adsorbate Molecules, Total Energy: -1124161.35448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 1270, 848 Adsorbate Molecules, Total Energy: -1123468.93035 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 1280, 849 Adsorbate Molecules, Total Energy: -1123621.78328 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1290, 846 Adsorbate Molecules, Total Energy: -1127045.64117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 1300, 850 Adsorbate Molecules, Total Energy: -1132392.12025 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 1310, 843 Adsorbate Molecules, Total Energy: -1114216.51353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 1320, 840 Adsorbate Molecules, Total Energy: -1106376.73976 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 1330, 849 Adsorbate Molecules, Total Energy: -1111186.91624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1340, 839 Adsorbate Molecules, Total Energy: -1096555.72969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 1350, 843 Adsorbate Molecules, Total Energy: -1101867.17885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 1360, 842 Adsorbate Molecules, Total Energy: -1097852.26232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 1370, 847 Adsorbate Molecules, Total Energy: -1112084.20588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1380, 855 Adsorbate Molecules, Total Energy: -1140241.62031 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 1390, 852 Adsorbate Molecules, Total Energy: -1130314.92505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 1400, 842 Adsorbate Molecules, Total Energy: -1111602.43696 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 1410, 848 Adsorbate Molecules, Total Energy: -1124879.69185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 1420, 846 Adsorbate Molecules, Total Energy: -1121934.18274 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 1430, 845 Adsorbate Molecules, Total Energy: -1110950.16652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 1440, 839 Adsorbate Molecules, Total Energy: -1101394.88509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 1450, 849 Adsorbate Molecules, Total Energy: -1121575.47417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1460, 847 Adsorbate Molecules, Total Energy: -1117572.91146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1470, 847 Adsorbate Molecules, Total Energy: -1112165.47979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1480, 849 Adsorbate Molecules, Total Energy: -1119295.31994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1490, 849 Adsorbate Molecules, Total Energy: -1113118.48400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1500, 850 Adsorbate Molecules, Total Energy: -1118418.07732 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 1510, 851 Adsorbate Molecules, Total Energy: -1113033.15662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 1520, 846 Adsorbate Molecules, Total Energy: -1108077.17284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 1530, 856 Adsorbate Molecules, Total Energy: -1133648.38871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 1540, 863 Adsorbate Molecules, Total Energy: -1151475.59003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 1550, 861 Adsorbate Molecules, Total Energy: -1145151.74640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 1560, 856 Adsorbate Molecules, Total Energy: -1134526.60950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 1570, 848 Adsorbate Molecules, Total Energy: -1123992.35584 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 1580, 849 Adsorbate Molecules, Total Energy: -1120491.16067 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1590, 856 Adsorbate Molecules, Total Energy: -1137240.98292 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 1600, 848 Adsorbate Molecules, Total Energy: -1120986.74629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 1610, 853 Adsorbate Molecules, Total Energy: -1121371.81649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 1620, 847 Adsorbate Molecules, Total Energy: -1116924.27115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1630, 846 Adsorbate Molecules, Total Energy: -1103839.10878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 1640, 853 Adsorbate Molecules, Total Energy: -1129248.47649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 1650, 849 Adsorbate Molecules, Total Energy: -1106849.25053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1660, 854 Adsorbate Molecules, Total Energy: -1120446.92923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 1670, 855 Adsorbate Molecules, Total Energy: -1125711.10572 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 1680, 854 Adsorbate Molecules, Total Energy: -1131535.12162 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 1690, 851 Adsorbate Molecules, Total Energy: -1127386.81183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 1700, 847 Adsorbate Molecules, Total Energy: -1122818.13882 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1710, 847 Adsorbate Molecules, Total Energy: -1114209.88507 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1720, 843 Adsorbate Molecules, Total Energy: -1103350.07347 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 1730, 846 Adsorbate Molecules, Total Energy: -1112933.90254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 1740, 849 Adsorbate Molecules, Total Energy: -1131144.39929 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1750, 847 Adsorbate Molecules, Total Energy: -1124072.52243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1760, 845 Adsorbate Molecules, Total Energy: -1134292.64706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 1770, 848 Adsorbate Molecules, Total Energy: -1144020.30430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 1780, 856 Adsorbate Molecules, Total Energy: -1154647.92881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 1790, 852 Adsorbate Molecules, Total Energy: -1143018.49122 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 1800, 848 Adsorbate Molecules, Total Energy: -1142430.48686 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 1810, 847 Adsorbate Molecules, Total Energy: -1149724.20051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1820, 853 Adsorbate Molecules, Total Energy: -1170978.27718 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 1830, 850 Adsorbate Molecules, Total Energy: -1159782.97300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 1840, 850 Adsorbate Molecules, Total Energy: -1157974.21884 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 1850, 844 Adsorbate Molecules, Total Energy: -1139681.08771 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 1860, 845 Adsorbate Molecules, Total Energy: -1147105.31039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 1870, 843 Adsorbate Molecules, Total Energy: -1139088.92238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 1880, 845 Adsorbate Molecules, Total Energy: -1139111.78114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 1890, 841 Adsorbate Molecules, Total Energy: -1130461.69664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 1900, 838 Adsorbate Molecules, Total Energy: -1119589.13596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 1910, 847 Adsorbate Molecules, Total Energy: -1140282.87326 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 1920, 849 Adsorbate Molecules, Total Energy: -1143556.12903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 1930, 848 Adsorbate Molecules, Total Energy: -1152169.82088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 1940, 845 Adsorbate Molecules, Total Energy: -1143229.34400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 1950, 845 Adsorbate Molecules, Total Energy: -1139820.34368 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 1960, 845 Adsorbate Molecules, Total Energy: -1135009.58895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 1970, 848 Adsorbate Molecules, Total Energy: -1139803.70850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 1980, 842 Adsorbate Molecules, Total Energy: -1125898.37523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 1990, 836 Adsorbate Molecules, Total Energy: -1103272.89529 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 2000, 841 Adsorbate Molecules, Total Energy: -1122523.68752 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 2010, 848 Adsorbate Molecules, Total Energy: -1142005.41508 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 2020, 849 Adsorbate Molecules, Total Energy: -1134209.99076 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 2030, 847 Adsorbate Molecules, Total Energy: -1143829.40512 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 2040, 849 Adsorbate Molecules, Total Energy: -1150618.73986 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 2050, 851 Adsorbate Molecules, Total Energy: -1156895.74218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 2060, 850 Adsorbate Molecules, Total Energy: -1157520.60428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 2070, 854 Adsorbate Molecules, Total Energy: -1162206.64229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 2080, 859 Adsorbate Molecules, Total Energy: -1160416.65246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 2090, 863 Adsorbate Molecules, Total Energy: -1170697.83741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 2100, 853 Adsorbate Molecules, Total Energy: -1145110.40779 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 2110, 853 Adsorbate Molecules, Total Energy: -1149507.77441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 2120, 844 Adsorbate Molecules, Total Energy: -1132796.04958 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 2130, 844 Adsorbate Molecules, Total Energy: -1126732.89967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 2140, 839 Adsorbate Molecules, Total Energy: -1114322.94670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 2150, 847 Adsorbate Molecules, Total Energy: -1137661.73038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 2160, 841 Adsorbate Molecules, Total Energy: -1129013.29926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 2170, 849 Adsorbate Molecules, Total Energy: -1138840.72925 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 2180, 850 Adsorbate Molecules, Total Energy: -1137465.37710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 2190, 850 Adsorbate Molecules, Total Energy: -1135677.96722 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 2200, 839 Adsorbate Molecules, Total Energy: -1122557.79463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 2210, 841 Adsorbate Molecules, Total Energy: -1126254.52821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 2220, 834 Adsorbate Molecules, Total Energy: -1112897.92039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 2230, 834 Adsorbate Molecules, Total Energy: -1106816.59841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 2240, 832 Adsorbate Molecules, Total Energy: -1103756.39876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 2250, 830 Adsorbate Molecules, Total Energy: -1097430.54949 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 2260, 835 Adsorbate Molecules, Total Energy: -1099433.97239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 2270, 828 Adsorbate Molecules, Total Energy: -1091759.67388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 2280, 830 Adsorbate Molecules, Total Energy: -1097442.38154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 2290, 830 Adsorbate Molecules, Total Energy: -1098549.55698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 2300, 832 Adsorbate Molecules, Total Energy: -1107693.78386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 2310, 834 Adsorbate Molecules, Total Energy: -1109590.29090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 2320, 836 Adsorbate Molecules, Total Energy: -1109664.38907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 2330, 824 Adsorbate Molecules, Total Energy: -1091667.60315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 2340, 831 Adsorbate Molecules, Total Energy: -1107534.85591 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 2350, 831 Adsorbate Molecules, Total Energy: -1117620.39190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 2360, 821 Adsorbate Molecules, Total Energy: -1096243.46136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 2370, 809 Adsorbate Molecules, Total Energy: -1064354.78050 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2380, 814 Adsorbate Molecules, Total Energy: -1076137.46801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 2390, 807 Adsorbate Molecules, Total Energy: -1056182.47082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2400, 808 Adsorbate Molecules, Total Energy: -1062783.87504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2410, 810 Adsorbate Molecules, Total Energy: -1069088.66839 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2420, 820 Adsorbate Molecules, Total Energy: -1080862.07099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 2430, 816 Adsorbate Molecules, Total Energy: -1068483.57867 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 2440, 811 Adsorbate Molecules, Total Energy: -1054189.10275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2450, 808 Adsorbate Molecules, Total Energy: -1055916.82167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2460, 812 Adsorbate Molecules, Total Energy: -1052925.61423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 2470, 821 Adsorbate Molecules, Total Energy: -1066382.30025 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 2480, 824 Adsorbate Molecules, Total Energy: -1063022.36200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 2490, 829 Adsorbate Molecules, Total Energy: -1085155.53641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 2500, 809 Adsorbate Molecules, Total Energy: -1043495.86870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2510, 821 Adsorbate Molecules, Total Energy: -1067933.76265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 2520, 817 Adsorbate Molecules, Total Energy: -1060139.85164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 2530, 819 Adsorbate Molecules, Total Energy: -1060895.00902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 2540, 815 Adsorbate Molecules, Total Energy: -1049623.26154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 2550, 823 Adsorbate Molecules, Total Energy: -1068217.03888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 2560, 821 Adsorbate Molecules, Total Energy: -1064932.18173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 2570, 838 Adsorbate Molecules, Total Energy: -1101120.91415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 2580, 842 Adsorbate Molecules, Total Energy: -1113567.89295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 2590, 830 Adsorbate Molecules, Total Energy: -1099331.10230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 2600, 834 Adsorbate Molecules, Total Energy: -1096338.55873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 2610, 832 Adsorbate Molecules, Total Energy: -1098234.60983 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 2620, 820 Adsorbate Molecules, Total Energy: -1071982.03512 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 2630, 827 Adsorbate Molecules, Total Energy: -1087451.28618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 2640, 836 Adsorbate Molecules, Total Energy: -1097655.98301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 2650, 828 Adsorbate Molecules, Total Energy: -1092180.24923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 2660, 829 Adsorbate Molecules, Total Energy: -1090338.28850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 2670, 831 Adsorbate Molecules, Total Energy: -1096112.43340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 2680, 833 Adsorbate Molecules, Total Energy: -1096603.76504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 2690, 836 Adsorbate Molecules, Total Energy: -1100914.05416 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 2700, 825 Adsorbate Molecules, Total Energy: -1085036.70783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 2710, 823 Adsorbate Molecules, Total Energy: -1075515.84469 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 2720, 818 Adsorbate Molecules, Total Energy: -1054959.73134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 2730, 819 Adsorbate Molecules, Total Energy: -1059697.95618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 2740, 824 Adsorbate Molecules, Total Energy: -1075897.73873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 2750, 827 Adsorbate Molecules, Total Energy: -1078133.86477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 2760, 820 Adsorbate Molecules, Total Energy: -1071412.63993 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 2770, 820 Adsorbate Molecules, Total Energy: -1077969.14733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 2780, 825 Adsorbate Molecules, Total Energy: -1087284.97163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 2790, 823 Adsorbate Molecules, Total Energy: -1072453.99097 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 2800, 824 Adsorbate Molecules, Total Energy: -1064165.94813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 2810, 818 Adsorbate Molecules, Total Energy: -1071474.52734 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 2820, 829 Adsorbate Molecules, Total Energy: -1087784.37153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 2830, 828 Adsorbate Molecules, Total Energy: -1085186.42251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 2840, 826 Adsorbate Molecules, Total Energy: -1079595.88316 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 2850, 821 Adsorbate Molecules, Total Energy: -1077932.24634 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 2860, 826 Adsorbate Molecules, Total Energy: -1090046.07370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 2870, 824 Adsorbate Molecules, Total Energy: -1084123.32035 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 2880, 826 Adsorbate Molecules, Total Energy: -1094475.32005 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 2890, 819 Adsorbate Molecules, Total Energy: -1082815.19056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 2900, 820 Adsorbate Molecules, Total Energy: -1089197.23785 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 2910, 815 Adsorbate Molecules, Total Energy: -1070606.48159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 2920, 819 Adsorbate Molecules, Total Energy: -1081057.63672 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 2930, 820 Adsorbate Molecules, Total Energy: -1081206.53352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 2940, 814 Adsorbate Molecules, Total Energy: -1044980.09257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 2950, 808 Adsorbate Molecules, Total Energy: -1048487.84828 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2960, 815 Adsorbate Molecules, Total Energy: -1058953.98876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 2970, 816 Adsorbate Molecules, Total Energy: -1062394.33654 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 2980, 810 Adsorbate Molecules, Total Energy: -1050876.37179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2990, 813 Adsorbate Molecules, Total Energy: -1061056.79350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 3000, 811 Adsorbate Molecules, Total Energy: -1061829.05147 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 3010, 816 Adsorbate Molecules, Total Energy: -1062668.63039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 3020, 815 Adsorbate Molecules, Total Energy: -1064152.04768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 3030, 815 Adsorbate Molecules, Total Energy: -1066170.08696 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 3040, 808 Adsorbate Molecules, Total Energy: -1058445.79745 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 3050, 805 Adsorbate Molecules, Total Energy: -1061904.40657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3060, 803 Adsorbate Molecules, Total Energy: -1061170.21962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3070, 820 Adsorbate Molecules, Total Energy: -1095679.54011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 3080, 814 Adsorbate Molecules, Total Energy: -1088081.65894 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 3090, 803 Adsorbate Molecules, Total Energy: -1072052.09762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3100, 802 Adsorbate Molecules, Total Energy: -1071025.59300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3110, 793 Adsorbate Molecules, Total Energy: -1048179.93802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 793 Molecules || +INITIALIZATION Cycle: 3120, 798 Adsorbate Molecules, Total Energy: -1061419.31188 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 3130, 809 Adsorbate Molecules, Total Energy: -1082709.85211 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 3140, 806 Adsorbate Molecules, Total Energy: -1074134.45385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 3150, 807 Adsorbate Molecules, Total Energy: -1069156.18209 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 3160, 809 Adsorbate Molecules, Total Energy: -1071720.92408 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 3170, 805 Adsorbate Molecules, Total Energy: -1069427.37521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3180, 803 Adsorbate Molecules, Total Energy: -1058747.82599 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3190, 811 Adsorbate Molecules, Total Energy: -1075121.12889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 3200, 804 Adsorbate Molecules, Total Energy: -1066457.81594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3210, 802 Adsorbate Molecules, Total Energy: -1052457.18387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3220, 797 Adsorbate Molecules, Total Energy: -1040424.22090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 3230, 800 Adsorbate Molecules, Total Energy: -1041830.37306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3240, 794 Adsorbate Molecules, Total Energy: -1042268.53684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 794 Molecules || +INITIALIZATION Cycle: 3250, 797 Adsorbate Molecules, Total Energy: -1053549.39104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 3260, 794 Adsorbate Molecules, Total Energy: -1042664.82428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 794 Molecules || +INITIALIZATION Cycle: 3270, 803 Adsorbate Molecules, Total Energy: -1053707.39031 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3280, 799 Adsorbate Molecules, Total Energy: -1050961.22656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 3290, 800 Adsorbate Molecules, Total Energy: -1058164.17616 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3300, 804 Adsorbate Molecules, Total Energy: -1056325.55109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3310, 804 Adsorbate Molecules, Total Energy: -1057175.33738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3320, 810 Adsorbate Molecules, Total Energy: -1067542.85244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 3330, 804 Adsorbate Molecules, Total Energy: -1061303.16721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3340, 815 Adsorbate Molecules, Total Energy: -1083076.89217 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 3350, 818 Adsorbate Molecules, Total Energy: -1090897.62021 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 3360, 810 Adsorbate Molecules, Total Energy: -1072904.44637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 3370, 817 Adsorbate Molecules, Total Energy: -1075871.19738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 3380, 823 Adsorbate Molecules, Total Energy: -1088129.78085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 3390, 821 Adsorbate Molecules, Total Energy: -1088086.97602 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 3400, 820 Adsorbate Molecules, Total Energy: -1092776.26931 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 3410, 830 Adsorbate Molecules, Total Energy: -1119639.51264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 3420, 823 Adsorbate Molecules, Total Energy: -1103272.05502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 3430, 820 Adsorbate Molecules, Total Energy: -1097652.61004 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 3440, 823 Adsorbate Molecules, Total Energy: -1104348.16390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 3450, 831 Adsorbate Molecules, Total Energy: -1130364.12653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 3460, 826 Adsorbate Molecules, Total Energy: -1112107.59301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 3470, 821 Adsorbate Molecules, Total Energy: -1091391.00480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 3480, 818 Adsorbate Molecules, Total Energy: -1088451.96244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 3490, 817 Adsorbate Molecules, Total Energy: -1077273.60714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 3500, 818 Adsorbate Molecules, Total Energy: -1081756.45304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 3510, 821 Adsorbate Molecules, Total Energy: -1092078.96543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 3520, 835 Adsorbate Molecules, Total Energy: -1116969.76808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 3530, 825 Adsorbate Molecules, Total Energy: -1098668.51307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 3540, 830 Adsorbate Molecules, Total Energy: -1107169.25756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 3550, 830 Adsorbate Molecules, Total Energy: -1102784.27744 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 3560, 828 Adsorbate Molecules, Total Energy: -1098100.98128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 3570, 831 Adsorbate Molecules, Total Energy: -1110350.65981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 3580, 829 Adsorbate Molecules, Total Energy: -1110129.36087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 3590, 827 Adsorbate Molecules, Total Energy: -1112491.46050 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 3600, 827 Adsorbate Molecules, Total Energy: -1104935.00141 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 3610, 833 Adsorbate Molecules, Total Energy: -1111647.59741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 3620, 830 Adsorbate Molecules, Total Energy: -1103751.78972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 3630, 827 Adsorbate Molecules, Total Energy: -1099951.50902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 3640, 824 Adsorbate Molecules, Total Energy: -1086263.18542 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 3650, 822 Adsorbate Molecules, Total Energy: -1093417.78736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 3660, 821 Adsorbate Molecules, Total Energy: -1090445.21510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 3670, 827 Adsorbate Molecules, Total Energy: -1110897.87636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 3680, 840 Adsorbate Molecules, Total Energy: -1137317.90128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 3690, 837 Adsorbate Molecules, Total Energy: -1138648.78800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 3700, 836 Adsorbate Molecules, Total Energy: -1125565.89800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 3710, 836 Adsorbate Molecules, Total Energy: -1124988.65821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 3720, 836 Adsorbate Molecules, Total Energy: -1122302.11531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 3730, 837 Adsorbate Molecules, Total Energy: -1122015.87017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 3740, 829 Adsorbate Molecules, Total Energy: -1104410.72589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 3750, 838 Adsorbate Molecules, Total Energy: -1124390.46393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 3760, 837 Adsorbate Molecules, Total Energy: -1126486.34352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 3770, 839 Adsorbate Molecules, Total Energy: -1124520.52112 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 3780, 837 Adsorbate Molecules, Total Energy: -1121861.59548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 3790, 838 Adsorbate Molecules, Total Energy: -1125522.16425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 3800, 837 Adsorbate Molecules, Total Energy: -1127737.77361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 3810, 834 Adsorbate Molecules, Total Energy: -1131064.80655 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 3820, 835 Adsorbate Molecules, Total Energy: -1134504.94227 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 3830, 838 Adsorbate Molecules, Total Energy: -1141341.80670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 3840, 834 Adsorbate Molecules, Total Energy: -1124544.12699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 3850, 831 Adsorbate Molecules, Total Energy: -1125146.44742 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 3860, 832 Adsorbate Molecules, Total Energy: -1121988.60343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 3870, 831 Adsorbate Molecules, Total Energy: -1115175.30420 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 3880, 831 Adsorbate Molecules, Total Energy: -1111911.72639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 3890, 827 Adsorbate Molecules, Total Energy: -1093000.35130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 3900, 828 Adsorbate Molecules, Total Energy: -1089588.24798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 3910, 824 Adsorbate Molecules, Total Energy: -1089146.92287 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 3920, 818 Adsorbate Molecules, Total Energy: -1079352.47466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 3930, 828 Adsorbate Molecules, Total Energy: -1112207.27415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 3940, 826 Adsorbate Molecules, Total Energy: -1104036.94319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 3950, 833 Adsorbate Molecules, Total Energy: -1124061.38695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 3960, 834 Adsorbate Molecules, Total Energy: -1120274.76081 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 3970, 826 Adsorbate Molecules, Total Energy: -1103769.68564 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 3980, 825 Adsorbate Molecules, Total Energy: -1098314.02913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 3990, 821 Adsorbate Molecules, Total Energy: -1094322.07787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 4000, 823 Adsorbate Molecules, Total Energy: -1097068.16108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 4010, 825 Adsorbate Molecules, Total Energy: -1106089.85030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 4020, 819 Adsorbate Molecules, Total Energy: -1090035.69456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 4030, 825 Adsorbate Molecules, Total Energy: -1102347.77477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 4040, 827 Adsorbate Molecules, Total Energy: -1102251.70750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 4050, 823 Adsorbate Molecules, Total Energy: -1088309.05179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 4060, 820 Adsorbate Molecules, Total Energy: -1096329.93611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 4070, 830 Adsorbate Molecules, Total Energy: -1115138.54531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 4080, 828 Adsorbate Molecules, Total Energy: -1113533.85778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 4090, 829 Adsorbate Molecules, Total Energy: -1107980.14932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 4100, 827 Adsorbate Molecules, Total Energy: -1110285.54158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 4110, 828 Adsorbate Molecules, Total Energy: -1109096.39364 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 4120, 832 Adsorbate Molecules, Total Energy: -1113047.73279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 4130, 833 Adsorbate Molecules, Total Energy: -1118279.99627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 4140, 830 Adsorbate Molecules, Total Energy: -1124242.15580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 4150, 840 Adsorbate Molecules, Total Energy: -1133768.41510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 4160, 830 Adsorbate Molecules, Total Energy: -1115790.65912 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 4170, 827 Adsorbate Molecules, Total Energy: -1099192.72279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 4180, 842 Adsorbate Molecules, Total Energy: -1120789.00814 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 4190, 831 Adsorbate Molecules, Total Energy: -1113687.06684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 4200, 842 Adsorbate Molecules, Total Energy: -1130449.40772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 4210, 828 Adsorbate Molecules, Total Energy: -1094585.42397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 4220, 820 Adsorbate Molecules, Total Energy: -1082231.94351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 4230, 818 Adsorbate Molecules, Total Energy: -1070792.57111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 4240, 822 Adsorbate Molecules, Total Energy: -1086525.69332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 4250, 826 Adsorbate Molecules, Total Energy: -1097319.97772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 4260, 830 Adsorbate Molecules, Total Energy: -1108222.99303 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 4270, 826 Adsorbate Molecules, Total Energy: -1083258.01082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 4280, 821 Adsorbate Molecules, Total Energy: -1082523.55274 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 4290, 816 Adsorbate Molecules, Total Energy: -1071918.58650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 4300, 825 Adsorbate Molecules, Total Energy: -1090549.61760 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 4310, 818 Adsorbate Molecules, Total Energy: -1083646.32241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 4320, 816 Adsorbate Molecules, Total Energy: -1087215.59510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 4330, 818 Adsorbate Molecules, Total Energy: -1084004.65735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 4340, 814 Adsorbate Molecules, Total Energy: -1065417.53635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 4350, 822 Adsorbate Molecules, Total Energy: -1082121.86784 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 4360, 814 Adsorbate Molecules, Total Energy: -1072063.01191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 4370, 824 Adsorbate Molecules, Total Energy: -1094105.74253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 4380, 817 Adsorbate Molecules, Total Energy: -1088805.33181 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 4390, 820 Adsorbate Molecules, Total Energy: -1078976.57991 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 4400, 826 Adsorbate Molecules, Total Energy: -1089826.46285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 4410, 822 Adsorbate Molecules, Total Energy: -1080186.85156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 4420, 814 Adsorbate Molecules, Total Energy: -1071977.66941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 4430, 819 Adsorbate Molecules, Total Energy: -1079956.65463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 4440, 815 Adsorbate Molecules, Total Energy: -1068427.76117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 4450, 816 Adsorbate Molecules, Total Energy: -1066060.59532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 4460, 819 Adsorbate Molecules, Total Energy: -1074596.34074 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 4470, 818 Adsorbate Molecules, Total Energy: -1070493.09094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 4480, 826 Adsorbate Molecules, Total Energy: -1086353.38791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 4490, 818 Adsorbate Molecules, Total Energy: -1063588.16537 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 4500, 815 Adsorbate Molecules, Total Energy: -1056684.43026 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 4510, 818 Adsorbate Molecules, Total Energy: -1066822.84088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 4520, 817 Adsorbate Molecules, Total Energy: -1062964.09690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 4530, 825 Adsorbate Molecules, Total Energy: -1070012.59851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 4540, 815 Adsorbate Molecules, Total Energy: -1055080.31266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 4550, 818 Adsorbate Molecules, Total Energy: -1062000.60049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 4560, 820 Adsorbate Molecules, Total Energy: -1069207.39619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 4570, 826 Adsorbate Molecules, Total Energy: -1081512.84595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 4580, 825 Adsorbate Molecules, Total Energy: -1074027.50270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 4590, 827 Adsorbate Molecules, Total Energy: -1076998.54636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 4600, 826 Adsorbate Molecules, Total Energy: -1074716.43772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 4610, 827 Adsorbate Molecules, Total Energy: -1078385.10945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 4620, 832 Adsorbate Molecules, Total Energy: -1091974.07107 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 4630, 825 Adsorbate Molecules, Total Energy: -1082031.74740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 4640, 825 Adsorbate Molecules, Total Energy: -1087735.42519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 4650, 833 Adsorbate Molecules, Total Energy: -1089306.56957 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 4660, 829 Adsorbate Molecules, Total Energy: -1090639.49853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 4670, 828 Adsorbate Molecules, Total Energy: -1097778.79251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 4680, 828 Adsorbate Molecules, Total Energy: -1101311.08819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 4690, 828 Adsorbate Molecules, Total Energy: -1103552.96276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 4700, 825 Adsorbate Molecules, Total Energy: -1101601.89965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 4710, 817 Adsorbate Molecules, Total Energy: -1087944.33244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 4720, 809 Adsorbate Molecules, Total Energy: -1077808.52346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 4730, 807 Adsorbate Molecules, Total Energy: -1078442.42283 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 4740, 808 Adsorbate Molecules, Total Energy: -1074578.90287 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 4750, 813 Adsorbate Molecules, Total Energy: -1086681.28750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 4760, 814 Adsorbate Molecules, Total Energy: -1081900.24051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 4770, 803 Adsorbate Molecules, Total Energy: -1048602.19140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 4780, 801 Adsorbate Molecules, Total Energy: -1048453.31075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 4790, 797 Adsorbate Molecules, Total Energy: -1041161.46458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 4800, 802 Adsorbate Molecules, Total Energy: -1050496.39497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 4810, 802 Adsorbate Molecules, Total Energy: -1050165.64217 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 4820, 811 Adsorbate Molecules, Total Energy: -1081153.83590 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 4830, 810 Adsorbate Molecules, Total Energy: -1080427.13265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 4840, 810 Adsorbate Molecules, Total Energy: -1074747.43611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 4850, 819 Adsorbate Molecules, Total Energy: -1089609.09399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 4860, 802 Adsorbate Molecules, Total Energy: -1059241.56399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 4870, 799 Adsorbate Molecules, Total Energy: -1050517.32351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 4880, 798 Adsorbate Molecules, Total Energy: -1042712.18087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 4890, 804 Adsorbate Molecules, Total Energy: -1047469.36749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 4900, 808 Adsorbate Molecules, Total Energy: -1050868.16545 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 4910, 808 Adsorbate Molecules, Total Energy: -1061388.06828 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 4920, 806 Adsorbate Molecules, Total Energy: -1067070.32999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 4930, 800 Adsorbate Molecules, Total Energy: -1044377.16358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 4940, 804 Adsorbate Molecules, Total Energy: -1058446.69640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 4950, 809 Adsorbate Molecules, Total Energy: -1056182.69801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 4960, 807 Adsorbate Molecules, Total Energy: -1059947.83179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 4970, 809 Adsorbate Molecules, Total Energy: -1062969.06485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 4980, 807 Adsorbate Molecules, Total Energy: -1063036.08802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 4990, 805 Adsorbate Molecules, Total Energy: -1058113.20372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 5000, 804 Adsorbate Molecules, Total Energy: -1061170.90445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 5010, 804 Adsorbate Molecules, Total Energy: -1057811.81822 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 5020, 799 Adsorbate Molecules, Total Energy: -1052815.71609 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 5030, 787 Adsorbate Molecules, Total Energy: -1027264.00974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +INITIALIZATION Cycle: 5040, 793 Adsorbate Molecules, Total Energy: -1034359.41890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 793 Molecules || +INITIALIZATION Cycle: 5050, 785 Adsorbate Molecules, Total Energy: -1020000.12444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 785 Molecules || +INITIALIZATION Cycle: 5060, 797 Adsorbate Molecules, Total Energy: -1056682.88902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 5070, 797 Adsorbate Molecules, Total Energy: -1061195.58999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 5080, 795 Adsorbate Molecules, Total Energy: -1054748.01102 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 795 Molecules || +INITIALIZATION Cycle: 5090, 809 Adsorbate Molecules, Total Energy: -1073071.13056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 5100, 808 Adsorbate Molecules, Total Energy: -1069215.46659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 5110, 802 Adsorbate Molecules, Total Energy: -1062079.13212 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 5120, 807 Adsorbate Molecules, Total Energy: -1070601.52028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 5130, 804 Adsorbate Molecules, Total Energy: -1068818.07833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 5140, 804 Adsorbate Molecules, Total Energy: -1073094.33503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 5150, 798 Adsorbate Molecules, Total Energy: -1048141.97415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 5160, 803 Adsorbate Molecules, Total Energy: -1053936.41363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 5170, 795 Adsorbate Molecules, Total Energy: -1045631.50777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 795 Molecules || +INITIALIZATION Cycle: 5180, 800 Adsorbate Molecules, Total Energy: -1054974.74114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 5190, 796 Adsorbate Molecules, Total Energy: -1054340.24729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 796 Molecules || +INITIALIZATION Cycle: 5200, 793 Adsorbate Molecules, Total Energy: -1035936.34864 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 793 Molecules || +INITIALIZATION Cycle: 5210, 796 Adsorbate Molecules, Total Energy: -1056887.72825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 796 Molecules || +INITIALIZATION Cycle: 5220, 801 Adsorbate Molecules, Total Energy: -1062930.53185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 5230, 798 Adsorbate Molecules, Total Energy: -1055985.68836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 5240, 787 Adsorbate Molecules, Total Energy: -1028107.21934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +INITIALIZATION Cycle: 5250, 785 Adsorbate Molecules, Total Energy: -1022765.85440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 785 Molecules || +INITIALIZATION Cycle: 5260, 797 Adsorbate Molecules, Total Energy: -1044510.76106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 5270, 800 Adsorbate Molecules, Total Energy: -1054461.67636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 5280, 807 Adsorbate Molecules, Total Energy: -1073616.79719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 5290, 803 Adsorbate Molecules, Total Energy: -1057106.42553 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 5300, 805 Adsorbate Molecules, Total Energy: -1059608.29656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 5310, 809 Adsorbate Molecules, Total Energy: -1073188.23119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 5320, 804 Adsorbate Molecules, Total Energy: -1059761.95334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 5330, 802 Adsorbate Molecules, Total Energy: -1050755.40219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 5340, 797 Adsorbate Molecules, Total Energy: -1038277.91834 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 5350, 790 Adsorbate Molecules, Total Energy: -1035870.40079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 790 Molecules || +INITIALIZATION Cycle: 5360, 801 Adsorbate Molecules, Total Energy: -1056728.98552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 5370, 800 Adsorbate Molecules, Total Energy: -1049910.35390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 5380, 809 Adsorbate Molecules, Total Energy: -1075892.93904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 5390, 812 Adsorbate Molecules, Total Energy: -1075913.66551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 5400, 804 Adsorbate Molecules, Total Energy: -1059727.81640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 5410, 805 Adsorbate Molecules, Total Energy: -1047868.17968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 5420, 806 Adsorbate Molecules, Total Energy: -1046957.28736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 5430, 812 Adsorbate Molecules, Total Energy: -1060379.11386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 5440, 805 Adsorbate Molecules, Total Energy: -1047375.08992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 5450, 801 Adsorbate Molecules, Total Energy: -1035907.51258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 5460, 811 Adsorbate Molecules, Total Energy: -1051270.18452 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 5470, 806 Adsorbate Molecules, Total Energy: -1040221.30143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 5480, 802 Adsorbate Molecules, Total Energy: -1033368.38528 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 5490, 806 Adsorbate Molecules, Total Energy: -1040992.00337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 5500, 804 Adsorbate Molecules, Total Energy: -1044782.85523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 5510, 802 Adsorbate Molecules, Total Energy: -1048862.43037 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 5520, 810 Adsorbate Molecules, Total Energy: -1061016.48810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 5530, 805 Adsorbate Molecules, Total Energy: -1059529.44384 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 5540, 807 Adsorbate Molecules, Total Energy: -1053293.55312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 5550, 808 Adsorbate Molecules, Total Energy: -1048935.05057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 5560, 808 Adsorbate Molecules, Total Energy: -1052001.10836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 5570, 798 Adsorbate Molecules, Total Energy: -1042401.89073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 5580, 795 Adsorbate Molecules, Total Energy: -1036602.46992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 795 Molecules || +INITIALIZATION Cycle: 5590, 795 Adsorbate Molecules, Total Energy: -1038449.82414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 795 Molecules || +INITIALIZATION Cycle: 5600, 797 Adsorbate Molecules, Total Energy: -1048013.38381 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 5610, 799 Adsorbate Molecules, Total Energy: -1049678.43223 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 5620, 809 Adsorbate Molecules, Total Energy: -1062433.90859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 5630, 813 Adsorbate Molecules, Total Energy: -1069632.75688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 5640, 818 Adsorbate Molecules, Total Energy: -1087801.60488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 5650, 821 Adsorbate Molecules, Total Energy: -1089261.77801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 5660, 820 Adsorbate Molecules, Total Energy: -1083220.92555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 5670, 810 Adsorbate Molecules, Total Energy: -1074320.64671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 5680, 821 Adsorbate Molecules, Total Energy: -1079622.83362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 5690, 819 Adsorbate Molecules, Total Energy: -1079902.34631 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 5700, 816 Adsorbate Molecules, Total Energy: -1079231.73749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 5710, 816 Adsorbate Molecules, Total Energy: -1085168.64646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 5720, 812 Adsorbate Molecules, Total Energy: -1083543.42400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 5730, 807 Adsorbate Molecules, Total Energy: -1080147.70474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 5740, 806 Adsorbate Molecules, Total Energy: -1066311.93104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 5750, 815 Adsorbate Molecules, Total Energy: -1085769.44725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 5760, 816 Adsorbate Molecules, Total Energy: -1087738.13250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 5770, 811 Adsorbate Molecules, Total Energy: -1074526.99608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 5780, 826 Adsorbate Molecules, Total Energy: -1101816.94596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 5790, 830 Adsorbate Molecules, Total Energy: -1120633.74003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 5800, 829 Adsorbate Molecules, Total Energy: -1113102.74425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 5810, 829 Adsorbate Molecules, Total Energy: -1121018.12100 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 5820, 831 Adsorbate Molecules, Total Energy: -1123945.82033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 5830, 835 Adsorbate Molecules, Total Energy: -1127272.95502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 5840, 829 Adsorbate Molecules, Total Energy: -1114275.36763 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 5850, 828 Adsorbate Molecules, Total Energy: -1119766.02276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 5860, 826 Adsorbate Molecules, Total Energy: -1110998.53046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 5870, 824 Adsorbate Molecules, Total Energy: -1117954.46205 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 5880, 831 Adsorbate Molecules, Total Energy: -1119300.80613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 5890, 829 Adsorbate Molecules, Total Energy: -1110651.17800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 5900, 825 Adsorbate Molecules, Total Energy: -1101681.07891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 5910, 819 Adsorbate Molecules, Total Energy: -1080681.60323 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 5920, 820 Adsorbate Molecules, Total Energy: -1081758.36400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 5930, 819 Adsorbate Molecules, Total Energy: -1078114.73548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 5940, 822 Adsorbate Molecules, Total Energy: -1092932.53932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 5950, 824 Adsorbate Molecules, Total Energy: -1101449.94057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 5960, 820 Adsorbate Molecules, Total Energy: -1088455.66780 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 5970, 820 Adsorbate Molecules, Total Energy: -1086852.62545 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 5980, 817 Adsorbate Molecules, Total Energy: -1079163.49235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 5990, 824 Adsorbate Molecules, Total Energy: -1089937.16897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 6000, 824 Adsorbate Molecules, Total Energy: -1091817.88391 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 6010, 823 Adsorbate Molecules, Total Energy: -1096609.29992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 6020, 821 Adsorbate Molecules, Total Energy: -1090499.76679 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 6030, 820 Adsorbate Molecules, Total Energy: -1085101.33946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 6040, 817 Adsorbate Molecules, Total Energy: -1076673.64355 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 6050, 822 Adsorbate Molecules, Total Energy: -1070466.28897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 6060, 825 Adsorbate Molecules, Total Energy: -1086614.56803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 6070, 817 Adsorbate Molecules, Total Energy: -1073808.61649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 6080, 823 Adsorbate Molecules, Total Energy: -1072032.44449 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 6090, 826 Adsorbate Molecules, Total Energy: -1074892.35032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 6100, 824 Adsorbate Molecules, Total Energy: -1065199.46018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 6110, 821 Adsorbate Molecules, Total Energy: -1073806.03457 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 6120, 830 Adsorbate Molecules, Total Energy: -1089299.52519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 6130, 838 Adsorbate Molecules, Total Energy: -1100911.56513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 6140, 841 Adsorbate Molecules, Total Energy: -1113767.90850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 6150, 845 Adsorbate Molecules, Total Energy: -1119651.76697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 6160, 843 Adsorbate Molecules, Total Energy: -1111648.58189 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 6170, 837 Adsorbate Molecules, Total Energy: -1106647.02042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 6180, 841 Adsorbate Molecules, Total Energy: -1108755.81167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 6190, 845 Adsorbate Molecules, Total Energy: -1124551.80532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 6200, 843 Adsorbate Molecules, Total Energy: -1124136.79648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 6210, 834 Adsorbate Molecules, Total Energy: -1092285.12548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 6220, 824 Adsorbate Molecules, Total Energy: -1078707.72522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 6230, 822 Adsorbate Molecules, Total Energy: -1084225.03166 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 6240, 822 Adsorbate Molecules, Total Energy: -1084740.04440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 6250, 823 Adsorbate Molecules, Total Energy: -1078762.62992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 6260, 821 Adsorbate Molecules, Total Energy: -1068988.66972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 6270, 834 Adsorbate Molecules, Total Energy: -1092856.82022 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 6280, 835 Adsorbate Molecules, Total Energy: -1090492.80279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 6290, 841 Adsorbate Molecules, Total Energy: -1101245.01530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 6300, 842 Adsorbate Molecules, Total Energy: -1106739.51364 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 6310, 835 Adsorbate Molecules, Total Energy: -1091489.46262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 6320, 834 Adsorbate Molecules, Total Energy: -1093102.47917 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 6330, 832 Adsorbate Molecules, Total Energy: -1087419.01166 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 6340, 828 Adsorbate Molecules, Total Energy: -1086876.60896 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 6350, 820 Adsorbate Molecules, Total Energy: -1075529.14006 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 6360, 818 Adsorbate Molecules, Total Energy: -1070102.72269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 6370, 817 Adsorbate Molecules, Total Energy: -1065621.01563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 6380, 813 Adsorbate Molecules, Total Energy: -1063994.62466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 6390, 818 Adsorbate Molecules, Total Energy: -1077665.76610 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 6400, 822 Adsorbate Molecules, Total Energy: -1083786.62205 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 6410, 820 Adsorbate Molecules, Total Energy: -1078761.53359 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 6420, 826 Adsorbate Molecules, Total Energy: -1098575.94170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 6430, 821 Adsorbate Molecules, Total Energy: -1082606.85702 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 6440, 823 Adsorbate Molecules, Total Energy: -1082598.59144 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 6450, 825 Adsorbate Molecules, Total Energy: -1083281.65258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 6460, 830 Adsorbate Molecules, Total Energy: -1102400.53867 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 6470, 810 Adsorbate Molecules, Total Energy: -1064287.10392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 6480, 817 Adsorbate Molecules, Total Energy: -1080190.99209 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 6490, 818 Adsorbate Molecules, Total Energy: -1069676.54085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 6500, 809 Adsorbate Molecules, Total Energy: -1055695.26409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 6510, 814 Adsorbate Molecules, Total Energy: -1056084.35398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 6520, 816 Adsorbate Molecules, Total Energy: -1075574.09135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 6530, 813 Adsorbate Molecules, Total Energy: -1064242.80116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 6540, 816 Adsorbate Molecules, Total Energy: -1055385.02361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 6550, 823 Adsorbate Molecules, Total Energy: -1064873.38924 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 6560, 811 Adsorbate Molecules, Total Energy: -1050654.74038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 6570, 812 Adsorbate Molecules, Total Energy: -1049344.20670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 6580, 807 Adsorbate Molecules, Total Energy: -1037616.55402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 6590, 808 Adsorbate Molecules, Total Energy: -1043357.88259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 6600, 804 Adsorbate Molecules, Total Energy: -1035571.37670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 6610, 820 Adsorbate Molecules, Total Energy: -1074945.44742 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 6620, 822 Adsorbate Molecules, Total Energy: -1088257.55617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 6630, 814 Adsorbate Molecules, Total Energy: -1061970.36725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 6640, 828 Adsorbate Molecules, Total Energy: -1091027.57542 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 6650, 822 Adsorbate Molecules, Total Energy: -1079247.03602 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 6660, 818 Adsorbate Molecules, Total Energy: -1071439.47724 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 6670, 819 Adsorbate Molecules, Total Energy: -1071364.50883 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 6680, 812 Adsorbate Molecules, Total Energy: -1059219.19249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 6690, 810 Adsorbate Molecules, Total Energy: -1061853.29999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 6700, 818 Adsorbate Molecules, Total Energy: -1077713.07083 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 6710, 809 Adsorbate Molecules, Total Energy: -1047542.48964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 6720, 813 Adsorbate Molecules, Total Energy: -1061276.16366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 6730, 818 Adsorbate Molecules, Total Energy: -1062656.03281 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 6740, 826 Adsorbate Molecules, Total Energy: -1084858.23437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 6750, 827 Adsorbate Molecules, Total Energy: -1087574.85204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 6760, 832 Adsorbate Molecules, Total Energy: -1090144.81591 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 6770, 833 Adsorbate Molecules, Total Energy: -1097042.75914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 6780, 832 Adsorbate Molecules, Total Energy: -1102885.76093 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 6790, 834 Adsorbate Molecules, Total Energy: -1100834.89595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 6800, 832 Adsorbate Molecules, Total Energy: -1094725.33735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 6810, 831 Adsorbate Molecules, Total Energy: -1089141.45109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 6820, 819 Adsorbate Molecules, Total Energy: -1073289.88378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 6830, 821 Adsorbate Molecules, Total Energy: -1078241.76710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 6840, 829 Adsorbate Molecules, Total Energy: -1089597.42009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 6850, 831 Adsorbate Molecules, Total Energy: -1094574.62973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 6860, 835 Adsorbate Molecules, Total Energy: -1099382.54825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 6870, 834 Adsorbate Molecules, Total Energy: -1101132.47630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 6880, 835 Adsorbate Molecules, Total Energy: -1100559.30690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 6890, 829 Adsorbate Molecules, Total Energy: -1105743.59934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 6900, 836 Adsorbate Molecules, Total Energy: -1113906.77804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 6910, 835 Adsorbate Molecules, Total Energy: -1102866.27736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 6920, 831 Adsorbate Molecules, Total Energy: -1091913.33461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 6930, 822 Adsorbate Molecules, Total Energy: -1078636.51275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 6940, 834 Adsorbate Molecules, Total Energy: -1092049.55625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 6950, 834 Adsorbate Molecules, Total Energy: -1095658.08928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 6960, 832 Adsorbate Molecules, Total Energy: -1086567.18029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 6970, 827 Adsorbate Molecules, Total Energy: -1082741.05448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 6980, 828 Adsorbate Molecules, Total Energy: -1066227.57030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 6990, 828 Adsorbate Molecules, Total Energy: -1072957.10238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 7000, 822 Adsorbate Molecules, Total Energy: -1053078.00032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 7010, 818 Adsorbate Molecules, Total Energy: -1044023.15045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 7020, 804 Adsorbate Molecules, Total Energy: -1014631.02868 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 7030, 810 Adsorbate Molecules, Total Energy: -1022850.27863 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 7040, 810 Adsorbate Molecules, Total Energy: -1018110.89932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 7050, 821 Adsorbate Molecules, Total Energy: -1042715.42053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 7060, 820 Adsorbate Molecules, Total Energy: -1049768.73526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 7070, 815 Adsorbate Molecules, Total Energy: -1047033.37028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 7080, 825 Adsorbate Molecules, Total Energy: -1059922.15384 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 7090, 818 Adsorbate Molecules, Total Energy: -1054531.05115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 7100, 821 Adsorbate Molecules, Total Energy: -1054260.86340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 7110, 817 Adsorbate Molecules, Total Energy: -1045930.09422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 7120, 815 Adsorbate Molecules, Total Energy: -1041061.11232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 7130, 801 Adsorbate Molecules, Total Energy: -1017424.14285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 7140, 807 Adsorbate Molecules, Total Energy: -1035945.28470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 7150, 815 Adsorbate Molecules, Total Energy: -1058266.07477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 7160, 810 Adsorbate Molecules, Total Energy: -1049443.18454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 7170, 804 Adsorbate Molecules, Total Energy: -1035608.56669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 7180, 809 Adsorbate Molecules, Total Energy: -1047090.72116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 7190, 801 Adsorbate Molecules, Total Energy: -1031795.53241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 7200, 796 Adsorbate Molecules, Total Energy: -1018396.37135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 796 Molecules || +INITIALIZATION Cycle: 7210, 800 Adsorbate Molecules, Total Energy: -1029592.79800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 7220, 803 Adsorbate Molecules, Total Energy: -1031874.76249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 7230, 802 Adsorbate Molecules, Total Energy: -1038906.95914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 7240, 812 Adsorbate Molecules, Total Energy: -1048094.70187 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 7250, 819 Adsorbate Molecules, Total Energy: -1056933.24133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 7260, 807 Adsorbate Molecules, Total Energy: -1042068.17879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 7270, 815 Adsorbate Molecules, Total Energy: -1061359.32006 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 7280, 829 Adsorbate Molecules, Total Energy: -1087450.78349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 7290, 836 Adsorbate Molecules, Total Energy: -1099507.02040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 7300, 825 Adsorbate Molecules, Total Energy: -1077852.99645 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 7310, 823 Adsorbate Molecules, Total Energy: -1080076.11261 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 7320, 824 Adsorbate Molecules, Total Energy: -1081977.65159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 7330, 816 Adsorbate Molecules, Total Energy: -1059708.58841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 7340, 808 Adsorbate Molecules, Total Energy: -1034583.90229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 7350, 810 Adsorbate Molecules, Total Energy: -1043966.28657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 7360, 798 Adsorbate Molecules, Total Energy: -1033368.85252 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 7370, 806 Adsorbate Molecules, Total Energy: -1036771.37336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 7380, 816 Adsorbate Molecules, Total Energy: -1053514.91021 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 7390, 811 Adsorbate Molecules, Total Energy: -1046443.79773 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 7400, 813 Adsorbate Molecules, Total Energy: -1049678.99630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 7410, 814 Adsorbate Molecules, Total Energy: -1066482.37075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 7420, 807 Adsorbate Molecules, Total Energy: -1048276.75539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 7430, 803 Adsorbate Molecules, Total Energy: -1044782.31198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 7440, 809 Adsorbate Molecules, Total Energy: -1058805.85191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 7450, 810 Adsorbate Molecules, Total Energy: -1056079.43453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 7460, 810 Adsorbate Molecules, Total Energy: -1058644.65968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 7470, 806 Adsorbate Molecules, Total Energy: -1042424.55847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 7480, 804 Adsorbate Molecules, Total Energy: -1047583.11284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 7490, 803 Adsorbate Molecules, Total Energy: -1037337.73706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 7500, 802 Adsorbate Molecules, Total Energy: -1027576.47493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 7510, 796 Adsorbate Molecules, Total Energy: -1018953.20243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 796 Molecules || +INITIALIZATION Cycle: 7520, 803 Adsorbate Molecules, Total Energy: -1033679.19070 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 7530, 811 Adsorbate Molecules, Total Energy: -1053624.64495 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 7540, 806 Adsorbate Molecules, Total Energy: -1042939.43506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 7550, 809 Adsorbate Molecules, Total Energy: -1056330.63108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 7560, 812 Adsorbate Molecules, Total Energy: -1065821.60563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 7570, 809 Adsorbate Molecules, Total Energy: -1062227.95299 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 7580, 806 Adsorbate Molecules, Total Energy: -1052262.05014 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 7590, 804 Adsorbate Molecules, Total Energy: -1034076.96422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 7600, 803 Adsorbate Molecules, Total Energy: -1030160.30035 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 7610, 791 Adsorbate Molecules, Total Energy: -1003864.62908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 791 Molecules || +INITIALIZATION Cycle: 7620, 786 Adsorbate Molecules, Total Energy: -996437.93703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 786 Molecules || +INITIALIZATION Cycle: 7630, 779 Adsorbate Molecules, Total Energy: -990502.21319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 779 Molecules || +INITIALIZATION Cycle: 7640, 787 Adsorbate Molecules, Total Energy: -1005358.97812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +INITIALIZATION Cycle: 7650, 800 Adsorbate Molecules, Total Energy: -1026250.91266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 7660, 804 Adsorbate Molecules, Total Energy: -1041166.18753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 7670, 802 Adsorbate Molecules, Total Energy: -1038557.57824 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 7680, 805 Adsorbate Molecules, Total Energy: -1049240.26473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 7690, 795 Adsorbate Molecules, Total Energy: -1029638.80388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 795 Molecules || +INITIALIZATION Cycle: 7700, 787 Adsorbate Molecules, Total Energy: -1017159.31948 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +INITIALIZATION Cycle: 7710, 798 Adsorbate Molecules, Total Energy: -1035791.06832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 7720, 805 Adsorbate Molecules, Total Energy: -1052818.77273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 7730, 812 Adsorbate Molecules, Total Energy: -1065949.25196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 7740, 820 Adsorbate Molecules, Total Energy: -1080584.70932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 7750, 817 Adsorbate Molecules, Total Energy: -1065352.97689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 7760, 817 Adsorbate Molecules, Total Energy: -1069691.60611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 7770, 816 Adsorbate Molecules, Total Energy: -1059456.47109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 7780, 819 Adsorbate Molecules, Total Energy: -1070327.88282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 7790, 833 Adsorbate Molecules, Total Energy: -1081171.61398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 7800, 833 Adsorbate Molecules, Total Energy: -1089264.03758 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 7810, 827 Adsorbate Molecules, Total Energy: -1075289.86086 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 7820, 820 Adsorbate Molecules, Total Energy: -1054463.11644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 7830, 819 Adsorbate Molecules, Total Energy: -1056259.02973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 7840, 817 Adsorbate Molecules, Total Energy: -1059754.74199 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 7850, 811 Adsorbate Molecules, Total Energy: -1043665.09775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 7860, 809 Adsorbate Molecules, Total Energy: -1035432.36401 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 7870, 801 Adsorbate Molecules, Total Energy: -1025528.92986 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 7880, 795 Adsorbate Molecules, Total Energy: -1013465.97538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 795 Molecules || +INITIALIZATION Cycle: 7890, 801 Adsorbate Molecules, Total Energy: -1031438.33662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 7900, 812 Adsorbate Molecules, Total Energy: -1050061.82536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 7910, 810 Adsorbate Molecules, Total Energy: -1040988.94806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 7920, 813 Adsorbate Molecules, Total Energy: -1054202.85679 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 7930, 817 Adsorbate Molecules, Total Energy: -1052094.93684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 7940, 818 Adsorbate Molecules, Total Energy: -1059218.76467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 7950, 826 Adsorbate Molecules, Total Energy: -1072867.47561 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 7960, 827 Adsorbate Molecules, Total Energy: -1081994.67897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 7970, 819 Adsorbate Molecules, Total Energy: -1080015.39495 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 7980, 816 Adsorbate Molecules, Total Energy: -1076696.41650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 7990, 820 Adsorbate Molecules, Total Energy: -1083850.08063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 8000, 822 Adsorbate Molecules, Total Energy: -1085084.81016 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 8010, 819 Adsorbate Molecules, Total Energy: -1081809.42162 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 8020, 825 Adsorbate Molecules, Total Energy: -1083638.61134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 8030, 828 Adsorbate Molecules, Total Energy: -1090164.91219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 8040, 824 Adsorbate Molecules, Total Energy: -1087774.13591 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 8050, 824 Adsorbate Molecules, Total Energy: -1091231.81171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 8060, 823 Adsorbate Molecules, Total Energy: -1080874.76557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 8070, 823 Adsorbate Molecules, Total Energy: -1087301.76569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 8080, 827 Adsorbate Molecules, Total Energy: -1095239.94316 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 8090, 827 Adsorbate Molecules, Total Energy: -1088783.59863 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 8100, 826 Adsorbate Molecules, Total Energy: -1090450.07498 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 8110, 835 Adsorbate Molecules, Total Energy: -1100041.22515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 8120, 824 Adsorbate Molecules, Total Energy: -1088806.84239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 8130, 835 Adsorbate Molecules, Total Energy: -1115263.78452 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 8140, 825 Adsorbate Molecules, Total Energy: -1098043.82255 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 8150, 824 Adsorbate Molecules, Total Energy: -1095594.64574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 8160, 821 Adsorbate Molecules, Total Energy: -1080562.80396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 8170, 821 Adsorbate Molecules, Total Energy: -1074918.55527 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 8180, 823 Adsorbate Molecules, Total Energy: -1084569.46762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 8190, 826 Adsorbate Molecules, Total Energy: -1102155.75396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 8200, 828 Adsorbate Molecules, Total Energy: -1102628.48579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 8210, 828 Adsorbate Molecules, Total Energy: -1117033.74379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 8220, 827 Adsorbate Molecules, Total Energy: -1111843.01989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 8230, 822 Adsorbate Molecules, Total Energy: -1103196.91732 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 8240, 816 Adsorbate Molecules, Total Energy: -1095268.51881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 8250, 819 Adsorbate Molecules, Total Energy: -1097528.99580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 8260, 817 Adsorbate Molecules, Total Energy: -1098341.51423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 8270, 816 Adsorbate Molecules, Total Energy: -1102821.52173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 8280, 821 Adsorbate Molecules, Total Energy: -1111347.55908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 8290, 818 Adsorbate Molecules, Total Energy: -1095730.18829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 8300, 812 Adsorbate Molecules, Total Energy: -1083042.70285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 8310, 811 Adsorbate Molecules, Total Energy: -1088712.28136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 8320, 813 Adsorbate Molecules, Total Energy: -1095969.95295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 8330, 819 Adsorbate Molecules, Total Energy: -1097465.15338 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 8340, 811 Adsorbate Molecules, Total Energy: -1080894.76749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 8350, 820 Adsorbate Molecules, Total Energy: -1094731.50127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 8360, 815 Adsorbate Molecules, Total Energy: -1083717.70312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 8370, 815 Adsorbate Molecules, Total Energy: -1071526.80178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 8380, 801 Adsorbate Molecules, Total Energy: -1051004.65843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 8390, 808 Adsorbate Molecules, Total Energy: -1071186.31318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 8400, 807 Adsorbate Molecules, Total Energy: -1070494.71452 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 8410, 813 Adsorbate Molecules, Total Energy: -1090361.59914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 8420, 816 Adsorbate Molecules, Total Energy: -1086006.02562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 8430, 820 Adsorbate Molecules, Total Energy: -1094505.95471 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 8440, 825 Adsorbate Molecules, Total Energy: -1106791.05348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 8450, 820 Adsorbate Molecules, Total Energy: -1102227.27837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 8460, 825 Adsorbate Molecules, Total Energy: -1108842.79094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 8470, 823 Adsorbate Molecules, Total Energy: -1099171.89529 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 8480, 819 Adsorbate Molecules, Total Energy: -1086242.31131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 8490, 830 Adsorbate Molecules, Total Energy: -1105375.27902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 8500, 829 Adsorbate Molecules, Total Energy: -1107585.60689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 8510, 824 Adsorbate Molecules, Total Energy: -1088094.59034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 8520, 832 Adsorbate Molecules, Total Energy: -1099801.34842 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 8530, 829 Adsorbate Molecules, Total Energy: -1090062.90169 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 8540, 818 Adsorbate Molecules, Total Energy: -1074143.81985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 8550, 825 Adsorbate Molecules, Total Energy: -1082889.78388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 8560, 818 Adsorbate Molecules, Total Energy: -1080081.47711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 8570, 816 Adsorbate Molecules, Total Energy: -1089090.37140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 8580, 812 Adsorbate Molecules, Total Energy: -1074640.84644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 8590, 819 Adsorbate Molecules, Total Energy: -1088963.74069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 8600, 821 Adsorbate Molecules, Total Energy: -1089521.72019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 8610, 821 Adsorbate Molecules, Total Energy: -1096093.50640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 8620, 811 Adsorbate Molecules, Total Energy: -1071807.26865 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 8630, 819 Adsorbate Molecules, Total Energy: -1080817.60311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 8640, 812 Adsorbate Molecules, Total Energy: -1065862.74123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 8650, 817 Adsorbate Molecules, Total Energy: -1079433.45589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 8660, 813 Adsorbate Molecules, Total Energy: -1070587.11109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 8670, 812 Adsorbate Molecules, Total Energy: -1069467.12351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 8680, 820 Adsorbate Molecules, Total Energy: -1071986.65647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 8690, 823 Adsorbate Molecules, Total Energy: -1085497.14559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 8700, 831 Adsorbate Molecules, Total Energy: -1101975.12747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 8710, 829 Adsorbate Molecules, Total Energy: -1103601.21354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 8720, 820 Adsorbate Molecules, Total Energy: -1089987.08540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 8730, 815 Adsorbate Molecules, Total Energy: -1064435.83402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 8740, 817 Adsorbate Molecules, Total Energy: -1072851.17150 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 8750, 811 Adsorbate Molecules, Total Energy: -1049493.25221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 8760, 808 Adsorbate Molecules, Total Energy: -1055512.31215 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 8770, 806 Adsorbate Molecules, Total Energy: -1053729.04248 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 8780, 808 Adsorbate Molecules, Total Energy: -1053522.62393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 8790, 806 Adsorbate Molecules, Total Energy: -1049011.54481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 8800, 810 Adsorbate Molecules, Total Energy: -1044818.44745 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 8810, 820 Adsorbate Molecules, Total Energy: -1073049.43557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 8820, 817 Adsorbate Molecules, Total Energy: -1062522.64579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 8830, 813 Adsorbate Molecules, Total Energy: -1054868.47961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 8840, 818 Adsorbate Molecules, Total Energy: -1063548.35963 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 8850, 819 Adsorbate Molecules, Total Energy: -1064930.92130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 8860, 814 Adsorbate Molecules, Total Energy: -1058467.39300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 8870, 816 Adsorbate Molecules, Total Energy: -1069203.46058 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 8880, 816 Adsorbate Molecules, Total Energy: -1059286.37687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 8890, 807 Adsorbate Molecules, Total Energy: -1046611.48434 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 8900, 814 Adsorbate Molecules, Total Energy: -1051494.45680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 8910, 823 Adsorbate Molecules, Total Energy: -1069146.45933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 8920, 828 Adsorbate Molecules, Total Energy: -1080261.15722 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 8930, 827 Adsorbate Molecules, Total Energy: -1075035.53294 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 8940, 832 Adsorbate Molecules, Total Energy: -1086111.66568 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 8950, 832 Adsorbate Molecules, Total Energy: -1097270.13111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 8960, 821 Adsorbate Molecules, Total Energy: -1075040.63880 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 8970, 829 Adsorbate Molecules, Total Energy: -1078724.40735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 8980, 828 Adsorbate Molecules, Total Energy: -1081626.15992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 8990, 825 Adsorbate Molecules, Total Energy: -1071699.29692 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 9000, 829 Adsorbate Molecules, Total Energy: -1073376.17776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 9010, 822 Adsorbate Molecules, Total Energy: -1071583.92824 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 9020, 819 Adsorbate Molecules, Total Energy: -1066227.51345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 9030, 828 Adsorbate Molecules, Total Energy: -1080077.89446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 9040, 811 Adsorbate Molecules, Total Energy: -1040602.30596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 9050, 809 Adsorbate Molecules, Total Energy: -1040355.53115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 9060, 811 Adsorbate Molecules, Total Energy: -1052668.06998 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 9070, 814 Adsorbate Molecules, Total Energy: -1056418.61620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 9080, 810 Adsorbate Molecules, Total Energy: -1053457.32094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 9090, 808 Adsorbate Molecules, Total Energy: -1043805.59040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 9100, 811 Adsorbate Molecules, Total Energy: -1056376.66984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 9110, 810 Adsorbate Molecules, Total Energy: -1047759.57368 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 9120, 812 Adsorbate Molecules, Total Energy: -1035469.62156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 9130, 807 Adsorbate Molecules, Total Energy: -1029576.00339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 9140, 812 Adsorbate Molecules, Total Energy: -1051334.24299 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 9150, 807 Adsorbate Molecules, Total Energy: -1034762.43682 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 9160, 802 Adsorbate Molecules, Total Energy: -1022974.43152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 9170, 801 Adsorbate Molecules, Total Energy: -1024301.05526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 9180, 789 Adsorbate Molecules, Total Energy: -1002101.18010 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 789 Molecules || +INITIALIZATION Cycle: 9190, 798 Adsorbate Molecules, Total Energy: -1014724.88036 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 9200, 804 Adsorbate Molecules, Total Energy: -1020745.98523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 9210, 815 Adsorbate Molecules, Total Energy: -1033664.33454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 9220, 816 Adsorbate Molecules, Total Energy: -1044214.66148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 9230, 805 Adsorbate Molecules, Total Energy: -1020514.62669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 9240, 813 Adsorbate Molecules, Total Energy: -1032424.92659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 9250, 811 Adsorbate Molecules, Total Energy: -1023974.02862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 9260, 808 Adsorbate Molecules, Total Energy: -1031265.34142 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 9270, 823 Adsorbate Molecules, Total Energy: -1059374.01138 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 9280, 807 Adsorbate Molecules, Total Energy: -1031016.84708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 9290, 815 Adsorbate Molecules, Total Energy: -1059752.81822 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 9300, 820 Adsorbate Molecules, Total Energy: -1069160.20263 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 9310, 817 Adsorbate Molecules, Total Energy: -1056001.86825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 9320, 809 Adsorbate Molecules, Total Energy: -1038686.38263 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 9330, 808 Adsorbate Molecules, Total Energy: -1034964.50677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 9340, 813 Adsorbate Molecules, Total Energy: -1050165.21129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 9350, 818 Adsorbate Molecules, Total Energy: -1054343.55124 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 9360, 817 Adsorbate Molecules, Total Energy: -1051984.29358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 9370, 811 Adsorbate Molecules, Total Energy: -1050968.51488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 9380, 812 Adsorbate Molecules, Total Energy: -1039660.10721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 9390, 816 Adsorbate Molecules, Total Energy: -1048392.53493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 9400, 817 Adsorbate Molecules, Total Energy: -1058665.63734 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 9410, 815 Adsorbate Molecules, Total Energy: -1059595.59321 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 9420, 814 Adsorbate Molecules, Total Energy: -1054358.71778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 9430, 819 Adsorbate Molecules, Total Energy: -1060867.18388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 9440, 815 Adsorbate Molecules, Total Energy: -1048660.22961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 9450, 808 Adsorbate Molecules, Total Energy: -1033424.11181 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 9460, 807 Adsorbate Molecules, Total Energy: -1043274.67636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 9470, 806 Adsorbate Molecules, Total Energy: -1039727.65877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 9480, 818 Adsorbate Molecules, Total Energy: -1062950.87990 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 9490, 811 Adsorbate Molecules, Total Energy: -1045059.41787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 9500, 811 Adsorbate Molecules, Total Energy: -1054065.53711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 9510, 815 Adsorbate Molecules, Total Energy: -1063923.50083 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 9520, 820 Adsorbate Molecules, Total Energy: -1068127.11397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 9530, 810 Adsorbate Molecules, Total Energy: -1036416.54238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 9540, 811 Adsorbate Molecules, Total Energy: -1038250.66543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 9550, 813 Adsorbate Molecules, Total Energy: -1031810.94707 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 9560, 824 Adsorbate Molecules, Total Energy: -1063336.82215 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 9570, 833 Adsorbate Molecules, Total Energy: -1085226.39167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 9580, 825 Adsorbate Molecules, Total Energy: -1067015.15344 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 9590, 827 Adsorbate Molecules, Total Energy: -1067126.60659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 9600, 829 Adsorbate Molecules, Total Energy: -1071701.36975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 9610, 816 Adsorbate Molecules, Total Energy: -1051278.84156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 9620, 821 Adsorbate Molecules, Total Energy: -1052918.83751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 9630, 823 Adsorbate Molecules, Total Energy: -1066939.89991 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 9640, 818 Adsorbate Molecules, Total Energy: -1062930.33639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 9650, 808 Adsorbate Molecules, Total Energy: -1041917.10753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 9660, 805 Adsorbate Molecules, Total Energy: -1035532.65070 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 9670, 795 Adsorbate Molecules, Total Energy: -1020525.38219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 795 Molecules || +INITIALIZATION Cycle: 9680, 803 Adsorbate Molecules, Total Energy: -1037559.66927 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 9690, 806 Adsorbate Molecules, Total Energy: -1038032.76074 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 9700, 816 Adsorbate Molecules, Total Energy: -1062167.99935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 9710, 813 Adsorbate Molecules, Total Energy: -1056624.90839 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 9720, 821 Adsorbate Molecules, Total Energy: -1073525.08754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 9730, 812 Adsorbate Molecules, Total Energy: -1059183.33878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 9740, 812 Adsorbate Molecules, Total Energy: -1060470.27703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 9750, 812 Adsorbate Molecules, Total Energy: -1058524.35171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 9760, 813 Adsorbate Molecules, Total Energy: -1046681.49510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 9770, 814 Adsorbate Molecules, Total Energy: -1058038.27699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 9780, 820 Adsorbate Molecules, Total Energy: -1060607.93997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 9790, 808 Adsorbate Molecules, Total Energy: -1037558.32362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 9800, 807 Adsorbate Molecules, Total Energy: -1046364.00703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 9810, 802 Adsorbate Molecules, Total Energy: -1030313.43945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 9820, 808 Adsorbate Molecules, Total Energy: -1058198.28210 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 9830, 813 Adsorbate Molecules, Total Energy: -1069056.07155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 9840, 813 Adsorbate Molecules, Total Energy: -1072229.38542 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 9850, 817 Adsorbate Molecules, Total Energy: -1080946.85655 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 9860, 821 Adsorbate Molecules, Total Energy: -1087001.51659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 9870, 819 Adsorbate Molecules, Total Energy: -1070177.11230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 9880, 820 Adsorbate Molecules, Total Energy: -1070767.30478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 9890, 816 Adsorbate Molecules, Total Energy: -1071235.41477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 9900, 815 Adsorbate Molecules, Total Energy: -1062930.73446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 9910, 823 Adsorbate Molecules, Total Energy: -1089168.57856 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 9920, 820 Adsorbate Molecules, Total Energy: -1069879.10418 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 9930, 821 Adsorbate Molecules, Total Energy: -1073330.24416 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 9940, 821 Adsorbate Molecules, Total Energy: -1078849.51431 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 9950, 827 Adsorbate Molecules, Total Energy: -1085127.15929 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 9960, 836 Adsorbate Molecules, Total Energy: -1112454.37050 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 9970, 825 Adsorbate Molecules, Total Energy: -1091429.17106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 9980, 821 Adsorbate Molecules, Total Energy: -1079651.03405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 9990, 825 Adsorbate Molecules, Total Energy: -1082044.79886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 10000, 815 Adsorbate Molecules, Total Energy: -1059353.98208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 10010, 817 Adsorbate Molecules, Total Energy: -1067699.07454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 10020, 828 Adsorbate Molecules, Total Energy: -1085368.34170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 10030, 823 Adsorbate Molecules, Total Energy: -1081416.76084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 10040, 833 Adsorbate Molecules, Total Energy: -1105226.61463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 10050, 830 Adsorbate Molecules, Total Energy: -1085593.78619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 10060, 838 Adsorbate Molecules, Total Energy: -1100994.66381 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 10070, 838 Adsorbate Molecules, Total Energy: -1121212.79042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 10080, 845 Adsorbate Molecules, Total Energy: -1128416.59802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 10090, 849 Adsorbate Molecules, Total Energy: -1145293.02603 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 10100, 851 Adsorbate Molecules, Total Energy: -1164737.83501 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 10110, 843 Adsorbate Molecules, Total Energy: -1144440.59330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 10120, 841 Adsorbate Molecules, Total Energy: -1128108.03156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 10130, 849 Adsorbate Molecules, Total Energy: -1138755.30515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 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|| Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 10440, 837 Adsorbate Molecules, Total Energy: -1103288.81834 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 10450, 836 Adsorbate Molecules, Total Energy: -1086513.17769 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 10460, 840 Adsorbate Molecules, Total Energy: -1090484.40277 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 10470, 839 Adsorbate Molecules, Total Energy: -1077505.96222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 10480, 833 Adsorbate Molecules, Total Energy: -1089742.09135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 10490, 832 Adsorbate Molecules, Total Energy: -1083446.81279 || Component 0 [Empty-Box.cif], 1 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|| Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 10800, 807 Adsorbate Molecules, Total Energy: -1040147.03415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 10810, 814 Adsorbate Molecules, Total Energy: -1048384.09943 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 10820, 815 Adsorbate Molecules, Total Energy: -1064044.96793 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 10830, 814 Adsorbate Molecules, Total Energy: -1053711.83150 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 10840, 800 Adsorbate Molecules, Total Energy: -1025647.96676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 10850, 806 Adsorbate Molecules, Total Energy: 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821 Adsorbate Molecules, Total Energy: -1095332.05746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 11160, 815 Adsorbate Molecules, Total Energy: -1084707.41195 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 11170, 815 Adsorbate Molecules, Total Energy: -1075886.45725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 11180, 811 Adsorbate Molecules, Total Energy: -1063714.77134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 11190, 809 Adsorbate Molecules, Total Energy: -1051345.03265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 11200, 817 Adsorbate Molecules, Total Energy: -1062544.51192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 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|| +INITIALIZATION Cycle: 11390, 817 Adsorbate Molecules, Total Energy: -1096855.38511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 11400, 808 Adsorbate Molecules, Total Energy: -1073145.14132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 11410, 803 Adsorbate Molecules, Total Energy: -1066879.80492 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 11420, 804 Adsorbate Molecules, Total Energy: -1075104.63825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 11430, 810 Adsorbate Molecules, Total Energy: -1079718.41410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 11440, 813 Adsorbate Molecules, Total Energy: -1083236.59305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 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817 Molecules || +INITIALIZATION Cycle: 11510, 822 Adsorbate Molecules, Total Energy: -1077063.06087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 11520, 829 Adsorbate Molecules, Total Energy: -1097352.16690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 11530, 835 Adsorbate Molecules, Total Energy: -1104499.18875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 11540, 833 Adsorbate Molecules, Total Energy: -1110688.13875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 11550, 832 Adsorbate Molecules, Total Energy: -1113579.52131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 11560, 835 Adsorbate Molecules, Total Energy: -1123987.45114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 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Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 11690, 826 Adsorbate Molecules, Total Energy: -1100498.44059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 11700, 818 Adsorbate Molecules, Total Energy: -1085872.49152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 11710, 819 Adsorbate Molecules, Total Energy: -1086782.85597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 11720, 809 Adsorbate Molecules, Total Energy: -1066643.07925 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 11730, 811 Adsorbate Molecules, Total Energy: -1064630.72904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 11740, 818 Adsorbate Molecules, Total Energy: -1074938.18396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 11750, 815 Adsorbate Molecules, Total Energy: -1074756.31092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 11760, 827 Adsorbate Molecules, Total Energy: -1091627.42759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 11770, 821 Adsorbate Molecules, Total Energy: -1073681.91603 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 11780, 821 Adsorbate Molecules, Total Energy: -1070589.96237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 11790, 826 Adsorbate Molecules, Total Energy: -1080357.22068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 11800, 822 Adsorbate Molecules, Total Energy: -1073526.47750 || Component 0 [Empty-Box.cif], 1 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1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 11870, 828 Adsorbate Molecules, Total Energy: -1087404.99335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 11880, 822 Adsorbate Molecules, Total Energy: -1080923.38135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 11890, 822 Adsorbate Molecules, Total Energy: -1082076.54380 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 11900, 823 Adsorbate Molecules, Total Energy: -1083318.80463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 11910, 826 Adsorbate Molecules, Total Energy: -1083800.39980 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 11920, 836 Adsorbate Molecules, Total Energy: -1095108.43798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 11930, 822 Adsorbate Molecules, Total Energy: -1072845.56785 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 11940, 812 Adsorbate Molecules, Total Energy: -1062352.97610 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 11950, 813 Adsorbate Molecules, Total Energy: -1057947.94827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 11960, 822 Adsorbate Molecules, Total Energy: -1067461.85708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 11970, 812 Adsorbate Molecules, Total Energy: -1051663.91076 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 11980, 819 Adsorbate Molecules, Total Energy: -1058374.77631 || Component 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Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 12050, 848 Adsorbate Molecules, Total Energy: -1117934.85747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 12060, 852 Adsorbate Molecules, Total Energy: -1138024.33705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 12070, 850 Adsorbate Molecules, Total Energy: -1132983.43562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 12080, 846 Adsorbate Molecules, Total Energy: -1122726.29148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 12090, 851 Adsorbate Molecules, Total Energy: -1121018.00340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 12100, 839 Adsorbate Molecules, Total Energy: -1107511.97654 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 12110, 840 Adsorbate Molecules, Total Energy: -1106265.90311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 12120, 832 Adsorbate Molecules, Total Energy: -1087243.06743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 12130, 830 Adsorbate Molecules, Total Energy: -1083571.24805 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 12140, 829 Adsorbate Molecules, Total Energy: -1085188.05776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 12150, 837 Adsorbate Molecules, Total Energy: -1095103.30635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 12160, 837 Adsorbate Molecules, Total Energy: -1091601.39997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 12170, 841 Adsorbate Molecules, Total Energy: -1103240.06473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 12180, 838 Adsorbate Molecules, Total Energy: -1094859.03743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 12190, 843 Adsorbate Molecules, Total Energy: -1116344.43053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 12200, 840 Adsorbate Molecules, Total Energy: -1117144.83115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 12210, 836 Adsorbate Molecules, Total Energy: -1112258.11616 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 12220, 837 Adsorbate Molecules, Total Energy: -1091419.33098 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 12230, 824 Adsorbate Molecules, Total Energy: -1065813.86564 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 12240, 834 Adsorbate Molecules, Total Energy: -1089283.27250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 12250, 838 Adsorbate Molecules, Total Energy: -1104117.68101 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 12260, 837 Adsorbate Molecules, Total Energy: -1108468.66208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 12270, 833 Adsorbate Molecules, Total Energy: -1091468.41681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 12280, 834 Adsorbate Molecules, Total Energy: -1098942.60601 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 12290, 832 Adsorbate Molecules, Total Energy: -1094604.58990 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 12300, 831 Adsorbate Molecules, Total Energy: -1085405.17343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 12310, 831 Adsorbate Molecules, Total Energy: -1076071.22075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 12320, 827 Adsorbate Molecules, Total Energy: -1061656.63458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 12330, 832 Adsorbate Molecules, Total Energy: -1072325.81864 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 12340, 828 Adsorbate Molecules, Total Energy: -1058126.79390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 12350, 829 Adsorbate Molecules, Total Energy: -1071007.16140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 12360, 834 Adsorbate Molecules, Total Energy: -1068003.26528 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 12370, 824 Adsorbate Molecules, Total Energy: -1055474.41558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 12380, 812 Adsorbate Molecules, Total Energy: -1029440.66479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 12390, 821 Adsorbate Molecules, Total Energy: -1045414.61714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 12400, 826 Adsorbate Molecules, Total Energy: -1054136.79632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 12410, 822 Adsorbate Molecules, Total Energy: -1046569.14041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 12420, 816 Adsorbate Molecules, Total Energy: -1044499.76993 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 12430, 818 Adsorbate Molecules, Total Energy: -1048244.16909 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 12440, 829 Adsorbate Molecules, Total Energy: -1066429.79890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 12450, 824 Adsorbate Molecules, Total Energy: -1062853.70278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 12460, 820 Adsorbate Molecules, Total Energy: -1054447.89855 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 12470, 821 Adsorbate Molecules, Total Energy: -1049254.80477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 12480, 828 Adsorbate Molecules, Total Energy: -1069062.76810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 12490, 822 Adsorbate Molecules, Total Energy: -1060031.37398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 12500, 817 Adsorbate Molecules, Total Energy: -1047392.04161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 12510, 821 Adsorbate Molecules, Total Energy: -1037652.35190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 12520, 835 Adsorbate Molecules, Total Energy: -1071974.94974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 12530, 820 Adsorbate Molecules, Total Energy: -1050106.69264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 12540, 827 Adsorbate Molecules, Total Energy: -1063003.03580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 12550, 818 Adsorbate Molecules, Total Energy: -1053506.55923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 12560, 815 Adsorbate Molecules, Total Energy: -1053207.10313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 12570, 818 Adsorbate Molecules, Total Energy: -1060276.50503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 12580, 823 Adsorbate Molecules, Total Energy: -1063756.39880 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 12590, 819 Adsorbate Molecules, Total Energy: -1050813.00343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 12600, 819 Adsorbate Molecules, Total Energy: -1053633.87981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 12610, 819 Adsorbate Molecules, Total Energy: -1059787.35116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 12620, 818 Adsorbate Molecules, Total Energy: -1057749.22399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 12630, 815 Adsorbate Molecules, Total Energy: -1053069.02061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 12640, 810 Adsorbate Molecules, Total Energy: -1044883.30249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 12650, 815 Adsorbate Molecules, Total Energy: -1049169.94729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 12660, 802 Adsorbate Molecules, Total Energy: -1018552.66916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 12670, 801 Adsorbate Molecules, Total Energy: -1017599.57700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 12680, 807 Adsorbate Molecules, Total Energy: -1033696.45039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 12690, 806 Adsorbate Molecules, Total Energy: -1041437.79656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 12700, 802 Adsorbate Molecules, Total Energy: -1028147.05731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 12710, 808 Adsorbate Molecules, Total Energy: -1047223.55407 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 12720, 804 Adsorbate Molecules, Total Energy: -1043753.07629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 12730, 804 Adsorbate Molecules, Total Energy: -1034800.74545 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 12740, 805 Adsorbate Molecules, Total Energy: -1043499.18537 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 12750, 801 Adsorbate Molecules, Total Energy: -1040769.76853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 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|| Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 13060, 806 Adsorbate Molecules, Total Energy: -1053076.41324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 13070, 794 Adsorbate Molecules, Total Energy: -1034015.74455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 794 Molecules || +INITIALIZATION Cycle: 13080, 792 Adsorbate Molecules, Total Energy: -1028344.04886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 792 Molecules || +INITIALIZATION Cycle: 13090, 802 Adsorbate Molecules, Total Energy: -1045808.33332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 13100, 800 Adsorbate Molecules, Total Energy: -1044363.53037 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 13110, 800 Adsorbate Molecules, Total Energy: -1035804.08521 || Component 0 [Empty-Box.cif], 1 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Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 708 Molecules || +INITIALIZATION Cycle: 17260, 707 Adsorbate Molecules, Total Energy: -917318.18259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 707 Molecules || +INITIALIZATION Cycle: 17270, 710 Adsorbate Molecules, Total Energy: -929617.02636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 710 Molecules || +INITIALIZATION Cycle: 17280, 715 Adsorbate Molecules, Total Energy: -934774.24913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 715 Molecules || +INITIALIZATION Cycle: 17290, 712 Adsorbate Molecules, Total Energy: -930613.69189 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 712 Molecules || +INITIALIZATION Cycle: 17300, 714 Adsorbate Molecules, Total Energy: -930581.85688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 714 Molecules || +INITIALIZATION Cycle: 17310, 714 Adsorbate Molecules, Total Energy: -925081.74534 || 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Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 722 Molecules || +INITIALIZATION Cycle: 17380, 723 Adsorbate Molecules, Total Energy: -970045.62872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 723 Molecules || +INITIALIZATION Cycle: 17390, 716 Adsorbate Molecules, Total Energy: -940761.54270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 716 Molecules || +INITIALIZATION Cycle: 17400, 713 Adsorbate Molecules, Total Energy: -939433.87130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 713 Molecules || +INITIALIZATION Cycle: 17410, 710 Adsorbate Molecules, Total Energy: -927010.91843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 710 Molecules || +INITIALIZATION Cycle: 17420, 701 Adsorbate Molecules, Total Energy: -913032.86418 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 701 Molecules || +INITIALIZATION Cycle: 17430, 701 Adsorbate Molecules, Total Energy: -907175.70892 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 701 Molecules || +INITIALIZATION Cycle: 17440, 708 Adsorbate Molecules, Total Energy: -923795.13200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 708 Molecules || +INITIALIZATION Cycle: 17450, 704 Adsorbate Molecules, Total Energy: -920964.24084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 704 Molecules || +INITIALIZATION Cycle: 17460, 697 Adsorbate Molecules, Total Energy: -906524.31170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 697 Molecules || +INITIALIZATION Cycle: 17470, 691 Adsorbate Molecules, Total Energy: -906644.19385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 691 Molecules || +INITIALIZATION Cycle: 17480, 701 Adsorbate Molecules, Total Energy: -929212.33447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 701 Molecules || +INITIALIZATION Cycle: 17490, 695 Adsorbate Molecules, Total Energy: -927876.40309 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 695 Molecules || +INITIALIZATION Cycle: 17500, 703 Adsorbate Molecules, Total Energy: -941671.06997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 703 Molecules || +INITIALIZATION Cycle: 17510, 703 Adsorbate Molecules, Total Energy: -957874.59101 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 703 Molecules || +INITIALIZATION Cycle: 17520, 708 Adsorbate Molecules, Total Energy: -971872.23660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 708 Molecules || +INITIALIZATION Cycle: 17530, 700 Adsorbate Molecules, Total Energy: -958096.77404 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 700 Molecules || +INITIALIZATION Cycle: 17540, 712 Adsorbate Molecules, Total Energy: -974189.78163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 712 Molecules || +INITIALIZATION Cycle: 17550, 705 Adsorbate Molecules, Total Energy: -955478.63525 || 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|| Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +INITIALIZATION Cycle: 19360, 766 Adsorbate Molecules, Total Energy: -1027117.67509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +INITIALIZATION Cycle: 19370, 761 Adsorbate Molecules, Total Energy: -1005138.78438 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +INITIALIZATION Cycle: 19380, 760 Adsorbate Molecules, Total Energy: -992955.01066 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 760 Molecules || +INITIALIZATION Cycle: 19390, 764 Adsorbate Molecules, Total Energy: -1003957.13491 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 764 Molecules || +INITIALIZATION Cycle: 19400, 753 Adsorbate Molecules, Total Energy: -985878.45370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +INITIALIZATION Cycle: 19410, 756 Adsorbate Molecules, Total Energy: -992181.90754 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|| Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +INITIALIZATION Cycle: 19960, 766 Adsorbate Molecules, Total Energy: -1027576.96284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +INITIALIZATION Cycle: 19970, 765 Adsorbate Molecules, Total Energy: -1010085.86624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +INITIALIZATION Cycle: 19980, 765 Adsorbate Molecules, Total Energy: -1021433.85160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +INITIALIZATION Cycle: 19990, 774 Adsorbate Molecules, Total Energy: -1037410.40751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +INITIALIZATION Cycle: 20000, 771 Adsorbate Molecules, Total Energy: -1020971.69354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 771 Molecules || +INITIALIZATION Cycle: 20010, 772 Adsorbate Molecules, Total Energy: 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|| +INITIALIZATION Cycle: 20550, 778 Adsorbate Molecules, Total Energy: -1034408.67383 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 778 Molecules || +INITIALIZATION Cycle: 20560, 776 Adsorbate Molecules, Total Energy: -1036814.33491 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 776 Molecules || +INITIALIZATION Cycle: 20570, 774 Adsorbate Molecules, Total Energy: -1036090.06555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +INITIALIZATION Cycle: 20580, 780 Adsorbate Molecules, Total Energy: -1054224.37860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 780 Molecules || +INITIALIZATION Cycle: 20590, 779 Adsorbate Molecules, Total Energy: -1045958.70683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 779 Molecules || +INITIALIZATION Cycle: 20600, 777 Adsorbate Molecules, Total Energy: -1034931.97766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 777 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[Empty-Box.cif], 1 Molecules || Component 1 [CO2], 730 Molecules || +INITIALIZATION Cycle: 23910, 723 Adsorbate Molecules, Total Energy: -941617.81355 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 723 Molecules || +INITIALIZATION Cycle: 23920, 731 Adsorbate Molecules, Total Energy: -949002.77084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 731 Molecules || +INITIALIZATION Cycle: 23930, 730 Adsorbate Molecules, Total Energy: -949448.18967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 730 Molecules || +INITIALIZATION Cycle: 23940, 725 Adsorbate Molecules, Total Energy: -947886.25303 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 725 Molecules || +INITIALIZATION Cycle: 23950, 727 Adsorbate Molecules, Total Energy: -945083.47058 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 727 Molecules || +INITIALIZATION Cycle: 23960, 726 Adsorbate Molecules, Total Energy: -939215.82516 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 726 Molecules || +INITIALIZATION Cycle: 23970, 721 Adsorbate Molecules, Total Energy: -942088.96968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 721 Molecules || +INITIALIZATION Cycle: 23980, 713 Adsorbate Molecules, Total Energy: -916516.23524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 713 Molecules || +INITIALIZATION Cycle: 23990, 714 Adsorbate Molecules, Total Energy: -925630.71953 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 714 Molecules || +INITIALIZATION Cycle: 24000, 716 Adsorbate Molecules, Total Energy: -931387.84267 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 716 Molecules || +INITIALIZATION Cycle: 24010, 724 Adsorbate Molecules, Total Energy: -934533.62092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 724 Molecules || +INITIALIZATION Cycle: 24020, 714 Adsorbate Molecules, Total Energy: -917264.76376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 714 Molecules || +INITIALIZATION Cycle: 24030, 724 Adsorbate Molecules, Total Energy: -933628.13499 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 724 Molecules || +INITIALIZATION Cycle: 24040, 728 Adsorbate Molecules, Total Energy: -930374.58852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 728 Molecules || +INITIALIZATION Cycle: 24050, 728 Adsorbate Molecules, Total Energy: -937178.32624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 728 Molecules || +INITIALIZATION Cycle: 24060, 733 Adsorbate Molecules, Total Energy: -943323.92243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 733 Molecules || +INITIALIZATION Cycle: 24070, 727 Adsorbate Molecules, Total Energy: -946916.69873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 727 Molecules || +INITIALIZATION Cycle: 24080, 731 Adsorbate Molecules, Total Energy: -962598.14086 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 731 Molecules || +INITIALIZATION Cycle: 24090, 733 Adsorbate Molecules, Total Energy: -964693.52390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 733 Molecules || +INITIALIZATION Cycle: 24100, 729 Adsorbate Molecules, Total Energy: -960690.59775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 729 Molecules || +INITIALIZATION Cycle: 24110, 739 Adsorbate Molecules, Total Energy: -977526.29148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 739 Molecules || +INITIALIZATION Cycle: 24120, 744 Adsorbate Molecules, Total Energy: -975248.27348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 744 Molecules || +INITIALIZATION Cycle: 24130, 750 Adsorbate Molecules, Total Energy: -990638.25255 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 750 Molecules || +INITIALIZATION Cycle: 24140, 742 Adsorbate Molecules, Total Energy: -969637.14876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 742 Molecules || +INITIALIZATION Cycle: 24150, 750 Adsorbate Molecules, Total Energy: -998335.67648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 750 Molecules || +INITIALIZATION Cycle: 24160, 755 Adsorbate Molecules, Total Energy: -1002427.49130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +INITIALIZATION Cycle: 24170, 764 Adsorbate Molecules, Total Energy: -1018420.10048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 764 Molecules || +INITIALIZATION Cycle: 24180, 751 Adsorbate Molecules, Total Energy: -998177.34429 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +INITIALIZATION Cycle: 24190, 751 Adsorbate Molecules, Total Energy: -991053.58527 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +INITIALIZATION Cycle: 24200, 751 Adsorbate Molecules, Total Energy: -986863.87045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +INITIALIZATION Cycle: 24210, 756 Adsorbate Molecules, Total Energy: -996750.05354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +INITIALIZATION Cycle: 24220, 748 Adsorbate Molecules, Total Energy: -982850.14133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 748 Molecules || +INITIALIZATION Cycle: 24230, 743 Adsorbate Molecules, Total Energy: -971472.54390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 743 Molecules || +INITIALIZATION Cycle: 24240, 752 Adsorbate Molecules, Total Energy: -974203.86084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 752 Molecules || +INITIALIZATION Cycle: 24250, 748 Adsorbate Molecules, Total Energy: -975905.89733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 748 Molecules || +INITIALIZATION Cycle: 24260, 746 Adsorbate Molecules, Total Energy: -958336.37428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 746 Molecules || +INITIALIZATION Cycle: 24270, 741 Adsorbate Molecules, Total Energy: -957335.32847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 741 Molecules || +INITIALIZATION Cycle: 24280, 745 Adsorbate Molecules, Total Energy: -956897.97649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 745 Molecules || +INITIALIZATION Cycle: 24290, 744 Adsorbate Molecules, Total Energy: -965915.50446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 744 Molecules || +INITIALIZATION Cycle: 24300, 747 Adsorbate Molecules, Total Energy: -984792.51192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 747 Molecules || +INITIALIZATION Cycle: 24310, 742 Adsorbate Molecules, Total Energy: -971773.80424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 742 Molecules || +INITIALIZATION Cycle: 24320, 743 Adsorbate Molecules, Total Energy: -971972.12807 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 743 Molecules || +INITIALIZATION Cycle: 24330, 752 Adsorbate Molecules, Total Energy: -994378.46938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 752 Molecules || +INITIALIZATION Cycle: 24340, 761 Adsorbate Molecules, Total Energy: -1010852.44428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +INITIALIZATION Cycle: 24350, 753 Adsorbate Molecules, Total Energy: -996702.80513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +INITIALIZATION Cycle: 24360, 751 Adsorbate Molecules, Total Energy: -987753.89017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +INITIALIZATION Cycle: 24370, 752 Adsorbate Molecules, Total Energy: -995827.31698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 752 Molecules || +INITIALIZATION Cycle: 24380, 756 Adsorbate Molecules, Total Energy: -1016831.95288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +INITIALIZATION Cycle: 24390, 759 Adsorbate Molecules, Total Energy: -1025342.46500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 759 Molecules || +INITIALIZATION Cycle: 24400, 756 Adsorbate Molecules, Total Energy: -1036785.36715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +INITIALIZATION Cycle: 24410, 756 Adsorbate Molecules, Total Energy: -1041641.16425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +INITIALIZATION Cycle: 24420, 751 Adsorbate Molecules, Total Energy: -1037593.74353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +INITIALIZATION Cycle: 24430, 749 Adsorbate Molecules, Total Energy: -1023240.67668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 749 Molecules || +INITIALIZATION Cycle: 24440, 749 Adsorbate Molecules, Total Energy: -1012377.97029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 749 Molecules || +INITIALIZATION Cycle: 24450, 753 Adsorbate Molecules, Total Energy: -1018295.93303 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +INITIALIZATION Cycle: 24460, 754 Adsorbate Molecules, Total Energy: -1022395.22689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 754 Molecules || +INITIALIZATION Cycle: 24470, 752 Adsorbate Molecules, Total Energy: -1018622.42729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 752 Molecules || +INITIALIZATION Cycle: 24480, 759 Adsorbate Molecules, Total Energy: -1029846.81332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 759 Molecules || +INITIALIZATION Cycle: 24490, 762 Adsorbate Molecules, Total Energy: -1030558.58149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 762 Molecules || +INITIALIZATION Cycle: 24500, 762 Adsorbate Molecules, Total Energy: -1036909.25453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 762 Molecules || +INITIALIZATION Cycle: 24510, 755 Adsorbate Molecules, Total Energy: -1027956.32325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +INITIALIZATION Cycle: 24520, 746 Adsorbate Molecules, Total Energy: -1011819.12669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 746 Molecules || +INITIALIZATION Cycle: 24530, 747 Adsorbate Molecules, Total Energy: -1012228.82048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 747 Molecules || +INITIALIZATION Cycle: 24540, 747 Adsorbate Molecules, Total Energy: -1000566.64093 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 747 Molecules || +INITIALIZATION Cycle: 24550, 742 Adsorbate Molecules, Total Energy: -985751.87245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 742 Molecules || +INITIALIZATION Cycle: 24560, 750 Adsorbate Molecules, Total Energy: -1004987.44333 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 750 Molecules || +INITIALIZATION Cycle: 24570, 743 Adsorbate Molecules, Total Energy: -995465.05642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 743 Molecules || +INITIALIZATION Cycle: 24580, 742 Adsorbate Molecules, Total Energy: -994180.23347 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 742 Molecules || +INITIALIZATION Cycle: 24590, 741 Adsorbate Molecules, Total Energy: -996296.47317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 741 Molecules || +INITIALIZATION Cycle: 24600, 749 Adsorbate Molecules, Total Energy: -1007140.99489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 749 Molecules || +INITIALIZATION Cycle: 24610, 753 Adsorbate Molecules, Total Energy: -1016963.24551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +INITIALIZATION Cycle: 24620, 750 Adsorbate Molecules, Total Energy: -1008348.18945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 750 Molecules || +INITIALIZATION Cycle: 24630, 753 Adsorbate Molecules, Total Energy: -1009547.53492 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +INITIALIZATION Cycle: 24640, 757 Adsorbate Molecules, Total Energy: -1025104.92597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +INITIALIZATION Cycle: 24650, 761 Adsorbate Molecules, Total Energy: -1030795.91717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +INITIALIZATION Cycle: 24660, 753 Adsorbate Molecules, Total Energy: -1010749.90725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +INITIALIZATION Cycle: 24670, 753 Adsorbate Molecules, Total Energy: -1002717.69322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +INITIALIZATION Cycle: 24680, 751 Adsorbate Molecules, Total Energy: -999952.25635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +INITIALIZATION Cycle: 24690, 751 Adsorbate Molecules, Total Energy: -997053.11582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +INITIALIZATION Cycle: 24700, 755 Adsorbate Molecules, Total Energy: -1008396.97542 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +INITIALIZATION Cycle: 24710, 752 Adsorbate Molecules, Total Energy: -1002933.41961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 752 Molecules || +INITIALIZATION Cycle: 24720, 750 Adsorbate Molecules, Total Energy: -991206.47201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 750 Molecules || +INITIALIZATION Cycle: 24730, 749 Adsorbate Molecules, Total Energy: -991677.33386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 749 Molecules || +INITIALIZATION Cycle: 24740, 756 Adsorbate Molecules, Total Energy: -991044.68675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +INITIALIZATION Cycle: 24750, 761 Adsorbate Molecules, Total Energy: -1012857.88066 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +INITIALIZATION Cycle: 24760, 760 Adsorbate Molecules, Total Energy: -1004421.05267 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 760 Molecules || +INITIALIZATION Cycle: 24770, 774 Adsorbate Molecules, Total Energy: -1030816.21656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +INITIALIZATION Cycle: 24780, 761 Adsorbate Molecules, Total Energy: -1005904.52699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +INITIALIZATION Cycle: 24790, 772 Adsorbate Molecules, Total Energy: -1043997.45671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +INITIALIZATION Cycle: 24800, 770 Adsorbate Molecules, Total Energy: -1050520.23128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 770 Molecules || +INITIALIZATION Cycle: 24810, 777 Adsorbate Molecules, Total Energy: -1046631.13247 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 777 Molecules || +INITIALIZATION Cycle: 24820, 770 Adsorbate Molecules, Total Energy: -1036782.74337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 770 Molecules || +INITIALIZATION Cycle: 24830, 758 Adsorbate Molecules, Total Energy: -1012842.71850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 758 Molecules || +INITIALIZATION Cycle: 24840, 763 Adsorbate Molecules, Total Energy: -1014170.56772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +INITIALIZATION Cycle: 24850, 763 Adsorbate Molecules, Total Energy: -1004747.77079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +INITIALIZATION Cycle: 24860, 757 Adsorbate Molecules, Total Energy: -989402.98642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +INITIALIZATION Cycle: 24870, 765 Adsorbate Molecules, Total Energy: -1023038.71315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +INITIALIZATION Cycle: 24880, 760 Adsorbate Molecules, Total Energy: -1006724.80877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 760 Molecules || +INITIALIZATION Cycle: 24890, 762 Adsorbate Molecules, Total Energy: -1011516.24191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 762 Molecules || +INITIALIZATION Cycle: 24900, 759 Adsorbate Molecules, Total Energy: -996900.19912 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 759 Molecules || +INITIALIZATION Cycle: 24910, 762 Adsorbate Molecules, Total Energy: -1001023.97190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 762 Molecules || +INITIALIZATION Cycle: 24920, 762 Adsorbate Molecules, Total Energy: -1011687.40346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 762 Molecules || +INITIALIZATION Cycle: 24930, 760 Adsorbate Molecules, Total Energy: -996970.28215 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 760 Molecules || +INITIALIZATION Cycle: 24940, 761 Adsorbate Molecules, Total Energy: -999967.48003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +INITIALIZATION Cycle: 24950, 765 Adsorbate Molecules, Total Energy: -999979.26307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +INITIALIZATION Cycle: 24960, 761 Adsorbate Molecules, Total Energy: -988278.49910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +INITIALIZATION Cycle: 24970, 759 Adsorbate Molecules, Total Energy: -981716.08203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 759 Molecules || +INITIALIZATION Cycle: 24980, 755 Adsorbate Molecules, Total Energy: -970178.55701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +INITIALIZATION Cycle: 24990, 751 Adsorbate Molecules, Total Energy: -955013.39714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 4735665 +Translation Accepted: 645286 +Max Translation: 0.3000854036, 0.3000854036, 0.3000854036 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 4739337 +Rotation Accepted: 2121359 +Max Rotation: 0.2440892012, 0.2440892012, 0.2440892012 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 4827174 +Reinsertion Accepted: 42307 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 0 +GIBBS VOLUME MOVE ACCEPTED: 0 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 3814936 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 164180 +====================================================================== +=====================VOLUME MOVE STATISTICS for BOX [0]===================== +VOLUME MOVE ATTEMPTS: 1943986 +VOLUME MOVE ACCEPTED: 962772 +VOLUME MOVE MAX CHANGE: 0.01366 +VOLUME MOVE TOOK : 2382.21704 [seconds] +====================================================================== +=============================== +== INITIALIZATION PHASE ENDS == +=============================== +================================== +== RUNNING EQUILIBRATION PHASE == +================================== +=============================== +== EQUILIBRATION PHASE ENDS == +=============================== +================================== +== RUNNING PRODUCTION PHASE == +================================== +PRODUCTION Cycle: 0, 750 Adsorbate Molecules, Total Energy: -952382.31140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 750 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 750, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10, 757 Adsorbate Molecules, Total Energy: -976708.71643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 757, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20, 756 Adsorbate Molecules, Total Energy: -977153.61714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 756, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 30, 751 Adsorbate Molecules, Total Energy: -957639.57317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 751, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 40, 756 Adsorbate Molecules, Total Energy: -973834.70639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 756, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 50, 761 Adsorbate Molecules, Total Energy: -991582.18630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 60, 771 Adsorbate Molecules, Total Energy: -1002152.11104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 771 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 771, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 70, 761 Adsorbate Molecules, Total Energy: -987384.92798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 80, 765 Adsorbate Molecules, Total Energy: -1003541.75595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 765, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 90, 771 Adsorbate Molecules, Total Energy: -1022937.99956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 771 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 771, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 100, 770 Adsorbate Molecules, Total Energy: -1021338.66371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 770 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 770, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 110, 770 Adsorbate Molecules, Total Energy: -1014716.67900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 770 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 770, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 120, 772 Adsorbate Molecules, Total Energy: -1027520.73701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 772, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 130, 774 Adsorbate Molecules, Total Energy: -1031580.45501 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 774, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 140, 779 Adsorbate Molecules, Total Energy: -1051809.30622 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 779 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 779, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 150, 772 Adsorbate Molecules, Total Energy: -1030651.09393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 772, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 160, 765 Adsorbate Molecules, Total Energy: -1027263.28715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 765, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 170, 768 Adsorbate Molecules, Total Energy: -1012672.82040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 768 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 768, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 180, 770 Adsorbate Molecules, Total Energy: -1011235.55074 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 770 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 770, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 190, 763 Adsorbate Molecules, Total Energy: -1008572.61676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 763, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 200, 763 Adsorbate Molecules, Total Energy: -1004963.95175 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 763, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 210, 766 Adsorbate Molecules, Total Energy: -1006956.48940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 766, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 220, 763 Adsorbate Molecules, Total Energy: -1007094.50645 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 763, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 230, 753 Adsorbate Molecules, Total Energy: -967681.95403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 753, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 240, 761 Adsorbate Molecules, Total Energy: -976704.78832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 250, 757 Adsorbate Molecules, Total Energy: -978407.32595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 757, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 260, 754 Adsorbate Molecules, Total Energy: -964325.40360 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 754 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 754, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 270, 755 Adsorbate Molecules, Total Energy: -965637.92797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 755, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 280, 755 Adsorbate Molecules, Total Energy: -984690.61458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 755, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 290, 755 Adsorbate Molecules, Total Energy: -986604.58450 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 755, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 300, 752 Adsorbate Molecules, Total Energy: -974003.24973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 752 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 752, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 310, 747 Adsorbate Molecules, Total Energy: -962077.43468 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 747 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 747, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 320, 758 Adsorbate Molecules, Total Energy: -985564.77650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 758 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 758, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 330, 753 Adsorbate Molecules, Total Energy: -980420.17909 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 753, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 340, 761 Adsorbate Molecules, Total Energy: -999962.79015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 350, 758 Adsorbate Molecules, Total Energy: -1001434.39201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 758 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 758, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 360, 760 Adsorbate Molecules, Total Energy: -1009718.74650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 760 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 760, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 370, 759 Adsorbate Molecules, Total Energy: -1009619.84672 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 759 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 759, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 380, 757 Adsorbate Molecules, Total Energy: -1015763.31054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 757, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 390, 757 Adsorbate Molecules, Total Energy: -1015892.93662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 757, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 400, 761 Adsorbate Molecules, Total Energy: -1024392.73746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 410, 761 Adsorbate Molecules, Total Energy: -1015295.41697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 420, 759 Adsorbate Molecules, Total Energy: -998132.26295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 759 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 759, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 430, 761 Adsorbate Molecules, Total Energy: -1002274.67190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 440, 770 Adsorbate Molecules, Total Energy: -1029442.75485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 770 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 770, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 450, 767 Adsorbate Molecules, Total Energy: -1030409.40177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 767 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 767, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 460, 766 Adsorbate Molecules, Total Energy: -1021291.48635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 766, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 470, 763 Adsorbate Molecules, Total Energy: -1017821.90627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 763, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 480, 765 Adsorbate Molecules, Total Energy: -1012385.44342 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 765, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 490, 755 Adsorbate Molecules, Total Energy: -993791.70436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 755, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 500, 747 Adsorbate Molecules, Total Energy: -977272.04501 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 747 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 747, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 510, 745 Adsorbate Molecules, Total Energy: -972899.20553 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 745 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 745, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 520, 751 Adsorbate Molecules, Total Energy: -978750.11012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 751, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 530, 761 Adsorbate Molecules, Total Energy: -991724.61008 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 540, 767 Adsorbate Molecules, Total Energy: -996726.04028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 767 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 767, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 550, 766 Adsorbate Molecules, Total Energy: -998523.25698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 766, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 560, 761 Adsorbate Molecules, Total Energy: -990480.23803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 570, 756 Adsorbate Molecules, Total Energy: -966575.86890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 756, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 580, 761 Adsorbate Molecules, Total Energy: -984235.24806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 590, 769 Adsorbate Molecules, Total Energy: -993346.86140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 769 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 769, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 600, 775 Adsorbate Molecules, Total Energy: -1015796.49807 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 775 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 775, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 610, 774 Adsorbate Molecules, Total Energy: -1017621.20009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 774, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 620, 776 Adsorbate Molecules, Total Energy: -1031821.82565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 776 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 776, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 630, 775 Adsorbate Molecules, Total Energy: -1028973.00501 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 775 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 775, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 640, 771 Adsorbate Molecules, Total Energy: -1015257.26518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 771 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 771, Molsize: 3 +Component 0, Molsize: 0 +Component 1, 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Molsize: 3 +PRODUCTION Cycle: 680, 767 Adsorbate Molecules, Total Energy: -1019545.35238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 767 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 767, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 690, 768 Adsorbate Molecules, Total Energy: -1022235.04254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 768 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 768, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 700, 768 Adsorbate Molecules, Total Energy: -1005051.34534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 768 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 768, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 710, 770 Adsorbate Molecules, Total Energy: -1017327.79042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 770 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 770, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 720, 766 Adsorbate Molecules, Total Energy: -997548.32192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 766, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 730, 785 Adsorbate Molecules, Total Energy: -1029036.74479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 785 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 785, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 740, 778 Adsorbate Molecules, Total Energy: -1011989.22556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 778 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 778, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 750, 776 Adsorbate Molecules, Total Energy: -1021863.38654 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 776 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 776, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 760, 780 Adsorbate Molecules, Total Energy: -1035856.68223 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 780 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 780, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 770, 772 Adsorbate Molecules, Total Energy: -1019256.14808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 772, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 780, 774 Adsorbate Molecules, Total Energy: -1026189.71411 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 774, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 790, 783 Adsorbate Molecules, Total Energy: -1039309.80835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 783 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 783, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 800, 784 Adsorbate Molecules, Total Energy: -1035958.14479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 784 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 784, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 810, 788 Adsorbate Molecules, Total Energy: -1039013.17428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 788 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 788, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 820, 782 Adsorbate Molecules, Total Energy: -1029988.45043 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 830, 787 Adsorbate Molecules, Total Energy: -1035610.07568 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 787, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 840, 782 Adsorbate Molecules, Total Energy: -1017605.59044 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 850, 783 Adsorbate Molecules, Total Energy: -1029559.96492 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 783 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 783, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 860, 782 Adsorbate Molecules, Total Energy: -1023931.27039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 870, 793 Adsorbate Molecules, Total Energy: -1058861.97222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 793 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 793, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 880, 791 Adsorbate Molecules, Total Energy: -1048822.30098 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 791 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 791, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 890, 794 Adsorbate Molecules, Total Energy: -1057328.75190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 794 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 794, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 900, 790 Adsorbate Molecules, Total Energy: -1054185.65666 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 790 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 790, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 910, 795 Adsorbate Molecules, Total Energy: -1052015.09849 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 795 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 795, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 920, 797 Adsorbate Molecules, Total Energy: -1059767.15885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 797, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 930, 788 Adsorbate Molecules, Total Energy: -1036570.31331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 788 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 788, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 940, 782 Adsorbate Molecules, Total Energy: -1020390.81725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 950, 783 Adsorbate Molecules, Total Energy: -1031897.74262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 783 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 783, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 960, 782 Adsorbate Molecules, Total Energy: -1030793.96742 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 970, 784 Adsorbate Molecules, Total Energy: -1022700.99252 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 784 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 784, Molsize: 3 +Component 0, Molsize: 0 +Component 1, 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Molsize: 3 +PRODUCTION Cycle: 1010, 776 Adsorbate Molecules, Total Energy: -987399.59556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 776 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 776, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1020, 770 Adsorbate Molecules, Total Energy: -983806.77820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 770 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 770, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1030, 773 Adsorbate Molecules, Total Energy: -994912.01509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 773 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 773, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1040, 777 Adsorbate Molecules, Total Energy: -1004946.37988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 777 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 777, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1050, 785 Adsorbate Molecules, Total Energy: -1013247.70811 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 785 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 785, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1060, 789 Adsorbate Molecules, Total Energy: -1026615.96663 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 789 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 789, Molsize: 3 +Component 0, Molsize: 0 +Component 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|| +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 789, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2000, 777 Adsorbate Molecules, Total Energy: -1008850.19620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 777 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 777, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2010, 783 Adsorbate Molecules, Total Energy: -1023162.23894 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 783 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 783, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2020, 786 Adsorbate Molecules, Total Energy: -1036150.32541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 786 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785 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 785, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2060, 788 Adsorbate Molecules, Total Energy: -1025872.23024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 788 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 788, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2070, 787 Adsorbate Molecules, Total Energy: -1019463.93378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 787, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2080, 788 Adsorbate Molecules, Total Energy: -1026023.03686 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 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Component 1 [CO2], 789 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 789, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2150, 787 Adsorbate Molecules, Total Energy: -1010863.89626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 787, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2160, 794 Adsorbate Molecules, Total Energy: -1024092.40322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 794 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 794, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2170, 791 Adsorbate Molecules, Total Energy: -1010981.97687 || Component 0 [Empty-Box.cif], 1 Molecules 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-1084418.62382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 817, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2390, 813 Adsorbate Molecules, Total Energy: -1076766.58160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 813, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2400, 813 Adsorbate Molecules, Total Energy: -1068899.53037 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 813, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2410, 816 Adsorbate Molecules, Total 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Adsorbate Molecules, Total Energy: -1035728.05132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 789 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 789, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2510, 782 Adsorbate Molecules, Total Energy: -1019795.33737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2520, 782 Adsorbate Molecules, Total Energy: -1005960.14654 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2530, 776 Adsorbate Molecules, Total Energy: -993602.93170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 776 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 776, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2540, 782 Adsorbate Molecules, Total Energy: -1006606.52936 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2550, 768 Adsorbate Molecules, Total Energy: -986645.31707 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 768 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 768, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2560, 779 Adsorbate Molecules, Total Energy: -1004431.57843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 779 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 779, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2570, 785 Adsorbate Molecules, Total Energy: -1020849.97161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 785 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 785, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2580, 780 Adsorbate Molecules, Total Energy: -1015399.86197 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 780 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 780, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 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3 +PRODUCTION Cycle: 2710, 785 Adsorbate Molecules, Total Energy: -1031832.07619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 785 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 785, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2720, 789 Adsorbate Molecules, Total Energy: -1034850.99923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 789 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 789, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2730, 789 Adsorbate Molecules, Total Energy: -1016950.13698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 789 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 789, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2740, 782 Adsorbate Molecules, Total Energy: -1010111.96961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2750, 787 Adsorbate Molecules, Total Energy: -1033986.17629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 787, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2760, 789 Adsorbate Molecules, Total Energy: -1042035.12332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 789 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 789, Molsize: 3 +Component 0, Molsize: 0 +Component 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0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2830, 772 Adsorbate Molecules, Total Energy: -1012640.39421 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 772, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2840, 774 Adsorbate Molecules, Total Energy: -1017278.23322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 774, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2850, 767 Adsorbate Molecules, Total Energy: -1008461.29331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 767 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 767, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2860, 778 Adsorbate Molecules, Total Energy: -1012014.50737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 778 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 778, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2870, 784 Adsorbate Molecules, Total Energy: -1021599.22100 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 784 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 784, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2880, 787 Adsorbate Molecules, Total Energy: -1040073.11316 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 787, Molsize: 3 +Component 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Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3010, 765 Adsorbate Molecules, Total Energy: -993993.74038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 765, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3020, 756 Adsorbate Molecules, Total Energy: -976463.22797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 756, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3030, 755 Adsorbate Molecules, Total Energy: -982401.77615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 755, 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791 Adsorbate Molecules, Total Energy: -1025121.69849 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 791 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 791, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4150, 774 Adsorbate Molecules, Total Energy: -987488.17202 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 774, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4160, 789 Adsorbate Molecules, Total Energy: -1020322.81409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 789 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 789, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4170, 788 Adsorbate Molecules, Total Energy: -1005137.69678 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 788 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 788, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4180, 795 Adsorbate Molecules, Total Energy: -1023792.29046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 795 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 795, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4190, 782 Adsorbate Molecules, Total Energy: -1002090.30596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 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3 +PRODUCTION Cycle: 4290, 782 Adsorbate Molecules, Total Energy: -1035169.58503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 782 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 782, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4300, 781 Adsorbate Molecules, Total Energy: -1027220.47440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 781 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 781, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4310, 785 Adsorbate Molecules, Total Energy: -1025021.34895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 785 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 785, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4320, 793 Adsorbate Molecules, Total Energy: -1053177.35696 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 793 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 793, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4330, 786 Adsorbate Molecules, Total Energy: -1032369.30840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 786 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 786, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4340, 785 Adsorbate Molecules, Total Energy: -1037568.83359 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 785 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 785, Molsize: 3 +Component 0, Molsize: 0 +Component 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3 +PRODUCTION Cycle: 5780, 810 Adsorbate Molecules, Total Energy: -1090721.55152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 810, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5790, 812 Adsorbate Molecules, Total Energy: -1085066.17865 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 812, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5800, 811 Adsorbate Molecules, Total Energy: -1083641.27523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 811, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5810, 811 Adsorbate Molecules, Total Energy: -1073154.08308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 811, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5820, 803 Adsorbate Molecules, Total Energy: -1052728.65734 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 803, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5830, 800 Adsorbate Molecules, Total Energy: -1049468.67060 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 800, Molsize: 3 +Component 0, Molsize: 0 +Component 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0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5900, 809 Adsorbate Molecules, Total Energy: -1076736.57645 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 809, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5910, 811 Adsorbate Molecules, Total Energy: -1081461.79658 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 811, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5920, 807 Adsorbate Molecules, Total Energy: -1080225.23652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 807, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5930, 808 Adsorbate Molecules, Total Energy: -1072900.34579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 808, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5940, 807 Adsorbate Molecules, Total Energy: -1078534.89476 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 807, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5950, 809 Adsorbate Molecules, Total Energy: -1082472.73156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 809, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5960, 822 Adsorbate Molecules, Total Energy: -1119449.04409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 822, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5970, 816 Adsorbate Molecules, Total Energy: -1102372.07262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 816, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5980, 816 Adsorbate Molecules, Total Energy: -1094820.05018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 816, Molsize: 3 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NumMol: 819, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6110, 817 Adsorbate Molecules, Total Energy: -1076121.25340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 817, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6120, 815 Adsorbate Molecules, Total Energy: -1067962.45858 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 815, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6130, 820 Adsorbate Molecules, Total Energy: -1071831.95803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 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1 [CO2], 802 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 802, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8230, 794 Adsorbate Molecules, Total Energy: -1036266.30769 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 794 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 794, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8240, 791 Adsorbate Molecules, Total Energy: -1028335.82845 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 791 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 791, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8250, 794 Adsorbate Molecules, Total Energy: -1035661.24845 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 794 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 794, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8260, 791 Adsorbate Molecules, Total Energy: -1035383.14690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 791 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 791, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8270, 790 Adsorbate Molecules, Total Energy: -1028781.97781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 790 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 790, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8280, 791 Adsorbate Molecules, Total Energy: -1026092.34576 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 791 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 791, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8290, 784 Adsorbate Molecules, Total Energy: -1012806.75898 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 784 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 784, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8300, 781 Adsorbate Molecules, Total Energy: -1006166.76988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 781 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 781, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8310, 790 Adsorbate Molecules, Total Energy: -1028315.69088 || Component 0 [Empty-Box.cif], 1 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1 Molecules || Component 1 [CO2], 796 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 796, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8350, 787 Adsorbate Molecules, Total Energy: -1030929.06024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 787 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 787, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8360, 786 Adsorbate Molecules, Total Energy: -1025317.50578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 786 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 786, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8370, 782 Adsorbate Molecules, Total Energy: -1022060.83775 || Component 0 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|| Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 780 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 780, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8470, 780 Adsorbate Molecules, Total Energy: -1026781.65459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 780 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 780, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8480, 771 Adsorbate Molecules, Total Energy: -1008652.20970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 771 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 771, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8490, 766 Adsorbate Molecules, Total Energy: -1010928.14132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 766, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8500, 768 Adsorbate Molecules, Total Energy: -1017496.52559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 768 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 768, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8510, 764 Adsorbate Molecules, Total Energy: -1007090.13585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 764 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 764, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8520, 765 Adsorbate Molecules, Total 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Molecules, Total Energy: -1020058.95432 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 777 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 777, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8590, 766 Adsorbate Molecules, Total Energy: -999807.08759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 766, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8600, 758 Adsorbate Molecules, Total Energy: -993664.39941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 758 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 758, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8610, 760 Adsorbate Molecules, Total Energy: -994885.92753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 760 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 760, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8620, 754 Adsorbate Molecules, Total Energy: -976438.11934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 754 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 754, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8630, 754 Adsorbate Molecules, Total Energy: -982933.36009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 754 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 754, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8640, 755 Adsorbate Molecules, Total Energy: -989912.64393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 755, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8650, 760 Adsorbate Molecules, Total Energy: -990237.64029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 760 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 760, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8660, 761 Adsorbate Molecules, Total Energy: -991919.42111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8670, 754 Adsorbate Molecules, Total Energy: -980130.89651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 754 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 754, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8680, 754 Adsorbate Molecules, Total Energy: -979126.94731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 754 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 754, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8690, 763 Adsorbate Molecules, Total Energy: -999749.18769 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 763, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8700, 758 Adsorbate Molecules, Total Energy: -985996.29265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 758 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 758, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8710, 766 Adsorbate Molecules, Total Energy: -1009238.93597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 766, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8720, 763 Adsorbate Molecules, Total Energy: -1003682.60064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 763, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8730, 756 Adsorbate Molecules, Total Energy: -988342.58577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 756, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8740, 746 Adsorbate Molecules, Total Energy: -954326.43055 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 746 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 746, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8750, 747 Adsorbate Molecules, Total Energy: -961893.90560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 747 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 747, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8760, 746 Adsorbate Molecules, Total Energy: -970953.06884 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 746 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 746, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8770, 744 Adsorbate Molecules, Total Energy: -964473.12313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 744 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 744, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8780, 740 Adsorbate Molecules, Total Energy: -949389.37060 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 740 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 740, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8790, 745 Adsorbate Molecules, Total Energy: -956923.21331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 745 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 745, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8800, 748 Adsorbate Molecules, Total Energy: -961887.01480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 748 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 748, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8810, 748 Adsorbate Molecules, Total Energy: -964302.42425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 748 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 748, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8820, 756 Adsorbate Molecules, Total Energy: -984928.54560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 756, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8830, 745 Adsorbate Molecules, Total Energy: -961623.48920 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 745 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 745, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8840, 744 Adsorbate Molecules, Total Energy: -962011.78642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 744 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 744, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8850, 743 Adsorbate Molecules, Total Energy: -971838.63231 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 743 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 743, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8860, 746 Adsorbate Molecules, Total Energy: -969692.32444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 746 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 746, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8870, 741 Adsorbate Molecules, Total Energy: -969227.75823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 741 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 741, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8880, 746 Adsorbate Molecules, Total Energy: -964302.90305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 746 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 746, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8890, 743 Adsorbate Molecules, Total Energy: -952823.88271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 743 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 743, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8900, 743 Adsorbate Molecules, Total Energy: -934608.86246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 743 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 743, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8910, 742 Adsorbate Molecules, Total Energy: -940125.38291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 742 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 742, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8920, 735 Adsorbate Molecules, Total Energy: -938197.62933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 735 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 735, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8930, 751 Adsorbate Molecules, Total Energy: -982213.06671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 751, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8940, 756 Adsorbate Molecules, Total Energy: -989591.33781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 756, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8950, 751 Adsorbate Molecules, Total Energy: -982677.08260 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 751, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8960, 743 Adsorbate Molecules, Total Energy: -969988.17558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 743 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 743, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8970, 741 Adsorbate Molecules, Total Energy: -964835.98004 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 741 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 741, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8980, 739 Adsorbate Molecules, Total Energy: -959416.26194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 739 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 739, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8990, 736 Adsorbate Molecules, Total Energy: -953318.29727 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 736 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 736, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9000, 736 Adsorbate Molecules, Total Energy: -952207.64697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 736 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 736, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9010, 739 Adsorbate Molecules, Total Energy: -956664.91721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 739 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 739, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9020, 742 Adsorbate Molecules, Total Energy: -964998.89574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 742 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 742, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9030, 738 Adsorbate Molecules, Total Energy: -958989.21584 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 738 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 738, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9040, 742 Adsorbate Molecules, Total Energy: -966277.85003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 742 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 742, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9050, 737 Adsorbate Molecules, Total Energy: -962922.93378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 737 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 737, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9060, 738 Adsorbate Molecules, Total Energy: -971616.33458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 738 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 738, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9070, 733 Adsorbate Molecules, Total Energy: -962109.17567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 733 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 733, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9080, 732 Adsorbate Molecules, Total Energy: -953568.11984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 732 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 732, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9090, 731 Adsorbate Molecules, Total Energy: -973400.20427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 731 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 731, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9100, 730 Adsorbate Molecules, Total Energy: -966203.78922 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 730 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 730, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9110, 725 Adsorbate Molecules, Total Energy: -952368.73485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 725 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 725, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9120, 732 Adsorbate Molecules, Total Energy: -959064.05134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 732 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 732, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9130, 731 Adsorbate Molecules, Total Energy: -952120.60593 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 731 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 731, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9140, 735 Adsorbate Molecules, Total Energy: -966221.83479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 735 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 735, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9150, 736 Adsorbate Molecules, Total Energy: -971361.19761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 736 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 736, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9160, 729 Adsorbate Molecules, Total Energy: -957659.78944 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 729 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 729, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9170, 735 Adsorbate Molecules, Total Energy: -980021.14682 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 735 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 735, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9180, 739 Adsorbate Molecules, Total Energy: -979743.66045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 739 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 739, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9190, 726 Adsorbate Molecules, Total Energy: -945774.41163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 726 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 726, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9200, 726 Adsorbate Molecules, Total Energy: -946157.72306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 726 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 726, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9210, 731 Adsorbate Molecules, Total Energy: -959901.59820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 731 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 731, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9220, 736 Adsorbate Molecules, Total Energy: -966697.09925 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 736 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 736, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9230, 725 Adsorbate Molecules, Total Energy: -954126.65881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 725 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 725, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9240, 739 Adsorbate Molecules, Total Energy: -994576.66351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 739 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 739, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9250, 724 Adsorbate Molecules, Total Energy: -967925.91205 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 724 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 724, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9260, 727 Adsorbate Molecules, Total Energy: -960172.50351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 727 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 727, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9270, 726 Adsorbate Molecules, Total Energy: -965078.00504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 726 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 726, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9280, 723 Adsorbate Molecules, Total Energy: -962962.61968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 723 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 723, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9290, 716 Adsorbate Molecules, Total Energy: -951669.69581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 716 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 716, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9300, 717 Adsorbate Molecules, Total Energy: -949747.95350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 717 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 717, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9310, 709 Adsorbate Molecules, Total Energy: -924798.85437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 709 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 709, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9320, 718 Adsorbate Molecules, Total Energy: -932554.40657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 718 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 718, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9330, 714 Adsorbate Molecules, Total Energy: -917736.23483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 714 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 714, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9340, 718 Adsorbate Molecules, Total Energy: -929284.34460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 718 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 718, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9350, 721 Adsorbate Molecules, Total Energy: -934698.50695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 721 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 721, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9360, 714 Adsorbate Molecules, Total Energy: -915520.63391 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 714 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 714, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9370, 719 Adsorbate Molecules, Total Energy: -923499.18772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 719 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 719, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9380, 713 Adsorbate Molecules, Total Energy: -925162.07091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 713 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 713, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9390, 721 Adsorbate Molecules, Total Energy: -959623.79890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 721 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 721, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9400, 716 Adsorbate Molecules, Total Energy: -944825.23884 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 716 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 716, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9410, 719 Adsorbate Molecules, Total Energy: -958291.65117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 719 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 719, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9420, 714 Adsorbate Molecules, Total Energy: -947383.58578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 714 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 714, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9430, 713 Adsorbate Molecules, Total Energy: -943962.93345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 713 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 713, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9440, 703 Adsorbate Molecules, Total Energy: -937890.82478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 703 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 703, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9450, 706 Adsorbate Molecules, Total Energy: -926829.23211 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 706 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 706, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9460, 700 Adsorbate Molecules, Total Energy: -916466.70083 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 700 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 700, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9470, 702 Adsorbate Molecules, Total Energy: -923924.57575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 702 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 702, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9480, 707 Adsorbate Molecules, Total Energy: -933488.24955 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 707 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 707, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9490, 704 Adsorbate Molecules, Total Energy: -918536.97461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 704 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 704, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9500, 700 Adsorbate Molecules, Total Energy: -927544.28594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 700 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 700, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9510, 700 Adsorbate Molecules, Total Energy: -912209.05583 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 700 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 700, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9520, 688 Adsorbate Molecules, Total Energy: -892951.64191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 688 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 688, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9530, 691 Adsorbate Molecules, Total Energy: -906774.25913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 691 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 691, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9540, 678 Adsorbate Molecules, Total Energy: -869136.93147 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 678 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 678, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9550, 673 Adsorbate Molecules, Total Energy: -864063.92704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 673 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 673, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9560, 673 Adsorbate Molecules, Total Energy: -866143.02950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 673 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 673, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9570, 677 Adsorbate Molecules, Total Energy: -882553.64574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 677 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 677, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9580, 666 Adsorbate Molecules, Total Energy: -865372.55892 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 666 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 666, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9590, 677 Adsorbate Molecules, Total Energy: -896744.80100 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 677 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 677, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9600, 672 Adsorbate Molecules, Total Energy: -887817.95143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 672 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 672, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9610, 668 Adsorbate Molecules, Total Energy: -889909.03731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 668 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 668, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9620, 679 Adsorbate Molecules, Total Energy: -914194.92111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 679 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 679, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9630, 680 Adsorbate Molecules, Total Energy: -909994.49797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 680 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 680, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9640, 685 Adsorbate Molecules, Total Energy: -914610.52483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 685 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 685, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9650, 686 Adsorbate Molecules, Total Energy: -914389.81950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 686 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 686, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9660, 679 Adsorbate Molecules, Total Energy: -909111.68069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 679 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 679, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9670, 672 Adsorbate Molecules, Total Energy: -886419.57444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 672 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 672, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9680, 674 Adsorbate Molecules, Total Energy: -898941.58420 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 674 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 674, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9690, 684 Adsorbate Molecules, Total Energy: -903813.91592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 684 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 684, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9700, 680 Adsorbate Molecules, Total Energy: -893926.36052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 680 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 680, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9710, 675 Adsorbate Molecules, Total Energy: -897111.19463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 675 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 675, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9720, 671 Adsorbate Molecules, Total Energy: -882861.03502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 671 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 671, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9730, 673 Adsorbate Molecules, Total Energy: -884913.42316 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 673 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 673, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9740, 677 Adsorbate Molecules, Total Energy: -903804.14646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 677 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 677, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9750, 672 Adsorbate Molecules, Total Energy: -893609.46130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 672 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 672, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9760, 663 Adsorbate Molecules, Total Energy: -876479.76069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 663 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 663, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9770, 674 Adsorbate Molecules, Total Energy: -897782.51273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 674 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 674, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9780, 666 Adsorbate Molecules, Total Energy: -888247.81660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 666 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 666, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9790, 662 Adsorbate Molecules, Total Energy: -881687.71270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 662 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 662, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9800, 670 Adsorbate Molecules, Total Energy: -895853.50307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 670 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 670, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9810, 667 Adsorbate Molecules, Total Energy: -892465.55668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 667 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 667, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9820, 669 Adsorbate Molecules, Total Energy: -889890.02656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 669 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 669, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9830, 667 Adsorbate Molecules, Total Energy: -882284.92835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 667 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 667, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9840, 667 Adsorbate Molecules, Total Energy: -883628.47086 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 667 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 667, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9850, 664 Adsorbate Molecules, Total Energy: -883891.13814 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 664 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 664, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9860, 667 Adsorbate Molecules, Total Energy: -890187.69078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 667 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 667, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9870, 665 Adsorbate Molecules, Total Energy: -882219.01075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 665 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 665, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9880, 669 Adsorbate Molecules, Total Energy: -885629.18299 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 669 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 669, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9890, 678 Adsorbate Molecules, Total Energy: -896311.29276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 678 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 678, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9900, 679 Adsorbate Molecules, Total Energy: -892799.13183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 679 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 679, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9910, 673 Adsorbate Molecules, Total Energy: -885219.61062 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 673 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 673, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9920, 669 Adsorbate Molecules, Total Energy: -891998.06548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 669 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 669, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9930, 678 Adsorbate Molecules, Total Energy: -897129.06095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 678 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 678, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9940, 681 Adsorbate Molecules, Total Energy: -904603.73244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 681 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 681, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9950, 678 Adsorbate Molecules, Total Energy: -896390.63765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 678 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 678, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9960, 682 Adsorbate Molecules, Total Energy: -902140.11253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 682 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 682, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9970, 681 Adsorbate Molecules, Total Energy: -902829.03908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 681 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 681, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9980, 686 Adsorbate Molecules, Total Energy: -909963.08263 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 686 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 686, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9990, 684 Adsorbate Molecules, Total Energy: -904135.21293 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 684 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 684, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10000, 676 Adsorbate Molecules, Total Energy: -891561.62461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 676 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 676, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10010, 680 Adsorbate Molecules, Total Energy: -896186.63339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 680 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 680, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10020, 675 Adsorbate Molecules, Total Energy: -897666.15977 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 675 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 675, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10030, 675 Adsorbate Molecules, Total Energy: -895494.84065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 675 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 675, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10040, 685 Adsorbate Molecules, Total Energy: -903844.62043 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 685 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 685, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10050, 688 Adsorbate Molecules, Total Energy: -919890.87752 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 688 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 688, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10060, 682 Adsorbate Molecules, Total Energy: -901682.53677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 682 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 682, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10070, 680 Adsorbate Molecules, Total Energy: -908472.73127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 680 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 680, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 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Adsorbate Molecules, Total Energy: -760633.47742 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 595 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 595, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14500, 598 Adsorbate Molecules, Total Energy: -773601.39239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 598 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 598, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14510, 609 Adsorbate Molecules, Total Energy: -799986.83440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 609 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 609, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14520, 608 Adsorbate Molecules, Total Energy: -797596.66655 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 608 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 608, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14530, 607 Adsorbate Molecules, Total Energy: -803419.40938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 607 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 607, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14540, 604 Adsorbate Molecules, Total Energy: -793374.33444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 604 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 604, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 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3 +PRODUCTION Cycle: 14640, 604 Adsorbate Molecules, Total Energy: -799287.12689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 604 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 604, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14650, 606 Adsorbate Molecules, Total Energy: -800016.25197 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 606 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 606, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14660, 611 Adsorbate Molecules, Total Energy: -817945.31114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 611 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 611, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14670, 618 Adsorbate Molecules, Total Energy: -834606.14831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 618 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 618, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14680, 626 Adsorbate Molecules, Total Energy: -851369.17041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 626 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 626, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14690, 620 Adsorbate Molecules, Total Energy: -833216.42064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 620 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 620, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14700, 622 Adsorbate Molecules, Total Energy: -833191.02235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 622 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 622, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14710, 615 Adsorbate Molecules, Total Energy: -827297.83415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 615 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 615, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14720, 614 Adsorbate Molecules, Total Energy: -821373.81681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 614 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 614, Molsize: 3 +Component 0, Molsize: 0 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Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14790, 603 Adsorbate Molecules, Total Energy: -794131.76917 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 603 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 603, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14800, 620 Adsorbate Molecules, Total Energy: -830768.98939 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 620 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 620, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14810, 612 Adsorbate Molecules, Total Energy: -816947.25181 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 612 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 612, Molsize: 3 +Component 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Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14910, 633 Adsorbate Molecules, Total Energy: -845541.19863 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 633 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 633, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14920, 638 Adsorbate Molecules, Total Energy: -847256.38415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 638 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 638, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14930, 631 Adsorbate Molecules, Total Energy: -836333.03536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 631 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 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|| Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 691 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 691, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17330, 702 Adsorbate Molecules, Total Energy: -945533.09137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 702 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 702, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17340, 691 Adsorbate Molecules, Total Energy: -924477.10455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 691 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 691, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17350, 693 Adsorbate Molecules, Total Energy: -934508.99531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 693 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 693, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17360, 686 Adsorbate Molecules, Total Energy: -906136.07794 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 686 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 686, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17370, 687 Adsorbate Molecules, Total Energy: -900006.08249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 687 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 687, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17380, 688 Adsorbate Molecules, Total Energy: -901412.74410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 688 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 688, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17390, 693 Adsorbate Molecules, Total Energy: -913942.19579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 693 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 693, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17400, 698 Adsorbate Molecules, Total Energy: -925417.57695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 698 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 698, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17410, 696 Adsorbate Molecules, Total Energy: -903592.11179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 696 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 696, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17420, 697 Adsorbate Molecules, Total Energy: -925554.07568 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 697 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 697, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17430, 703 Adsorbate Molecules, Total Energy: -931632.74850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 703 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 703, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17440, 705 Adsorbate 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Adsorbate Molecules, Total Energy: -967512.41887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 711 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 711, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17480, 706 Adsorbate Molecules, Total Energy: -957919.25891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 706 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 706, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17490, 706 Adsorbate Molecules, Total Energy: -959062.16927 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 706 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 706, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17500, 702 Adsorbate Molecules, Total Energy: -953183.98843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 702 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 702, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17510, 696 Adsorbate Molecules, Total Energy: -936861.12123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 696 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 696, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17520, 699 Adsorbate Molecules, Total Energy: -938836.62168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 699 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 699, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 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Total Energy: -932286.79000 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 724 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 724, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18910, 729 Adsorbate Molecules, Total Energy: -953000.89983 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 729 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 729, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18920, 731 Adsorbate Molecules, Total Energy: -958260.51123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 731 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 731, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18930, 713 Adsorbate 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Adsorbate Molecules, Total Energy: -934169.42052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 721 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 721, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18970, 728 Adsorbate Molecules, Total Energy: -954188.92184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 728 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 728, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18980, 717 Adsorbate Molecules, Total Energy: -935578.08324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 717 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 717, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18990, 714 Adsorbate Molecules, Total Energy: -929313.22495 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 714 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 714, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19000, 723 Adsorbate Molecules, Total Energy: -953150.83004 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 723 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 723, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19010, 719 Adsorbate Molecules, Total Energy: -937710.38877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 719 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 719, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 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3 +PRODUCTION Cycle: 19110, 737 Adsorbate Molecules, Total Energy: -973211.74024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 737 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 737, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19120, 731 Adsorbate Molecules, Total Energy: -974776.91997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 731 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 731, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19130, 727 Adsorbate Molecules, Total Energy: -962047.07997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 727 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 727, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19140, 728 Adsorbate Molecules, Total Energy: -954671.06521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 728 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 728, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19150, 726 Adsorbate Molecules, Total Energy: -963949.63012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 726 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 726, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19160, 726 Adsorbate Molecules, Total Energy: -966316.22506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 726 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 726, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19170, 718 Adsorbate Molecules, Total Energy: -949608.01569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 718 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 718, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19180, 719 Adsorbate Molecules, Total Energy: -947008.41169 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 719 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 719, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19190, 713 Adsorbate Molecules, Total Energy: -938575.34686 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 713 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 713, Molsize: 3 +Component 0, Molsize: 0 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0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19230, 737 Adsorbate Molecules, Total Energy: -988339.25228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 737 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 737, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19240, 724 Adsorbate Molecules, Total Energy: -968569.84517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 724 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 724, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19250, 723 Adsorbate Molecules, Total Energy: -971562.73519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 723 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 723, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19260, 714 Adsorbate Molecules, Total Energy: -943840.53145 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 714 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 714, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19270, 722 Adsorbate Molecules, Total Energy: -957313.55594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 722 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 722, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19280, 725 Adsorbate Molecules, Total Energy: -955744.53910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 725 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 725, Molsize: 3 +Component 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Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19380, 733 Adsorbate Molecules, Total Energy: -956753.24275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 733 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 733, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19390, 736 Adsorbate Molecules, Total Energy: -972252.04399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 736 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 736, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19400, 734 Adsorbate Molecules, Total Energy: -961146.34629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 734 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 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1 Molecules || Component 1 [CO2], 743 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 743, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20160, 747 Adsorbate Molecules, Total Energy: -980303.50853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 747 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 747, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20170, 744 Adsorbate Molecules, Total Energy: -975761.79223 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 744 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 744, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20180, 733 Adsorbate Molecules, Total Energy: -952745.60068 || Component 0 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Total Energy: -1010968.30190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 758 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 758, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20370, 762 Adsorbate Molecules, Total Energy: -1021907.09777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 762 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 762, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20380, 765 Adsorbate Molecules, Total Energy: -1030167.14613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 765, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20390, 764 Adsorbate 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747 Adsorbate Molecules, Total Energy: -984397.05216 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 747 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 747, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20460, 743 Adsorbate Molecules, Total Energy: -979516.57403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 743 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 743, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20470, 741 Adsorbate Molecules, Total Energy: -961829.67985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 741 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 741, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 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Molsize: 3 +PRODUCTION Cycle: 20570, 751 Adsorbate Molecules, Total Energy: -990576.43299 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 751, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20580, 758 Adsorbate Molecules, Total Energy: -1005205.04150 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 758 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 758, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20590, 753 Adsorbate Molecules, Total Energy: -995593.32819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 753 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 753, Molsize: 3 +Component 0, Molsize: 0 +Component 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3 +PRODUCTION Cycle: 22030, 763 Adsorbate Molecules, Total Energy: -998314.72136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 763 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 763, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22040, 767 Adsorbate Molecules, Total Energy: -1004487.33904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 767 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 767, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22050, 756 Adsorbate Molecules, Total Energy: -981188.08136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 756, Molsize: 3 +Component 0, Molsize: 0 +Component 1, 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0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22150, 749 Adsorbate Molecules, Total Energy: -974169.91728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 749 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 749, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22160, 738 Adsorbate Molecules, Total Energy: -955534.25223 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 738 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 738, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22170, 737 Adsorbate Molecules, Total Energy: -965254.60725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 737 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 737, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22180, 735 Adsorbate Molecules, Total Energy: -964526.36400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 735 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 735, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22190, 721 Adsorbate Molecules, Total Energy: -943146.31737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 721 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 721, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22200, 727 Adsorbate Molecules, Total Energy: -947240.40254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 727 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 727, Molsize: 3 +Component 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Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 772, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24150, 779 Adsorbate Molecules, Total Energy: -1031233.29732 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 779 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 779, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24160, 759 Adsorbate Molecules, Total Energy: -975509.04684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 759 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 759, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24170, 755 Adsorbate Molecules, Total Energy: -970135.79905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 755, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24180, 759 Adsorbate Molecules, Total Energy: -991741.77301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 759 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 759, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24190, 757 Adsorbate Molecules, Total Energy: -975971.37269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 757, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24200, 757 Adsorbate Molecules, Total Energy: -966664.97735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 757, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24210, 762 Adsorbate Molecules, Total Energy: -983368.60739 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 762 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 762, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24220, 746 Adsorbate Molecules, Total Energy: -952966.27169 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 746 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 746, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24230, 749 Adsorbate Molecules, Total 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Total Energy: -971404.38320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 758 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 758, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24270, 744 Adsorbate Molecules, Total Energy: -947291.60032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 744 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 744, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24280, 748 Adsorbate Molecules, Total Energy: -963736.25554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 748 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 748, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24290, 741 Adsorbate Molecules, Total Energy: -958884.19916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 741 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 741, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24300, 747 Adsorbate Molecules, Total Energy: -965347.02863 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 747 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 747, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24310, 751 Adsorbate Molecules, Total Energy: -975058.72816 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 751 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 751, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24320, 745 Adsorbate Molecules, Total Energy: -976220.53321 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 745 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 745, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24330, 742 Adsorbate Molecules, Total Energy: -969763.19124 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 742 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 742, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24340, 735 Adsorbate Molecules, Total Energy: -942290.04468 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 735 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 735, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24350, 744 Adsorbate Molecules, Total Energy: -961980.22513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 744 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 744, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24360, 737 Adsorbate Molecules, Total Energy: -950079.28358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 737 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 737, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24370, 741 Adsorbate Molecules, Total Energy: -950868.41288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 741 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 741, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 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3 +PRODUCTION Cycle: 24470, 748 Adsorbate Molecules, Total Energy: -939437.04981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 748 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 748, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24480, 748 Adsorbate Molecules, Total Energy: -935154.35414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 748 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 748, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24490, 761 Adsorbate Molecules, Total Energy: -961231.82288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24500, 755 Adsorbate Molecules, Total Energy: -965444.91650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 755 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 755, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24510, 750 Adsorbate Molecules, Total Energy: -961563.84497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 750 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 750, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24520, 743 Adsorbate Molecules, Total Energy: -955398.92781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 743 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 743, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24530, 746 Adsorbate Molecules, Total Energy: -948661.63493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 746 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 746, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24540, 741 Adsorbate Molecules, Total Energy: -936598.12538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 741 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 741, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24550, 746 Adsorbate Molecules, Total Energy: -950176.32791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 746 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 746, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24560, 757 Adsorbate Molecules, Total Energy: -970182.92969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 757 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 757, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24570, 761 Adsorbate Molecules, Total Energy: -984233.16970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 761 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 761, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24580, 758 Adsorbate Molecules, Total Energy: -994776.80956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 758 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 758, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24590, 767 Adsorbate Molecules, Total Energy: -1004251.52281 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 767 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 767, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24600, 766 Adsorbate Molecules, Total Energy: -995216.74555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 766 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 766, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24610, 764 Adsorbate Molecules, Total Energy: -994529.59063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 764 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 764, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24620, 769 Adsorbate Molecules, Total Energy: -991290.60599 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 769 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 769, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24630, 764 Adsorbate Molecules, Total Energy: -979617.35892 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 764 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 764, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24640, 769 Adsorbate Molecules, Total Energy: -991790.91531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 769 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 769, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24650, 768 Adsorbate Molecules, Total Energy: -993902.56613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 768 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 768, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24660, 764 Adsorbate Molecules, Total Energy: -995228.82537 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 764 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 764, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24670, 771 Adsorbate Molecules, Total Energy: -1012844.49727 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 771 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 771, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24680, 772 Adsorbate Molecules, Total Energy: -1012361.48352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 772, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24690, 756 Adsorbate Molecules, Total Energy: -989501.81833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 756 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 756, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24700, 764 Adsorbate Molecules, Total Energy: -997918.43517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 764 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 764, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24710, 768 Adsorbate Molecules, Total Energy: -1011005.61106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 768 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 768, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24720, 762 Adsorbate Molecules, Total Energy: -986582.05115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 762 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 762, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24730, 772 Adsorbate Molecules, Total Energy: -1013315.49221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 772, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24740, 770 Adsorbate Molecules, Total Energy: -1009072.30483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 770 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 770, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24750, 768 Adsorbate Molecules, Total Energy: -1009012.98854 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 768 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 768, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24760, 764 Adsorbate Molecules, Total Energy: -1010307.62761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 764 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 764, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24770, 773 Adsorbate Molecules, Total Energy: -1017042.61747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 773 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 773, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24780, 772 Adsorbate Molecules, Total Energy: -1015424.19894 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 772, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24790, 768 Adsorbate Molecules, Total Energy: -1001475.83513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 768 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 768, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24800, 765 Adsorbate Molecules, Total Energy: -987784.47390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 765 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 765, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24810, 764 Adsorbate Molecules, Total Energy: -993712.39114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 764 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 764, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24820, 769 Adsorbate Molecules, Total Energy: -1011056.12887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 769 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 769, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24830, 775 Adsorbate Molecules, Total Energy: -1023249.01371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 775 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 775, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24840, 777 Adsorbate Molecules, Total Energy: -1028883.92146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 777 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 777, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24850, 778 Adsorbate Molecules, Total Energy: -1049030.02234 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 778 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 778, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24860, 780 Adsorbate Molecules, Total Energy: -1053684.29926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 780 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 780, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24870, 778 Adsorbate Molecules, Total Energy: -1045242.59477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 778 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 778, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24880, 777 Adsorbate Molecules, Total Energy: -1044860.74398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 777 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 777, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24890, 776 Adsorbate Molecules, Total Energy: -1038594.36157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 776 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 776, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24900, 779 Adsorbate Molecules, Total Energy: -1030717.25800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 779 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 779, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24910, 776 Adsorbate Molecules, Total Energy: -1022878.18162 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 776 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 776, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24920, 772 Adsorbate Molecules, Total Energy: -1009844.22769 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 772 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 772, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24930, 771 Adsorbate Molecules, Total Energy: -1005337.24695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 771 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 771, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24940, 767 Adsorbate Molecules, Total Energy: -977420.00750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 767 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 767, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24950, 773 Adsorbate Molecules, Total Energy: -1000047.03975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 773 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 773, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24960, 781 Adsorbate Molecules, Total Energy: -1012121.52628 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 781 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 781, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24970, 781 Adsorbate Molecules, Total Energy: -1031690.98667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 781 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 781, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24980, 774 Adsorbate Molecules, Total Energy: -1021738.40712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 774 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 774, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24990, 778 Adsorbate Molecules, Total Energy: -1006583.54523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 778 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 778, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 9180774 +Translation Accepted: 2868498 +Max Translation: 0.3115538872, 0.3115538872, 0.3115538872 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 9186262 +Rotation Accepted: 4349341 +Max Rotation: 0.2534176556, 0.2534176556, 0.2534176556 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 9275455 +Reinsertion Accepted: 79381 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) ========= +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 5000, Average: -24.13336 +BLOCK [1], Blocksize: 5000, Average: -16.48825 +BLOCK [2], Blocksize: 5000, Average: -18.80118 +BLOCK [3], Blocksize: 5000, Average: -18.52302 +BLOCK [4], Blocksize: 5000, Average: -22.61443 +Overall: Average: -20.11205, ErrorBar: 5.64328 +----------------------------- +============================================================== +=================== BLOCK AVERAGES (LOADING: # MOLECULES)============= +COMPONENT [0] (Empty-Box.cif) +BLOCK [0], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +Overall: Average: 1.00000, ErrorBar: 0.00000 +---------------------------------------------------------- +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 5000, Average: 788.39080, ErrorBar: 35.29590 +BLOCK [1], Blocksize: 5000, Average: 780.74840, ErrorBar: 94.17477 +BLOCK [2], Blocksize: 5000, Average: 645.00160, ErrorBar: 54.19263 +BLOCK [3], Blocksize: 5000, Average: 691.92340, ErrorBar: 57.70393 +BLOCK [4], Blocksize: 5000, Average: 750.29240, ErrorBar: 37.69455 +Overall: Average: 731.27132, ErrorBar: 109.77483 +---------------------------------------------------------- +====================================================================== +=====================BLOCK AVERAGES (LOADING: mg/g)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 5000, Average: -nan, ErrorBar: -nan +BLOCK [1], Blocksize: 5000, Average: -nan, ErrorBar: -nan +BLOCK [2], Blocksize: 5000, Average: -nan, ErrorBar: -nan +BLOCK [3], Blocksize: 5000, Average: -nan, ErrorBar: -nan +BLOCK [4], Blocksize: 5000, Average: -nan, ErrorBar: -nan +Overall: Average: -nan, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 5000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: mol/kg)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 5000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 5000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: g/L)============= +COMPONENT [1] (CO2) +Total Unit Cells 59319 +BLOCK [0], Blocksize: 5000, Average: 1085.19550, ErrorBar: 29.48256 +BLOCK [1], Blocksize: 5000, Average: 1086.33604, ErrorBar: 25.87154 +BLOCK [2], Blocksize: 5000, Average: 1083.51273, ErrorBar: 33.85170 +BLOCK [3], Blocksize: 5000, Average: 1082.28471, ErrorBar: 31.93389 +BLOCK [4], Blocksize: 5000, Average: 1082.13846, ErrorBar: 29.38301 +Overall: Average: 1083.89349, ErrorBar: 3.28324 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (VOLUME Å^3)================ +BLOCK [0], Blocksize: 5000, Average: 53081.84727, ErrorBar: 2172.53280 +BLOCK [1], Blocksize: 5000, Average: 52509.94818, ErrorBar: 6219.04927 +BLOCK [2], Blocksize: 5000, Average: 43495.23032, ErrorBar: 3525.92702 +BLOCK [3], Blocksize: 5000, Average: 46708.88830, ErrorBar: 3630.89794 +BLOCK [4], Blocksize: 5000, Average: 50659.28105, ErrorBar: 2361.65316 +Overall: Average: 49291.03902, ErrorBar: 7313.69075 +---------------------------------------------------------- +============================================================== +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 0 +GIBBS VOLUME MOVE ACCEPTED: 0 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 7608133 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 324213 +====================================================================== +=====================VOLUME MOVE STATISTICS for BOX [0]===================== +VOLUME MOVE ATTEMPTS: 3767680 +VOLUME MOVE ACCEPTED: 1874603 +VOLUME MOVE MAX CHANGE: 0.01374 +VOLUME MOVE TOOK : 4457.13640 [seconds] +====================================================================== +=============================== +== PRODUCTION PHASE ENDS == +=============================== +Work took 9569.773981 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -736242.49514; Real: -253412.98236 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -736242.49514, Real: -253412.98236 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 4716.71842, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 9343541.03123 (11237703.70335 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 9331311.65482 (11222995.13536 kJ/mol) +HostEwald took 0.03229 sec +Ewald Summation (total energy) on the CPU took 0.03229 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 2601, GPU WV: 2601 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: -1.83341 2.58896, GPU: -1.83341 2.58896 +Wave Vector 7, CPU: 5.52384 -0.20036, GPU: 5.52384 -0.20036 +Wave Vector 8, CPU: -3.48132 -3.07893, GPU: -3.48132 -3.07893 +Wave Vector 9, CPU: 1.08898 10.70091, GPU: 1.08898 10.70091 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00080 secs +Ewald Summation (total energy) on the GPU took 0.00037 secs +Total GPU Energy: +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +Random Numbers Regenerated 2013 times, offset: 54097, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -61990.06951 (-74556.96201 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -72826.33537 (-87590.00211 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -3142.67711 (-3779.77407 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -5631.18060 (-6772.75766 [K]) +Total Energy: -143590.26258 (-172699.49585 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -61990.06951 (-74556.96201 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -72826.33537 (-87590.00211 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -3142.67711 (-3779.77407 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -5631.18060 (-6772.75766 [K]) +Total Energy: -143590.26258 (-172699.49585 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -61990.06951 (-74556.96201 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -72826.33537 (-87590.00211 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -3142.67711 (-3779.77407 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -5631.18060 (-6772.75766 [K]) +Total Energy: -143590.26258 (-172699.49585 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -736242.49514 (-885496.72833 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -253412.98236 (-304785.94794 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -7512.65798 (-9035.65620 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -9007.10184 (-10833.06011 [K]) +Total Energy: -1006175.23731 (-1210151.39258 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -674252.42562 (-810939.76632 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -180586.64699 (-217195.94583 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -4369.98088 (-5255.88212 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -3375.92124 (-4060.30246 [K]) +Total Energy: -862584.97473 (-1037451.89673 [K]) +======================================================================== + *** CHECK DELTA_E (RUNNING FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -674252.42562 (-810939.76632 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -180586.64699 (-217195.94583 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -4369.98088 (-5255.88212 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -3375.92124 (-4060.30246 [K]) +Total Energy: -862584.97473 (-1037451.89673 [K]) +======================================================================== + *** ENERGY DRIFT (CPU FINAL - RUNNING FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** GPU DRIFT (GPU FINAL - CPU FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -0.00000 (-0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -0.00000 (-0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -640215.65546 (-770002.91627 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -171361.92817 (-206101.15248 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -2947.88994 (-3545.49882 [K]) +Total Energy: -814525.47357 (-979649.56757 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 106897.22675 (128567.89058 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 37145.54651 (44675.85086 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 1302.63973 (1566.71644 [K]) +Total Energy: 145345.41299 (174810.45788 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Summary for simulation 0 +PseudoAtom Type: C_co2[0], #: 773 +PseudoAtom Type: O_co2[1], #: 1546 diff --git a/Examples/NPT-Gibbs/Output/System_1_Empty-Box.cif_71_71_71_240.000000_1245000.000000.data b/Examples/NPT-Gibbs/Output/System_1_Empty-Box.cif_71_71_71_240.000000_1245000.000000.data new file mode 100644 index 0000000..81a30f8 --- /dev/null +++ b/Examples/NPT-Gibbs/Output/System_1_Empty-Box.cif_71_71_71_240.000000_1245000.000000.data @@ -0,0 +1,16040 @@ +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001, vdw_real size: 16001, fourier_size: 0 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.07498 +Box Volume: 357911.00000 +Box Beta: 0.00501 +Box Temperature: 240.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 0.00000, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 0.00000, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.00032 sec +Ewald Summation (total energy) on the CPU took 0.00032 secs +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -12071.55453 (-14518.75179 kJ/mol) +Component 1, Atom Self Exclusion Energy: 12087.37520 (14537.77969 kJ/mol) +DEBUG: comp: 1, IntraE: -12071.55453, SelfE: 12087.37520 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 204 204 204 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 18513, GPU WV: 18513 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00000 secs +Ewald Summation (total energy) on the GPU took 0.00000 secs +Total GPU Energy: +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 251 full molecule +Creating 0 Molecule for Component 1; There are 0 Molecules of that component in the System +Delta E in creating molecules: +Creating 1 Molecule for Component 1; There are 1 Molecules of that component in the System +Delta E in creating molecules: +Creating 2 Molecule for Component 1; There are 2 Molecules of that component in the System +Delta E in creating molecules: +Creating 3 Molecule for Component 1; There are 3 Molecules of that component in the System +Delta E in creating molecules: +Creating 4 Molecule for Component 1; There are 4 Molecules of that component in the System +Delta E in creating molecules: +Creating 5 Molecule for Component 1; There are 5 Molecules of that component in the System +Delta E in creating molecules: +Creating 6 Molecule for Component 1; There are 6 Molecules of that component in the System +Delta E in creating molecules: +Creating 7 Molecule for Component 1; There are 7 Molecules of that component in the System +Delta E in creating molecules: +Creating 8 Molecule for Component 1; There are 8 Molecules of that component in the System +Delta E in creating molecules: +Creating 9 Molecule for Component 1; There are 9 Molecules of that component in the System +Delta E in creating molecules: +Creating 10 Molecule for Component 1; There are 10 Molecules of that component in the System +Delta E in creating molecules: +Creating 11 Molecule for Component 1; There are 11 Molecules of that component in the System +Delta E in creating molecules: +Creating 12 Molecule for Component 1; There are 12 Molecules of that component in the System +Delta E in creating molecules: +Creating 13 Molecule for Component 1; There are 13 Molecules of that component in the System +Delta E in creating molecules: +Creating 14 Molecule for Component 1; There are 14 Molecules of that component in the System +Delta E in creating molecules: +Creating 15 Molecule for Component 1; There are 15 Molecules of that component in the System +Delta E in creating molecules: +Creating 16 Molecule for Component 1; There are 16 Molecules of that component in the System +Delta E in creating molecules: +Creating 17 Molecule for Component 1; There are 17 Molecules of that component in the System +Delta E in creating molecules: +Creating 18 Molecule for Component 1; There are 18 Molecules of that component in the System +Delta E in creating molecules: +Creating 19 Molecule for Component 1; There are 19 Molecules of that component in the System +Delta E in creating molecules: +Creating 20 Molecule for Component 1; There are 20 Molecules of that component in the System +Delta E in creating molecules: +Creating 21 Molecule for Component 1; There are 21 Molecules of that component in the System +Delta E in creating molecules: +Creating 22 Molecule for Component 1; There are 22 Molecules of that component in the System +Delta E in creating molecules: +Creating 23 Molecule for Component 1; There are 23 Molecules of that component in the System +Delta E in creating molecules: +Creating 24 Molecule for Component 1; There are 24 Molecules of that component in the System +Delta E in creating molecules: +Creating 25 Molecule for Component 1; There are 25 Molecules of that component in the System +Delta E in creating molecules: +Creating 26 Molecule for Component 1; There are 26 Molecules of that component in the System +Delta E in creating molecules: +Creating 27 Molecule for Component 1; There are 27 Molecules of that component in the System +Delta E in creating molecules: +Creating 28 Molecule for Component 1; There are 28 Molecules of that component in the System +Delta E in creating molecules: +Creating 29 Molecule for Component 1; There are 29 Molecules of that component in the System +Delta E in creating molecules: +Creating 30 Molecule for Component 1; There are 30 Molecules of that component in the System +Delta E in creating molecules: +Creating 31 Molecule for Component 1; There are 31 Molecules of that component in the System +Delta E in creating molecules: +Creating 32 Molecule for Component 1; There are 32 Molecules of that component in the System +Delta E in creating molecules: +Creating 33 Molecule for Component 1; There are 33 Molecules of that component in the System +Delta E in creating molecules: +Creating 34 Molecule for Component 1; There are 34 Molecules of that component in the System +Delta E in creating molecules: +Creating 35 Molecule for Component 1; There are 35 Molecules of that component in the System +Delta E in creating molecules: +Creating 36 Molecule for Component 1; There are 36 Molecules of that component in the System +Delta E in creating molecules: +Creating 37 Molecule for Component 1; There are 37 Molecules of that component in the System +Delta E in creating molecules: +Creating 38 Molecule for Component 1; There are 38 Molecules of that component in the System +Delta E in creating molecules: +Creating 39 Molecule for Component 1; There are 39 Molecules of that component in the System +Delta E in creating molecules: +Creating 40 Molecule for Component 1; There are 40 Molecules of that component in the System +Delta E in creating molecules: +Creating 41 Molecule for Component 1; There are 41 Molecules of that component in the System +Delta E in creating molecules: +Creating 42 Molecule for Component 1; There are 42 Molecules of that component in the System +Delta E in creating molecules: +Creating 43 Molecule for Component 1; There are 43 Molecules of that component in the System +Delta E in creating molecules: +Creating 44 Molecule for Component 1; There are 44 Molecules of that component in the System +Delta E in creating molecules: +Creating 45 Molecule for Component 1; There are 45 Molecules of that component in the System +Delta E in creating molecules: +Creating 46 Molecule for Component 1; There are 46 Molecules of that component in the System +Delta E in creating molecules: +Creating 47 Molecule for Component 1; There are 47 Molecules of that component in the System +Delta E in creating molecules: +Creating 48 Molecule for Component 1; There are 48 Molecules of that component in the System +Delta E in creating molecules: +Creating 49 Molecule for Component 1; There are 49 Molecules of that component in the System +Delta E in creating molecules: +Creating 50 Molecule for Component 1; There are 50 Molecules of that component in the System +Delta E in creating molecules: +Creating 51 Molecule for Component 1; There are 51 Molecules of that component in the System +Delta E in creating molecules: +Creating 52 Molecule for Component 1; There are 52 Molecules of that component in the System +Delta E in creating molecules: +Creating 53 Molecule for Component 1; There are 53 Molecules of that component in the System +Delta E in creating molecules: +Creating 54 Molecule for Component 1; There are 54 Molecules of that component in the System +Delta E in creating molecules: +Creating 55 Molecule for Component 1; There are 55 Molecules of that component in the System +Delta E in creating molecules: +Creating 56 Molecule for Component 1; There are 56 Molecules of that component in the System +Delta E in creating molecules: +Creating 57 Molecule for Component 1; There are 57 Molecules of that component in the System +Delta E in creating molecules: +Creating 58 Molecule for Component 1; There are 58 Molecules of that component in the System +Delta E in creating molecules: +Creating 59 Molecule for Component 1; There are 59 Molecules of that component in the System +Delta E in creating molecules: +Creating 60 Molecule for Component 1; There are 60 Molecules of that component in the System +Delta E in creating molecules: +Creating 61 Molecule for Component 1; There are 61 Molecules of that component in the System +Delta E in creating molecules: +Creating 62 Molecule for Component 1; There are 62 Molecules of that component in the System +Delta E in creating molecules: +Creating 63 Molecule for Component 1; There are 63 Molecules of that component in the System +Delta E in creating molecules: +Creating 64 Molecule for Component 1; There are 64 Molecules of that component in the System +Delta E in creating molecules: +Creating 65 Molecule for Component 1; There are 65 Molecules of that component in the System +Delta E in creating molecules: +Creating 66 Molecule for Component 1; There are 66 Molecules of that component in the System +Delta E in creating molecules: +Creating 67 Molecule for Component 1; There are 67 Molecules of that component in the System +Delta E in creating molecules: +Creating 68 Molecule for Component 1; There are 68 Molecules of that component in the System +Delta E in creating molecules: +Creating 69 Molecule for Component 1; There are 69 Molecules of that component in the System +Delta E in creating molecules: +Creating 70 Molecule for Component 1; There are 70 Molecules of that component in the System +Delta E in creating molecules: +Creating 71 Molecule for Component 1; There are 71 Molecules of that component in the System +Delta E in creating molecules: +Creating 72 Molecule for Component 1; There are 72 Molecules of that component in the System +Delta E in creating molecules: +Creating 73 Molecule for Component 1; There are 73 Molecules of that component in the System +Delta E in creating molecules: +Creating 74 Molecule for Component 1; There are 74 Molecules of that component in the System +Delta E in creating molecules: +Creating 75 Molecule for Component 1; There are 75 Molecules of that component in the System +Delta E in creating molecules: +Creating 76 Molecule for Component 1; There are 76 Molecules of that component in the System +Delta E in creating molecules: +Creating 77 Molecule for Component 1; There are 77 Molecules of that component in the System +Delta E in creating molecules: +Creating 78 Molecule for Component 1; There are 78 Molecules of that component in the System +Delta E in creating molecules: +Creating 79 Molecule for Component 1; There are 79 Molecules of that component in the System +Delta E in creating molecules: +Creating 80 Molecule for Component 1; There are 80 Molecules of that component in the System +Delta E in creating molecules: +Creating 81 Molecule for Component 1; There are 81 Molecules of that component in the System +Delta E in creating molecules: +Creating 82 Molecule for Component 1; There are 82 Molecules of that component in the System +Delta E in creating molecules: +Creating 83 Molecule for Component 1; There are 83 Molecules of that component in the System +Delta E in creating molecules: +Creating 84 Molecule for Component 1; There are 84 Molecules of that component in the System +Delta E in creating molecules: +Creating 85 Molecule for Component 1; There are 85 Molecules of that component in the System +Delta E in creating molecules: +Creating 86 Molecule for Component 1; There are 86 Molecules of that component in the System +Delta E in creating molecules: +Creating 87 Molecule for Component 1; There are 87 Molecules of that component in the System +Delta E in creating molecules: +Creating 88 Molecule for Component 1; There are 88 Molecules of that component in the System +Delta E in creating molecules: +Creating 89 Molecule for Component 1; There are 89 Molecules of that component in the System +Delta E in creating molecules: +Creating 90 Molecule for Component 1; There are 90 Molecules of that component in the System +Delta E in creating molecules: +Creating 91 Molecule for Component 1; There are 91 Molecules of that component in the System +Delta E in creating molecules: +Creating 92 Molecule for Component 1; There are 92 Molecules of that component in the System +Delta E in creating molecules: +Creating 93 Molecule for Component 1; There are 93 Molecules of that component in the System +Delta E in creating molecules: +Creating 94 Molecule for Component 1; There are 94 Molecules of that component in the System +Delta E in creating molecules: +Creating 95 Molecule for Component 1; There are 95 Molecules of that component in the System +Delta E in creating molecules: +Creating 96 Molecule for Component 1; There are 96 Molecules of that component in the System +Delta E in creating molecules: +Creating 97 Molecule for Component 1; There are 97 Molecules of that component in the System +Delta E in creating molecules: +Creating 98 Molecule for Component 1; There are 98 Molecules of that component in the System +Delta E in creating molecules: +Creating 99 Molecule for Component 1; There are 99 Molecules of that component in the System +Delta E in creating molecules: +Creating 100 Molecule for Component 1; There are 100 Molecules of that component in the System +Delta E in creating molecules: +Creating 101 Molecule for Component 1; There are 101 Molecules of that component in the System +Delta E in creating molecules: +Creating 102 Molecule for Component 1; There are 102 Molecules of that component in the System +Delta E in creating molecules: +Creating 103 Molecule for Component 1; There are 103 Molecules of that component in the System +Delta E in creating molecules: +Creating 104 Molecule for Component 1; There are 104 Molecules of that component in the System +Delta E in creating molecules: +Creating 105 Molecule for Component 1; There are 105 Molecules of that component in the System +Delta E in creating molecules: +Creating 106 Molecule for Component 1; There are 106 Molecules of that component in the System +Delta E in creating molecules: +Creating 107 Molecule for Component 1; There are 107 Molecules of that component in the System +Delta E in creating molecules: +Creating 108 Molecule for Component 1; There are 108 Molecules of that component in the System +Delta E in creating molecules: +Creating 109 Molecule for Component 1; There are 109 Molecules of that component in the System +Delta E in creating molecules: +Creating 110 Molecule for Component 1; There are 110 Molecules of that component in the System +Delta E in creating molecules: +Creating 111 Molecule for Component 1; There are 111 Molecules of that component in the System +Delta E in creating molecules: +Creating 112 Molecule for Component 1; There are 112 Molecules of that component in the System +Delta E in creating molecules: +Creating 113 Molecule for Component 1; There are 113 Molecules of that component in the System +Delta E in creating molecules: +Creating 114 Molecule for Component 1; There are 114 Molecules of that component in the System +Delta E in creating molecules: +Creating 115 Molecule for Component 1; There are 115 Molecules of that component in the System +Delta E in creating molecules: +Creating 116 Molecule for Component 1; There are 116 Molecules of that component in the System +Delta E in creating molecules: +Creating 117 Molecule for Component 1; There are 117 Molecules of that component in the System +Delta E in creating molecules: +Creating 118 Molecule for Component 1; There are 118 Molecules of that component in the System +Delta E in creating molecules: +Creating 119 Molecule for Component 1; There are 119 Molecules of that component in the System +Delta E in creating molecules: +Creating 120 Molecule for Component 1; There are 120 Molecules of that component in the System +Delta E in creating molecules: +Creating 121 Molecule for Component 1; There are 121 Molecules of that component in the System +Delta E in creating molecules: +Creating 122 Molecule for Component 1; There are 122 Molecules of that component in the System +Delta E in creating molecules: +Creating 123 Molecule for Component 1; There are 123 Molecules of that component in the System +Delta E in creating molecules: +Creating 124 Molecule for Component 1; There are 124 Molecules of that component in the System +Delta E in creating molecules: +Creating 125 Molecule for Component 1; There are 125 Molecules of that component in the System +Delta E in creating molecules: +Creating 126 Molecule for Component 1; There are 126 Molecules of that component in the System +Delta E in creating molecules: +Creating 127 Molecule for Component 1; There are 127 Molecules of that component in the System +Delta E in creating molecules: +Creating 128 Molecule for Component 1; There are 128 Molecules of that component in the System +Delta E in creating molecules: +Creating 129 Molecule for Component 1; There are 129 Molecules of that component in the System +Delta E in creating molecules: +Creating 130 Molecule for Component 1; There are 130 Molecules of that component in the System +Delta E in creating molecules: +Creating 131 Molecule for Component 1; There are 131 Molecules of that component in the System +Delta E in creating molecules: +Creating 132 Molecule for Component 1; There are 132 Molecules of that component in the System +Delta E in creating molecules: +Creating 133 Molecule for Component 1; There are 133 Molecules of that component in the System +Delta E in creating molecules: +Creating 134 Molecule for Component 1; There are 134 Molecules of that component in the System +Delta E in creating molecules: +Creating 135 Molecule for Component 1; There are 135 Molecules of that component in the System +Delta E in creating molecules: +Creating 136 Molecule for Component 1; There are 136 Molecules of that component in the System +Delta E in creating molecules: +Creating 137 Molecule for Component 1; There are 137 Molecules of that component in the System +Delta E in creating molecules: +Creating 138 Molecule for Component 1; There are 138 Molecules of that component in the System +Delta E in creating molecules: +Creating 139 Molecule for Component 1; There are 139 Molecules of that component in the System +Delta E in creating molecules: +Creating 140 Molecule for Component 1; There are 140 Molecules of that component in the System +Delta E in creating molecules: +Creating 141 Molecule for Component 1; There are 141 Molecules of that component in the System +Delta E in creating molecules: +Creating 142 Molecule for Component 1; There are 142 Molecules of that component in the System +Delta E in creating molecules: +Creating 143 Molecule for Component 1; There are 143 Molecules of that component in the System +Delta E in creating molecules: +Creating 144 Molecule for Component 1; There are 144 Molecules of that component in the System +Delta E in creating molecules: +Creating 145 Molecule for Component 1; There are 145 Molecules of that component in the System +Delta E in creating molecules: +Creating 146 Molecule for Component 1; There are 146 Molecules of that component in the System +Delta E in creating molecules: +Creating 147 Molecule for Component 1; There are 147 Molecules of that component in the System +Delta E in creating molecules: +Creating 148 Molecule for Component 1; There are 148 Molecules of that component in the System +Delta E in creating molecules: +Creating 149 Molecule for Component 1; There are 149 Molecules of that component in the System +Delta E in creating molecules: +Creating 150 Molecule for Component 1; There are 150 Molecules of that component in the System +Delta E in creating molecules: +Creating 151 Molecule for Component 1; There are 151 Molecules of that component in the System +Delta E in creating molecules: +Creating 152 Molecule for Component 1; There are 152 Molecules of that component in the System +Delta E in creating molecules: +Creating 153 Molecule for Component 1; There are 153 Molecules of that component in the System +Delta E in creating molecules: +Creating 154 Molecule for Component 1; There are 154 Molecules of that component in the System +Delta E in creating molecules: +Creating 155 Molecule for Component 1; There are 155 Molecules of that component in the System +Delta E in creating molecules: +Creating 156 Molecule for Component 1; There are 156 Molecules of that component in the System +Delta E in creating molecules: +Creating 157 Molecule for Component 1; There are 157 Molecules of that component in the System +Delta E in creating molecules: +Creating 158 Molecule for Component 1; There are 158 Molecules of that component in the System +Delta E in creating molecules: +Creating 159 Molecule for Component 1; There are 159 Molecules of that component in the System +Delta E in creating molecules: +Creating 160 Molecule for Component 1; There are 160 Molecules of that component in the System +Delta E in creating molecules: +Creating 161 Molecule for Component 1; There are 161 Molecules of that component in the System +Delta E in creating molecules: +Creating 162 Molecule for Component 1; There are 162 Molecules of that component in the System +Delta E in creating molecules: +Creating 163 Molecule for Component 1; There are 163 Molecules of that component in the System +Delta E in creating molecules: +Creating 164 Molecule for Component 1; There are 164 Molecules of that component in the System +Delta E in creating molecules: +Creating 165 Molecule for Component 1; There are 165 Molecules of that component in the System +Delta E in creating molecules: +Creating 166 Molecule for Component 1; There are 166 Molecules of that component in the System +Delta E in creating molecules: +Creating 167 Molecule for Component 1; There are 167 Molecules of that component in the System +Delta E in creating molecules: +Creating 168 Molecule for Component 1; There are 168 Molecules of that component in the System +Delta E in creating molecules: +Creating 169 Molecule for Component 1; There are 169 Molecules of that component in the System +Delta E in creating molecules: +Creating 170 Molecule for Component 1; There are 170 Molecules of that component in the System +Delta E in creating molecules: +Creating 171 Molecule for Component 1; There are 171 Molecules of that component in the System +Delta E in creating molecules: +Creating 172 Molecule for Component 1; There are 172 Molecules of that component in the System +Delta E in creating molecules: +Creating 173 Molecule for Component 1; There are 173 Molecules of that component in the System +Delta E in creating molecules: +Creating 174 Molecule for Component 1; There are 174 Molecules of that component in the System +Delta E in creating molecules: +Creating 175 Molecule for Component 1; There are 175 Molecules of that component in the System +Delta E in creating molecules: +Creating 176 Molecule for Component 1; There are 176 Molecules of that component in the System +Delta E in creating molecules: +Creating 177 Molecule for Component 1; There are 177 Molecules of that component in the System +Delta E in creating molecules: +Creating 178 Molecule for Component 1; There are 178 Molecules of that component in the System +Delta E in creating molecules: +Creating 179 Molecule for Component 1; There are 179 Molecules of that component in the System +Delta E in creating molecules: +Creating 180 Molecule for Component 1; There are 180 Molecules of that component in the System +Delta E in creating molecules: +Creating 181 Molecule for Component 1; There are 181 Molecules of that component in the System +Delta E in creating molecules: +Creating 182 Molecule for Component 1; There are 182 Molecules of that component in the System +Delta E in creating molecules: +Creating 183 Molecule for Component 1; There are 183 Molecules of that component in the System +Delta E in creating molecules: +Creating 184 Molecule for Component 1; There are 184 Molecules of that component in the System +Delta E in creating molecules: +Creating 185 Molecule for Component 1; There are 185 Molecules of that component in the System +Delta E in creating molecules: +Creating 186 Molecule for Component 1; There are 186 Molecules of that component in the System +Delta E in creating molecules: +Creating 187 Molecule for Component 1; There are 187 Molecules of that component in the System +Delta E in creating molecules: +Creating 188 Molecule for Component 1; There are 188 Molecules of that component in the System +Delta E in creating molecules: +Creating 189 Molecule for Component 1; There are 189 Molecules of that component in the System +Delta E in creating molecules: +Creating 190 Molecule for Component 1; There are 190 Molecules of that component in the System +Delta E in creating molecules: +Creating 191 Molecule for Component 1; There are 191 Molecules of that component in the System +Delta E in creating molecules: +Creating 192 Molecule for Component 1; There are 192 Molecules of that component in the System +Delta E in creating molecules: +Creating 193 Molecule for Component 1; There are 193 Molecules of that component in the System +Delta E in creating molecules: +Creating 194 Molecule for Component 1; There are 194 Molecules of that component in the System +Delta E in creating molecules: +Creating 195 Molecule for Component 1; There are 195 Molecules of that component in the System +Delta E in creating molecules: +Creating 196 Molecule for Component 1; There are 196 Molecules of that component in the System +Delta E in creating molecules: +Creating 197 Molecule for Component 1; There are 197 Molecules of that component in the System +Delta E in creating molecules: +Creating 198 Molecule for Component 1; There are 198 Molecules of that component in the System +Delta E in creating molecules: +Creating 199 Molecule for Component 1; There are 199 Molecules of that component in the System +Delta E in creating molecules: +Creating 200 Molecule for Component 1; There are 200 Molecules of that component in the System +Delta E in creating molecules: +Creating 201 Molecule for Component 1; There are 201 Molecules of that component in the System +Delta E in creating molecules: +Creating 202 Molecule for Component 1; There are 202 Molecules of that component in the System +Delta E in creating molecules: +Creating 203 Molecule for Component 1; There are 203 Molecules of that component in the System +Delta E in creating molecules: +Creating 204 Molecule for Component 1; There are 204 Molecules of that component in the System +Delta E in creating molecules: +Creating 205 Molecule for Component 1; There are 205 Molecules of that component in the System +Delta E in creating molecules: +Creating 206 Molecule for Component 1; There are 206 Molecules of that component in the System +Delta E in creating molecules: +Creating 207 Molecule for Component 1; There are 207 Molecules of that component in the System +Delta E in creating molecules: +Creating 208 Molecule for Component 1; There are 208 Molecules of that component in the System +Delta E in creating molecules: +Creating 209 Molecule for Component 1; There are 209 Molecules of that component in the System +Delta E in creating molecules: +Creating 210 Molecule for Component 1; There are 210 Molecules of that component in the System +Delta E in creating molecules: +Creating 211 Molecule for Component 1; There are 211 Molecules of that component in the System +Delta E in creating molecules: +Creating 212 Molecule for Component 1; There are 212 Molecules of that component in the System +Delta E in creating molecules: +Creating 213 Molecule for Component 1; There are 213 Molecules of that component in the System +Delta E in creating molecules: +Creating 214 Molecule for Component 1; There are 214 Molecules of that component in the System +Delta E in creating molecules: +Creating 215 Molecule for Component 1; There are 215 Molecules of that component in the System +Delta E in creating molecules: +Creating 216 Molecule for Component 1; There are 216 Molecules of that component in the System +Delta E in creating molecules: +Creating 217 Molecule for Component 1; There are 217 Molecules of that component in the System +Delta E in creating molecules: +Creating 218 Molecule for Component 1; There are 218 Molecules of that component in the System +Delta E in creating molecules: +Creating 219 Molecule for Component 1; There are 219 Molecules of that component in the System +Delta E in creating molecules: +Creating 220 Molecule for Component 1; There are 220 Molecules of that component in the System +Delta E in creating molecules: +Creating 221 Molecule for Component 1; There are 221 Molecules of that component in the System +Delta E in creating molecules: +Creating 222 Molecule for Component 1; There are 222 Molecules of that component in the System +Delta E in creating molecules: +Creating 223 Molecule for Component 1; There are 223 Molecules of that component in the System +Delta E in creating molecules: +Creating 224 Molecule for Component 1; There are 224 Molecules of that component in the System +Delta E in creating molecules: +Creating 225 Molecule for Component 1; There are 225 Molecules of that component in the System +Delta E in creating molecules: +Creating 226 Molecule for Component 1; There are 226 Molecules of that component in the System +Delta E in creating molecules: +Creating 227 Molecule for Component 1; There are 227 Molecules of that component in the System +Delta E in creating molecules: +Creating 228 Molecule for Component 1; There are 228 Molecules of that component in the System +Delta E in creating molecules: +Creating 229 Molecule for Component 1; There are 229 Molecules of that component in the System +Delta E in creating molecules: +Creating 230 Molecule for Component 1; There are 230 Molecules of that component in the System +Delta E in creating molecules: +Creating 231 Molecule for Component 1; There are 231 Molecules of that component in the System +Delta E in creating molecules: +Creating 232 Molecule for Component 1; There are 232 Molecules of that component in the System +Delta E in creating molecules: +Creating 233 Molecule for Component 1; There are 233 Molecules of that component in the System +Delta E in creating molecules: +Creating 234 Molecule for Component 1; There are 234 Molecules of that component in the System +Delta E in creating molecules: +Creating 235 Molecule for Component 1; There are 235 Molecules of that component in the System +Delta E in creating molecules: +Creating 236 Molecule for Component 1; There are 236 Molecules of that component in the System +Delta E in creating molecules: +Creating 237 Molecule for Component 1; There are 237 Molecules of that component in the System +Delta E in creating molecules: +Creating 238 Molecule for Component 1; There are 238 Molecules of that component in the System +Delta E in creating molecules: +Creating 239 Molecule for Component 1; There are 239 Molecules of that component in the System +Delta E in creating molecules: +Creating 240 Molecule for Component 1; There are 240 Molecules of that component in the System +Delta E in creating molecules: +Creating 241 Molecule for Component 1; There are 241 Molecules of that component in the System +Delta E in creating molecules: +Creating 242 Molecule for Component 1; There are 242 Molecules of that component in the System +Delta E in creating molecules: +Creating 243 Molecule for Component 1; There are 243 Molecules of that component in the System +Delta E in creating molecules: +Creating 244 Molecule for Component 1; There are 244 Molecules of that component in the System +Delta E in creating molecules: +Creating 245 Molecule for Component 1; There are 245 Molecules of that component in the System +Delta E in creating molecules: +Creating 246 Molecule for Component 1; There are 246 Molecules of that component in the System +Delta E in creating molecules: +Creating 247 Molecule for Component 1; There are 247 Molecules of that component in the System +Delta E in creating molecules: +Creating 248 Molecule for Component 1; There are 248 Molecules of that component in the System +Delta E in creating molecules: +Creating 249 Molecule for Component 1; There are 249 Molecules of that component in the System +Delta E in creating molecules: +Creating 250 Molecule for Component 1; There are 250 Molecules of that component in the System +Delta E in creating molecules: +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -13510.42239; Real: -2626.02718 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -13510.42239, Real: -2626.02718 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 4024.17119, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 3033931.17573 (3648982.70316 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 3029960.18805 (3644206.69984 kJ/mol) +HostEwald took 0.07896 sec +Ewald Summation (total energy) on the CPU took 0.07896 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 18513, GPU WV: 18513 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00037 secs +Ewald Summation (total energy) on the GPU took 0.00032 secs +Total GPU Energy: +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +================================== +== RUNNING INITIALIZATION PHASE == +================================== +Box 1, Volume: 357911.00000 +Total Volume: 417230.00000 +INITIALIZATION Cycle: 0, 256 Adsorbate Molecules, Total Energy: -17252.12514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 256 Molecules || +INITIALIZATION Cycle: 10, 236 Adsorbate Molecules, Total Energy: -12994.39519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 236 Molecules || +INITIALIZATION Cycle: 20, 215 Adsorbate Molecules, Total Energy: -10997.57933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +INITIALIZATION Cycle: 30, 193 Adsorbate Molecules, Total Energy: -10089.43576 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 40, 163 Adsorbate Molecules, Total Energy: -8544.83623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION Cycle: 50, 141 Adsorbate Molecules, Total Energy: -5033.88054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 60, 127 Adsorbate Molecules, Total Energy: -6827.42460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 70, 93 Adsorbate Molecules, Total Energy: -5401.04812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 80, 101 Adsorbate Molecules, Total Energy: -6886.73149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 90, 97 Adsorbate Molecules, Total Energy: -4096.99320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 100, 84 Adsorbate Molecules, Total Energy: -4939.89157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 110, 72 Adsorbate Molecules, Total Energy: -2519.69691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 120, 75 Adsorbate Molecules, Total Energy: -4169.85233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 130, 71 Adsorbate Molecules, Total Energy: -2799.65785 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 140, 71 Adsorbate Molecules, Total Energy: -1590.54448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 150, 64 Adsorbate Molecules, Total Energy: -2524.80632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 160, 58 Adsorbate Molecules, Total Energy: -1870.85642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 170, 60 Adsorbate Molecules, Total Energy: -4609.26599 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 180, 48 Adsorbate Molecules, Total Energy: -1533.18271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 48 Molecules || +INITIALIZATION Cycle: 190, 40 Adsorbate Molecules, Total Energy: -1491.57985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 40 Molecules || +INITIALIZATION Cycle: 200, 37 Adsorbate Molecules, Total Energy: -2159.24549 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 37 Molecules || +INITIALIZATION Cycle: 210, 38 Adsorbate Molecules, Total Energy: -986.25012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 38 Molecules || +INITIALIZATION Cycle: 220, 46 Adsorbate Molecules, Total Energy: -2996.10164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 46 Molecules || +INITIALIZATION Cycle: 230, 33 Adsorbate Molecules, Total Energy: -1545.04722 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 33 Molecules || +INITIALIZATION Cycle: 240, 45 Adsorbate Molecules, Total Energy: -839.52148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 45 Molecules || +INITIALIZATION Cycle: 250, 37 Adsorbate Molecules, Total Energy: -2825.63261 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 37 Molecules || +INITIALIZATION Cycle: 260, 33 Adsorbate Molecules, Total Energy: -1201.73314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 33 Molecules || +INITIALIZATION Cycle: 270, 34 Adsorbate Molecules, Total Energy: -1885.02449 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 34 Molecules || +INITIALIZATION Cycle: 280, 31 Adsorbate Molecules, Total Energy: -2581.08857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 31 Molecules || +INITIALIZATION Cycle: 290, 30 Adsorbate Molecules, Total Energy: -1893.04866 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 30 Molecules || +INITIALIZATION Cycle: 300, 31 Adsorbate Molecules, Total Energy: -1068.77320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 31 Molecules || +INITIALIZATION Cycle: 310, 33 Adsorbate Molecules, Total Energy: -1521.02259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 33 Molecules || +INITIALIZATION Cycle: 320, 33 Adsorbate Molecules, Total Energy: -1190.64057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 33 Molecules || +INITIALIZATION Cycle: 330, 32 Adsorbate Molecules, Total Energy: -2196.40628 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 32 Molecules || +INITIALIZATION Cycle: 340, 33 Adsorbate Molecules, Total Energy: -2365.61936 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 33 Molecules || +INITIALIZATION Cycle: 350, 22 Adsorbate Molecules, Total Energy: -702.53572 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 22 Molecules || +INITIALIZATION Cycle: 360, 20 Adsorbate Molecules, Total Energy: -380.58262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 20 Molecules || +INITIALIZATION Cycle: 370, 22 Adsorbate Molecules, Total Energy: -684.06803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 22 Molecules || +INITIALIZATION Cycle: 380, 19 Adsorbate Molecules, Total Energy: -825.43146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 19 Molecules || +INITIALIZATION Cycle: 390, 21 Adsorbate Molecules, Total Energy: -1775.78558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 21 Molecules || +INITIALIZATION Cycle: 400, 23 Adsorbate Molecules, Total Energy: -698.68927 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 23 Molecules || +INITIALIZATION Cycle: 410, 26 Adsorbate Molecules, Total Energy: -866.27874 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 26 Molecules || +INITIALIZATION Cycle: 420, 37 Adsorbate Molecules, Total Energy: -2178.03767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 37 Molecules || +INITIALIZATION Cycle: 430, 28 Adsorbate Molecules, Total Energy: -678.03791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 28 Molecules || +INITIALIZATION Cycle: 440, 29 Adsorbate Molecules, Total Energy: -1493.06089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 29 Molecules || +INITIALIZATION Cycle: 450, 33 Adsorbate Molecules, Total Energy: -2021.60154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 33 Molecules || +INITIALIZATION Cycle: 460, 32 Adsorbate Molecules, Total Energy: -890.38777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 32 Molecules || +INITIALIZATION Cycle: 470, 30 Adsorbate 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Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 34 Molecules || +INITIALIZATION Cycle: 540, 31 Adsorbate Molecules, Total Energy: -1025.99796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 31 Molecules || +INITIALIZATION Cycle: 550, 34 Adsorbate Molecules, Total Energy: -2170.51825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 34 Molecules || +INITIALIZATION Cycle: 560, 31 Adsorbate Molecules, Total Energy: -1713.47584 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 31 Molecules || +INITIALIZATION Cycle: 570, 37 Adsorbate Molecules, Total Energy: -2727.63413 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 37 Molecules || +INITIALIZATION Cycle: 580, 32 Adsorbate Molecules, Total Energy: -1828.11164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 32 Molecules || +INITIALIZATION Cycle: 590, 31 Adsorbate Molecules, Total Energy: -1078.90465 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 31 Molecules || +INITIALIZATION Cycle: 600, 26 Adsorbate Molecules, Total Energy: -611.92518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 26 Molecules || +INITIALIZATION Cycle: 610, 30 Adsorbate Molecules, Total Energy: -1294.50456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 30 Molecules || +INITIALIZATION Cycle: 620, 27 Adsorbate Molecules, Total Energy: -863.24717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 27 Molecules || +INITIALIZATION Cycle: 630, 24 Adsorbate Molecules, Total Energy: -1260.55798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 24 Molecules || +INITIALIZATION Cycle: 640, 22 Adsorbate Molecules, Total Energy: -1805.43721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 22 Molecules || +INITIALIZATION Cycle: 650, 25 Adsorbate Molecules, Total Energy: -500.88618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 25 Molecules || +INITIALIZATION Cycle: 660, 21 Adsorbate Molecules, Total Energy: -563.11160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 21 Molecules || +INITIALIZATION Cycle: 670, 24 Adsorbate Molecules, Total Energy: -2202.72938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 24 Molecules || +INITIALIZATION Cycle: 680, 25 Adsorbate Molecules, Total Energy: -1699.97713 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 25 Molecules || +INITIALIZATION Cycle: 690, 24 Adsorbate Molecules, Total Energy: -2441.40790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 24 Molecules || +INITIALIZATION Cycle: 700, 31 Adsorbate Molecules, Total Energy: -1096.53258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 31 Molecules || +INITIALIZATION Cycle: 710, 29 Adsorbate Molecules, Total Energy: -2376.86558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 29 Molecules || +INITIALIZATION Cycle: 720, 26 Adsorbate 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Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 36 Molecules || +INITIALIZATION Cycle: 790, 38 Adsorbate Molecules, Total Energy: -3770.66013 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 38 Molecules || +INITIALIZATION Cycle: 800, 37 Adsorbate Molecules, Total Energy: -1592.68012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 37 Molecules || +INITIALIZATION Cycle: 810, 44 Adsorbate Molecules, Total Energy: -3674.07616 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 44 Molecules || +INITIALIZATION Cycle: 820, 51 Adsorbate Molecules, Total Energy: -1746.89738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 830, 51 Adsorbate Molecules, Total Energy: -4131.90622 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 840, 48 Adsorbate Molecules, Total Energy: -2863.68935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 48 Molecules || +INITIALIZATION Cycle: 850, 48 Adsorbate Molecules, Total Energy: -2627.39002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 48 Molecules || +INITIALIZATION Cycle: 860, 47 Adsorbate Molecules, Total Energy: -3637.17390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 47 Molecules || +INITIALIZATION Cycle: 870, 45 Adsorbate Molecules, Total Energy: -1595.82959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 45 Molecules || +INITIALIZATION Cycle: 880, 45 Adsorbate Molecules, Total Energy: -2064.96293 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 45 Molecules || +INITIALIZATION Cycle: 890, 37 Adsorbate Molecules, Total Energy: -2218.41538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 37 Molecules || +INITIALIZATION Cycle: 900, 36 Adsorbate Molecules, Total Energy: -2076.41189 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 36 Molecules || +INITIALIZATION Cycle: 910, 44 Adsorbate Molecules, Total Energy: -2451.88842 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 44 Molecules || +INITIALIZATION Cycle: 920, 47 Adsorbate Molecules, Total Energy: -2321.36448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 47 Molecules || +INITIALIZATION Cycle: 930, 46 Adsorbate Molecules, Total Energy: -4071.72623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 46 Molecules || +INITIALIZATION Cycle: 940, 45 Adsorbate Molecules, Total Energy: -2679.47967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 45 Molecules || +INITIALIZATION Cycle: 950, 44 Adsorbate Molecules, Total Energy: -1213.73995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 44 Molecules || +INITIALIZATION Cycle: 960, 39 Adsorbate Molecules, Total Energy: -1891.13272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 39 Molecules || +INITIALIZATION Cycle: 970, 45 Adsorbate 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|| Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 46 Molecules || +INITIALIZATION Cycle: 1040, 54 Adsorbate Molecules, Total Energy: -3593.06235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1050, 47 Adsorbate Molecules, Total Energy: -1066.12374 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 47 Molecules || +INITIALIZATION Cycle: 1060, 52 Adsorbate Molecules, Total Energy: -3676.99903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1070, 54 Adsorbate Molecules, Total Energy: -2065.21789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1080, 53 Adsorbate Molecules, Total Energy: -3823.10644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 1090, 52 Adsorbate Molecules, Total Energy: -1787.15211 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1100, 52 Adsorbate Molecules, Total Energy: -2359.58733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1110, 52 Adsorbate Molecules, Total Energy: -2605.10950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1120, 55 Adsorbate Molecules, Total Energy: -3519.73203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 55 Molecules || +INITIALIZATION Cycle: 1130, 54 Adsorbate Molecules, Total Energy: -2141.79308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1140, 62 Adsorbate Molecules, Total Energy: -5020.79113 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 1150, 63 Adsorbate Molecules, Total Energy: -3528.36363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 1160, 61 Adsorbate Molecules, Total Energy: -1868.13521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 61 Molecules || +INITIALIZATION Cycle: 1170, 62 Adsorbate Molecules, Total Energy: -3871.76592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 1180, 51 Adsorbate Molecules, Total Energy: -2582.67958 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 1190, 51 Adsorbate Molecules, Total Energy: -2511.87440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 1200, 57 Adsorbate Molecules, Total Energy: -1904.98209 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 57 Molecules || +INITIALIZATION Cycle: 1210, 54 Adsorbate Molecules, Total Energy: -1483.91428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1220, 51 Adsorbate Molecules, Total Energy: -3431.14416 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 1230, 57 Adsorbate Molecules, Total Energy: -1751.13970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 57 Molecules || +INITIALIZATION Cycle: 1240, 48 Adsorbate Molecules, Total Energy: -3375.89238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 48 Molecules || +INITIALIZATION Cycle: 1250, 44 Adsorbate Molecules, Total Energy: -3198.03254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 44 Molecules || +INITIALIZATION Cycle: 1260, 50 Adsorbate Molecules, Total Energy: -2744.18526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 50 Molecules || +INITIALIZATION Cycle: 1270, 53 Adsorbate Molecules, Total Energy: -4703.61641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 1280, 52 Adsorbate 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-2764.86981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 1350, 58 Adsorbate Molecules, Total Energy: -2698.20474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 1360, 59 Adsorbate Molecules, Total Energy: -3151.80135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 59 Molecules || +INITIALIZATION Cycle: 1370, 54 Adsorbate Molecules, Total Energy: -3064.66467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1380, 46 Adsorbate Molecules, Total Energy: -3092.59833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 46 Molecules || +INITIALIZATION Cycle: 1390, 49 Adsorbate Molecules, Total Energy: -2462.69644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 49 Molecules || +INITIALIZATION Cycle: 1400, 59 Adsorbate Molecules, Total Energy: -3895.81579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 59 Molecules || +INITIALIZATION Cycle: 1410, 53 Adsorbate Molecules, Total Energy: -2519.77642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 1420, 55 Adsorbate Molecules, Total Energy: -3674.55283 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 55 Molecules || +INITIALIZATION Cycle: 1430, 56 Adsorbate Molecules, Total Energy: -3432.65013 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 1440, 62 Adsorbate Molecules, Total Energy: -4464.39546 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 1450, 52 Adsorbate Molecules, Total Energy: -3895.91651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1460, 54 Adsorbate Molecules, Total Energy: -2157.68261 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1470, 54 Adsorbate Molecules, Total Energy: -3422.53881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1480, 52 Adsorbate Molecules, Total Energy: -3973.67085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1490, 52 Adsorbate Molecules, Total Energy: -2239.10084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1500, 51 Adsorbate Molecules, Total Energy: -1354.19226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 1510, 50 Adsorbate Molecules, Total Energy: -3122.24850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 50 Molecules || +INITIALIZATION Cycle: 1520, 55 Adsorbate Molecules, Total Energy: -3852.98708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 55 Molecules || 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Adsorbate Molecules, Total Energy: -2601.95869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 45 Molecules || +INITIALIZATION Cycle: 1600, 53 Adsorbate Molecules, Total Energy: -3965.85680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 1610, 48 Adsorbate Molecules, Total Energy: -2834.39016 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 48 Molecules || +INITIALIZATION Cycle: 1620, 54 Adsorbate Molecules, Total Energy: -4640.85620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1630, 55 Adsorbate Molecules, Total Energy: -4109.84956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 55 Molecules || +INITIALIZATION Cycle: 1640, 48 Adsorbate Molecules, Total Energy: -1851.38623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 48 Molecules || +INITIALIZATION Cycle: 1650, 52 Adsorbate Molecules, Total Energy: -3150.89445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1660, 47 Adsorbate Molecules, Total Energy: -3214.80192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 47 Molecules || +INITIALIZATION Cycle: 1670, 46 Adsorbate Molecules, Total Energy: -3519.78676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 46 Molecules || +INITIALIZATION Cycle: 1680, 47 Adsorbate Molecules, Total Energy: -1563.63089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 47 Molecules || +INITIALIZATION Cycle: 1690, 50 Adsorbate Molecules, Total Energy: -3171.90108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 50 Molecules || +INITIALIZATION Cycle: 1700, 54 Adsorbate Molecules, Total Energy: -3664.39496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1710, 54 Adsorbate Molecules, Total Energy: -1475.61072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1720, 58 Adsorbate Molecules, Total Energy: -3189.34249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 1730, 55 Adsorbate Molecules, Total Energy: -2352.73571 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 55 Molecules || +INITIALIZATION Cycle: 1740, 52 Adsorbate Molecules, Total Energy: -3368.97577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1750, 54 Adsorbate Molecules, Total Energy: -3202.91726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1760, 56 Adsorbate Molecules, Total Energy: -3760.43995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 1770, 53 Adsorbate Molecules, Total Energy: -2479.97158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 1780, 45 Adsorbate Molecules, Total Energy: -958.46290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 45 Molecules || +INITIALIZATION Cycle: 1790, 49 Adsorbate Molecules, Total Energy: -3038.11934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 49 Molecules || +INITIALIZATION Cycle: 1800, 53 Adsorbate Molecules, Total Energy: -3168.89740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 1810, 54 Adsorbate Molecules, Total Energy: -1662.94693 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1820, 48 Adsorbate Molecules, Total Energy: -2238.98699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 48 Molecules || +INITIALIZATION Cycle: 1830, 51 Adsorbate Molecules, Total Energy: -2258.86137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 1840, 51 Adsorbate Molecules, Total Energy: -1584.91909 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 1850, 57 Adsorbate Molecules, Total Energy: -3980.68860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 57 Molecules || +INITIALIZATION Cycle: 1860, 56 Adsorbate Molecules, Total Energy: -3824.19681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 1870, 58 Adsorbate Molecules, Total Energy: -4121.61553 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 1880, 56 Adsorbate Molecules, Total Energy: -3579.25636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 1890, 60 Adsorbate Molecules, Total Energy: -2184.94748 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 1900, 63 Adsorbate Molecules, Total Energy: -2288.98000 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 1910, 54 Adsorbate Molecules, Total Energy: -2165.85096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 1920, 52 Adsorbate Molecules, Total Energy: -3729.95152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 1930, 53 Adsorbate Molecules, Total Energy: -2917.49917 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 1940, 56 Adsorbate Molecules, Total Energy: -4211.31560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 1950, 56 Adsorbate Molecules, Total Energy: -2174.82123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 1960, 56 Adsorbate Molecules, Total Energy: -3676.88969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 1970, 53 Adsorbate Molecules, Total Energy: -3248.76261 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 1980, 59 Adsorbate Molecules, Total Energy: -4300.95615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 59 Molecules || +INITIALIZATION Cycle: 1990, 65 Adsorbate Molecules, Total Energy: -2379.31753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 2000, 60 Adsorbate Molecules, Total Energy: -4533.73218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 2010, 53 Adsorbate Molecules, Total Energy: -1312.14273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 2020, 52 Adsorbate Molecules, Total Energy: -4346.97625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 2030, 54 Adsorbate Molecules, Total Energy: -6911.07115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 2040, 52 Adsorbate Molecules, Total Energy: -3597.01133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 2050, 50 Adsorbate Molecules, Total Energy: -2210.64973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 50 Molecules || +INITIALIZATION Cycle: 2060, 51 Adsorbate Molecules, Total Energy: -4151.60100 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 2070, 47 Adsorbate Molecules, Total Energy: -4097.68213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 47 Molecules || +INITIALIZATION Cycle: 2080, 42 Adsorbate Molecules, Total Energy: -2299.03719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 42 Molecules || +INITIALIZATION Cycle: 2090, 38 Adsorbate Molecules, Total Energy: -1503.80733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 38 Molecules || +INITIALIZATION Cycle: 2100, 48 Adsorbate Molecules, Total Energy: -2708.81060 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 48 Molecules || +INITIALIZATION Cycle: 2110, 48 Adsorbate Molecules, Total Energy: -3113.66424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 48 Molecules || +INITIALIZATION Cycle: 2120, 57 Adsorbate Molecules, Total Energy: -3682.93182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 57 Molecules || +INITIALIZATION Cycle: 2130, 57 Adsorbate Molecules, Total Energy: -4435.17813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 57 Molecules || +INITIALIZATION Cycle: 2140, 62 Adsorbate Molecules, Total Energy: -4409.09186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 2150, 54 Adsorbate Molecules, Total Energy: -3728.97353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 2160, 60 Adsorbate Molecules, Total Energy: -4172.97519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 2170, 52 Adsorbate Molecules, Total Energy: -2732.44584 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 2180, 51 Adsorbate Molecules, Total Energy: -2591.06118 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 2190, 51 Adsorbate Molecules, Total Energy: -3583.38452 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 2200, 62 Adsorbate Molecules, Total Energy: -3300.55183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 2210, 60 Adsorbate Molecules, Total Energy: -2753.32228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 2220, 67 Adsorbate Molecules, Total Energy: -3796.12960 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 2230, 67 Adsorbate Molecules, Total Energy: -3847.59319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 2240, 69 Adsorbate Molecules, Total Energy: -5791.85575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 2250, 71 Adsorbate Molecules, Total Energy: -6292.37182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 2260, 66 Adsorbate Molecules, Total Energy: -4245.79034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 2270, 73 Adsorbate Molecules, Total Energy: -6377.33743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 2280, 71 Adsorbate Molecules, Total Energy: -3087.59675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 2290, 71 Adsorbate Molecules, Total Energy: -3837.53332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 2300, 69 Adsorbate Molecules, Total Energy: -4337.77556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 2310, 67 Adsorbate Molecules, Total Energy: -4720.51723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 2320, 65 Adsorbate Molecules, Total Energy: -1658.63608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 2330, 77 Adsorbate Molecules, Total Energy: -4480.49725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 2340, 70 Adsorbate Molecules, Total Energy: -1580.32198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 2350, 70 Adsorbate Molecules, Total Energy: -4431.23168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 2360, 80 Adsorbate Molecules, Total Energy: -4602.29615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 2370, 92 Adsorbate Molecules, Total Energy: -5639.01379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 2380, 87 Adsorbate Molecules, Total Energy: -6451.26971 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 2390, 94 Adsorbate Molecules, Total Energy: -3532.65579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 2400, 93 Adsorbate Molecules, Total Energy: -6447.97224 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 2410, 91 Adsorbate Molecules, Total Energy: -4840.78905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 2420, 81 Adsorbate Molecules, Total Energy: -6970.26514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 2430, 85 Adsorbate Molecules, Total Energy: -4027.99451 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 2440, 90 Adsorbate Molecules, Total Energy: -3628.54191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 2450, 93 Adsorbate Molecules, Total Energy: -5843.61094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 2460, 89 Adsorbate Molecules, Total Energy: -7077.99829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 2470, 80 Adsorbate Molecules, Total Energy: -7865.74446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 2480, 77 Adsorbate Molecules, Total Energy: -4803.16029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 2490, 72 Adsorbate Molecules, Total Energy: -3846.43810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 2500, 92 Adsorbate Molecules, Total Energy: -7075.02167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 2510, 80 Adsorbate Molecules, Total Energy: -5730.48689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 2520, 84 Adsorbate Molecules, Total Energy: -4211.67567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 2530, 82 Adsorbate Molecules, Total Energy: -5020.75871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 2540, 86 Adsorbate Molecules, Total Energy: -5009.26521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 2550, 78 Adsorbate Molecules, Total Energy: -4530.91728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 2560, 80 Adsorbate Molecules, Total Energy: -5456.25460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 2570, 63 Adsorbate Molecules, Total Energy: -3858.05387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 2580, 59 Adsorbate Molecules, Total Energy: -4670.95314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 59 Molecules || +INITIALIZATION Cycle: 2590, 71 Adsorbate Molecules, Total Energy: -3534.90049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 2600, 67 Adsorbate Molecules, Total Energy: -3050.64491 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 2610, 69 Adsorbate Molecules, Total Energy: -3353.16722 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 2620, 81 Adsorbate Molecules, Total Energy: -4249.10720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 2630, 74 Adsorbate Molecules, Total Energy: -4416.54716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 2640, 65 Adsorbate Molecules, Total Energy: -2796.80845 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 2650, 73 Adsorbate Molecules, Total Energy: -4783.74053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 2660, 72 Adsorbate Molecules, Total Energy: -4758.85755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 2670, 70 Adsorbate Molecules, Total Energy: -2422.15068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 2680, 68 Adsorbate Molecules, Total Energy: -4097.73778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 2690, 65 Adsorbate Molecules, Total Energy: -5604.20318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 2700, 76 Adsorbate Molecules, Total Energy: -5257.90444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 2710, 78 Adsorbate Molecules, Total Energy: -2364.32345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 2720, 83 Adsorbate Molecules, Total Energy: -4226.49134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 2730, 82 Adsorbate Molecules, Total Energy: -5225.20801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 2740, 77 Adsorbate Molecules, Total Energy: -5600.50429 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 2750, 74 Adsorbate Molecules, Total Energy: -4276.74813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 2760, 81 Adsorbate Molecules, Total Energy: -9729.81950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 2770, 81 Adsorbate Molecules, Total Energy: -6583.57851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 2780, 76 Adsorbate Molecules, Total Energy: -2345.96025 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 2790, 78 Adsorbate Molecules, Total Energy: -3709.41335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 2800, 77 Adsorbate Molecules, Total Energy: -5524.86025 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 2810, 83 Adsorbate Molecules, Total Energy: -4910.60657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 2820, 72 Adsorbate Molecules, Total Energy: -4788.91036 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 2830, 73 Adsorbate Molecules, Total Energy: -4944.98342 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 2840, 75 Adsorbate Molecules, Total Energy: -5936.84695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 2850, 80 Adsorbate Molecules, Total Energy: -3929.46578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 2860, 75 Adsorbate Molecules, Total Energy: -3527.44666 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 2870, 77 Adsorbate Molecules, Total Energy: -4481.70833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 2880, 75 Adsorbate Molecules, Total Energy: -4403.98117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 2890, 82 Adsorbate Molecules, Total Energy: -4656.20522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 2900, 81 Adsorbate Molecules, Total Energy: -2969.97164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 2910, 86 Adsorbate Molecules, Total Energy: -6563.63362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 2920, 82 Adsorbate Molecules, Total Energy: -3430.04096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 2930, 81 Adsorbate Molecules, Total Energy: -4512.41217 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 2940, 87 Adsorbate Molecules, Total Energy: -6563.46071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 2950, 93 Adsorbate Molecules, Total Energy: -5399.28580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 2960, 86 Adsorbate Molecules, Total Energy: -3322.84183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 2970, 85 Adsorbate Molecules, Total Energy: -3624.85768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 2980, 91 Adsorbate Molecules, Total Energy: -6862.14966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 2990, 88 Adsorbate Molecules, Total Energy: -4092.53949 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 3000, 90 Adsorbate Molecules, Total Energy: -6643.09834 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 3010, 85 Adsorbate Molecules, Total Energy: -4185.49659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 3020, 86 Adsorbate Molecules, Total Energy: -6409.10556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 3030, 86 Adsorbate Molecules, Total Energy: -3312.63851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 3040, 93 Adsorbate Molecules, Total Energy: -4364.35080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 3050, 96 Adsorbate Molecules, Total Energy: -5631.05094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 3060, 98 Adsorbate Molecules, Total Energy: -5093.71981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 3070, 81 Adsorbate Molecules, Total Energy: -2888.01741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 3080, 87 Adsorbate Molecules, Total Energy: -4798.97061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 3090, 98 Adsorbate Molecules, Total Energy: -5283.81350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 3100, 99 Adsorbate Molecules, Total Energy: -5372.14507 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 3110, 108 Adsorbate Molecules, Total Energy: -3485.83545 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +INITIALIZATION Cycle: 3120, 103 Adsorbate Molecules, Total Energy: -4667.32112 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 3130, 92 Adsorbate Molecules, Total Energy: -5034.99630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 3140, 95 Adsorbate Molecules, Total Energy: -4581.11070 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 3150, 94 Adsorbate Molecules, Total Energy: -4737.39300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 3160, 92 Adsorbate Molecules, Total Energy: -6437.34096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 3170, 96 Adsorbate Molecules, Total Energy: -4879.10148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 3180, 98 Adsorbate Molecules, Total Energy: -5451.38414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 3190, 90 Adsorbate Molecules, Total Energy: -4091.39755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 3200, 97 Adsorbate Molecules, Total Energy: -8046.87835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 3210, 99 Adsorbate Molecules, Total Energy: -4590.01297 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 3220, 104 Adsorbate Molecules, Total Energy: -4355.69138 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 3230, 101 Adsorbate Molecules, Total Energy: -5984.07457 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 3240, 107 Adsorbate Molecules, Total Energy: -3836.08708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +INITIALIZATION Cycle: 3250, 104 Adsorbate Molecules, Total Energy: -4824.00821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 3260, 107 Adsorbate Molecules, Total Energy: -5853.97454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +INITIALIZATION Cycle: 3270, 98 Adsorbate Molecules, Total Energy: -6355.91368 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 3280, 102 Adsorbate Molecules, Total Energy: -4788.90798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 3290, 101 Adsorbate Molecules, Total Energy: -7664.05207 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 3300, 97 Adsorbate Molecules, Total Energy: -7202.54707 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 3310, 97 Adsorbate Molecules, Total Energy: -5172.12454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 3320, 91 Adsorbate Molecules, Total Energy: -3573.03086 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 3330, 97 Adsorbate Molecules, Total Energy: -3675.27963 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 3340, 86 Adsorbate Molecules, Total Energy: -4340.25535 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 3350, 83 Adsorbate Molecules, Total Energy: -5140.74234 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 3360, 91 Adsorbate Molecules, Total Energy: -4732.65245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 3370, 84 Adsorbate Molecules, Total Energy: -5260.66680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 3380, 78 Adsorbate Molecules, Total Energy: -5731.03848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 3390, 80 Adsorbate Molecules, Total Energy: -5477.56190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 3400, 81 Adsorbate Molecules, Total Energy: -2872.08324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 3410, 71 Adsorbate Molecules, Total Energy: -3043.86095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 3420, 78 Adsorbate Molecules, Total Energy: -4242.28214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 3430, 81 Adsorbate Molecules, Total Energy: -7654.44257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 3440, 78 Adsorbate Molecules, Total Energy: -4193.15560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 3450, 70 Adsorbate Molecules, Total Energy: -5083.56042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 3460, 75 Adsorbate Molecules, Total Energy: -4885.49621 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 3470, 80 Adsorbate Molecules, Total Energy: -7039.50678 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 3480, 83 Adsorbate Molecules, Total Energy: -7844.98298 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 3490, 84 Adsorbate Molecules, Total Energy: -4063.56126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 3500, 83 Adsorbate Molecules, Total Energy: -6546.40558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 3510, 80 Adsorbate Molecules, Total Energy: -2973.26630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 3520, 66 Adsorbate Molecules, Total Energy: -3474.80793 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 3530, 76 Adsorbate Molecules, Total Energy: -4173.62403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 3540, 71 Adsorbate Molecules, Total Energy: -3449.74702 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 3550, 71 Adsorbate Molecules, Total Energy: -2974.67710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 3560, 73 Adsorbate Molecules, Total Energy: -4431.72999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 3570, 70 Adsorbate Molecules, Total Energy: -5028.42198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 3580, 72 Adsorbate Molecules, Total Energy: -3732.05392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 3590, 74 Adsorbate Molecules, Total Energy: -3287.07526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 3600, 74 Adsorbate Molecules, Total Energy: -5423.07633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 3610, 68 Adsorbate Molecules, Total Energy: -3996.96397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 3620, 71 Adsorbate Molecules, Total Energy: -4295.14184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 3630, 74 Adsorbate Molecules, Total Energy: -5330.77389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 3640, 77 Adsorbate Molecules, Total Energy: -5572.54565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 3650, 79 Adsorbate Molecules, Total Energy: -5027.06045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 3660, 80 Adsorbate Molecules, Total Energy: -2872.44520 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 3670, 74 Adsorbate Molecules, Total Energy: -2614.27169 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 3680, 61 Adsorbate Molecules, Total Energy: -3411.65840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 61 Molecules || +INITIALIZATION Cycle: 3690, 64 Adsorbate Molecules, Total Energy: -3163.11926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 3700, 65 Adsorbate Molecules, Total Energy: -3842.11710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 3710, 65 Adsorbate Molecules, Total Energy: -4558.56574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 3720, 65 Adsorbate Molecules, Total Energy: -5315.09810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 3730, 64 Adsorbate Molecules, Total Energy: -5236.97860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 3740, 72 Adsorbate Molecules, Total Energy: -4579.25154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 3750, 63 Adsorbate Molecules, Total Energy: -2960.69376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 3760, 64 Adsorbate Molecules, Total Energy: -3738.52605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 3770, 62 Adsorbate Molecules, Total Energy: -4245.93005 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 3780, 64 Adsorbate Molecules, Total Energy: -3559.78940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 3790, 63 Adsorbate Molecules, Total Energy: -1856.92473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 3800, 64 Adsorbate Molecules, Total Energy: -1288.90565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 3810, 67 Adsorbate Molecules, Total Energy: -3993.15235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 3820, 66 Adsorbate Molecules, Total Energy: -5778.15819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 3830, 63 Adsorbate Molecules, Total Energy: -4052.66351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 3840, 67 Adsorbate Molecules, Total Energy: -4468.30281 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 3850, 70 Adsorbate Molecules, Total Energy: -4310.60720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 3860, 69 Adsorbate Molecules, Total Energy: -3779.42683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 3870, 70 Adsorbate Molecules, Total Energy: -4333.84761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 3880, 70 Adsorbate Molecules, Total Energy: -3882.36777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 3890, 74 Adsorbate Molecules, Total Energy: -4647.95693 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 3900, 73 Adsorbate Molecules, Total Energy: -5138.28412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 3910, 77 Adsorbate Molecules, Total Energy: -4026.22095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 3920, 83 Adsorbate Molecules, Total Energy: -4193.06472 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 3930, 73 Adsorbate Molecules, Total Energy: -3734.53569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 3940, 75 Adsorbate Molecules, Total Energy: -3566.47502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 3950, 68 Adsorbate Molecules, Total Energy: -3662.14452 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 3960, 67 Adsorbate Molecules, Total Energy: -4904.50608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 3970, 75 Adsorbate Molecules, Total Energy: -3778.93028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 3980, 76 Adsorbate Molecules, Total Energy: -4393.07194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 3990, 80 Adsorbate Molecules, Total Energy: -3079.55731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 4000, 78 Adsorbate Molecules, Total Energy: -4214.70852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 4010, 76 Adsorbate Molecules, Total Energy: -4255.77265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 4020, 82 Adsorbate Molecules, Total Energy: -4046.20180 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 4030, 76 Adsorbate Molecules, Total Energy: -2789.14131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 4040, 74 Adsorbate Molecules, Total Energy: -4453.02204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 4050, 78 Adsorbate Molecules, Total Energy: -3905.71708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 4060, 81 Adsorbate Molecules, Total Energy: -5013.84137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 4070, 71 Adsorbate Molecules, Total Energy: -4102.22622 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 4080, 73 Adsorbate Molecules, Total Energy: -2848.08698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 4090, 72 Adsorbate Molecules, Total Energy: -4476.22134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 4100, 74 Adsorbate Molecules, Total Energy: -2981.32759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 4110, 73 Adsorbate Molecules, Total Energy: -4658.27750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 4120, 69 Adsorbate Molecules, Total Energy: -4469.22094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 4130, 68 Adsorbate Molecules, Total Energy: -3611.45085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 4140, 71 Adsorbate Molecules, Total Energy: -2960.40497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 4150, 61 Adsorbate Molecules, Total Energy: -6047.28003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 61 Molecules || +INITIALIZATION Cycle: 4160, 71 Adsorbate Molecules, Total Energy: -4389.33423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 4170, 74 Adsorbate Molecules, Total Energy: -3157.78499 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 4180, 59 Adsorbate Molecules, Total Energy: -2389.57152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 59 Molecules || +INITIALIZATION Cycle: 4190, 70 Adsorbate Molecules, Total Energy: -5189.05278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 4200, 59 Adsorbate Molecules, Total Energy: -3141.77459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 59 Molecules || +INITIALIZATION Cycle: 4210, 73 Adsorbate Molecules, Total Energy: -3528.18059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 4220, 81 Adsorbate Molecules, Total Energy: -4681.79227 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 4230, 83 Adsorbate Molecules, Total Energy: -3526.35009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 4240, 79 Adsorbate Molecules, Total Energy: -3662.96784 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 4250, 75 Adsorbate Molecules, Total Energy: -3953.86797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 4260, 71 Adsorbate Molecules, Total Energy: -2503.65288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 4270, 75 Adsorbate Molecules, Total Energy: -3833.99134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 4280, 80 Adsorbate Molecules, Total Energy: -5355.02618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 4290, 85 Adsorbate Molecules, Total Energy: -5740.56131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 4300, 76 Adsorbate Molecules, Total Energy: -5484.07070 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 4310, 83 Adsorbate Molecules, Total Energy: -4962.54488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 4320, 85 Adsorbate Molecules, Total Energy: -5365.11799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 4330, 83 Adsorbate Molecules, Total Energy: -5559.97063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 4340, 87 Adsorbate Molecules, Total Energy: -2874.13814 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 4350, 79 Adsorbate Molecules, Total Energy: -2060.62059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 4360, 87 Adsorbate Molecules, Total Energy: -5233.27684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 4370, 77 Adsorbate Molecules, Total Energy: -5992.12733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 4380, 84 Adsorbate Molecules, Total Energy: -4390.61522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 4390, 81 Adsorbate Molecules, Total Energy: -6741.57910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 4400, 75 Adsorbate Molecules, Total Energy: -2679.62600 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 4410, 79 Adsorbate Molecules, Total Energy: -3596.44855 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 4420, 87 Adsorbate Molecules, Total Energy: -5053.59408 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 4430, 82 Adsorbate Molecules, Total Energy: -5586.53544 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 4440, 86 Adsorbate Molecules, Total Energy: -5749.50344 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 4450, 85 Adsorbate Molecules, Total Energy: -3045.43396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 4460, 82 Adsorbate Molecules, Total Energy: -5080.51262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 4470, 83 Adsorbate Molecules, Total Energy: -4539.01393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 4480, 75 Adsorbate Molecules, Total Energy: -1857.57993 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 4490, 83 Adsorbate Molecules, Total Energy: -2952.60891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 4500, 86 Adsorbate Molecules, Total Energy: -3688.68633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 4510, 83 Adsorbate Molecules, Total Energy: -5225.51669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 4520, 84 Adsorbate Molecules, Total Energy: -5964.82540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 4530, 76 Adsorbate Molecules, Total Energy: -3356.01705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 4540, 86 Adsorbate Molecules, Total Energy: -5830.95899 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 4550, 83 Adsorbate Molecules, Total Energy: -4109.34857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 4560, 81 Adsorbate Molecules, Total Energy: -3303.22513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 4570, 75 Adsorbate Molecules, Total Energy: -4509.47704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 4580, 76 Adsorbate Molecules, Total Energy: -2365.09240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 4590, 74 Adsorbate Molecules, Total Energy: -2796.32072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 4600, 75 Adsorbate Molecules, Total Energy: -5297.75833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 4610, 74 Adsorbate Molecules, Total Energy: -4082.98770 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 4620, 69 Adsorbate Molecules, Total Energy: -3420.83125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 4630, 76 Adsorbate Molecules, Total Energy: -2879.65018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 4640, 76 Adsorbate Molecules, Total Energy: -2875.46238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 4650, 68 Adsorbate Molecules, Total Energy: -2345.98656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 4660, 72 Adsorbate Molecules, Total Energy: -2544.71073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 4670, 73 Adsorbate Molecules, Total Energy: -4667.07907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 4680, 73 Adsorbate Molecules, Total Energy: -4901.16483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 4690, 73 Adsorbate Molecules, Total Energy: -4938.91106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 4700, 76 Adsorbate Molecules, Total Energy: -4112.44242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 4710, 84 Adsorbate Molecules, Total Energy: -5941.95736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 4720, 92 Adsorbate Molecules, Total Energy: -5784.68312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 4730, 94 Adsorbate Molecules, Total Energy: -4280.22114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 4740, 93 Adsorbate Molecules, Total Energy: -5102.48871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 4750, 88 Adsorbate Molecules, Total Energy: -5233.66063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 4760, 87 Adsorbate Molecules, Total Energy: -5624.74603 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 4770, 98 Adsorbate Molecules, Total Energy: -7281.14960 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 4780, 100 Adsorbate Molecules, Total Energy: -9201.60399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 4790, 104 Adsorbate Molecules, Total Energy: -6399.36497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 4800, 99 Adsorbate Molecules, Total Energy: -7144.11115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 4810, 99 Adsorbate Molecules, Total Energy: -6206.75310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 4820, 90 Adsorbate Molecules, Total Energy: -6178.53767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 4830, 91 Adsorbate Molecules, Total Energy: -3235.79928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 4840, 91 Adsorbate Molecules, Total Energy: -5565.13871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 4850, 82 Adsorbate Molecules, Total Energy: -4395.91737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 4860, 99 Adsorbate Molecules, Total Energy: -4888.12720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 4870, 102 Adsorbate Molecules, Total Energy: -3970.31329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 4880, 103 Adsorbate Molecules, Total Energy: -5258.60874 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 4890, 97 Adsorbate Molecules, Total Energy: -4974.53614 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 4900, 93 Adsorbate Molecules, Total Energy: -7671.81238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 4910, 93 Adsorbate Molecules, Total Energy: -3673.87335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 4920, 95 Adsorbate Molecules, Total Energy: -4633.55414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 4930, 101 Adsorbate Molecules, Total Energy: -4307.99365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 4940, 97 Adsorbate Molecules, Total Energy: -4694.51269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 4950, 92 Adsorbate Molecules, Total Energy: -6471.38756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 4960, 94 Adsorbate Molecules, Total Energy: -5858.28604 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 4970, 92 Adsorbate Molecules, Total Energy: -7548.76132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 4980, 94 Adsorbate Molecules, Total Energy: -5775.70652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 4990, 96 Adsorbate Molecules, Total Energy: -6917.80220 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 5000, 97 Adsorbate Molecules, Total Energy: -8797.25259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 5010, 97 Adsorbate Molecules, Total Energy: -8875.59429 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 5020, 102 Adsorbate Molecules, Total Energy: -5064.69969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 5030, 114 Adsorbate Molecules, Total Energy: -8870.71365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 5040, 108 Adsorbate Molecules, Total Energy: -7742.56282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +INITIALIZATION Cycle: 5050, 116 Adsorbate Molecules, Total Energy: -8889.17404 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 5060, 104 Adsorbate Molecules, Total Energy: -6738.97369 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 5070, 104 Adsorbate Molecules, Total Energy: -6832.38272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 5080, 106 Adsorbate Molecules, Total Energy: -4676.92900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 5090, 92 Adsorbate Molecules, Total Energy: -6523.25489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 5100, 93 Adsorbate Molecules, Total Energy: -6088.50833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 5110, 99 Adsorbate Molecules, Total Energy: -4665.86265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 5120, 94 Adsorbate Molecules, Total Energy: -4925.16151 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 5130, 97 Adsorbate Molecules, Total Energy: -3460.65307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 5140, 97 Adsorbate Molecules, Total Energy: -4973.14622 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 5150, 103 Adsorbate Molecules, Total Energy: -10434.47287 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 5160, 98 Adsorbate Molecules, Total Energy: -4645.31953 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 5170, 106 Adsorbate Molecules, Total Energy: -6937.12412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 5180, 101 Adsorbate Molecules, Total Energy: -6363.97018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 5190, 105 Adsorbate Molecules, Total Energy: -6644.82991 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +INITIALIZATION Cycle: 5200, 108 Adsorbate Molecules, Total Energy: -7559.66291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +INITIALIZATION Cycle: 5210, 105 Adsorbate Molecules, Total Energy: -5617.00467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +INITIALIZATION Cycle: 5220, 100 Adsorbate Molecules, Total Energy: -6547.39066 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 5230, 103 Adsorbate Molecules, Total Energy: -5282.59208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 5240, 114 Adsorbate Molecules, Total Energy: -5949.05947 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 5250, 116 Adsorbate Molecules, Total Energy: -4726.18446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 5260, 104 Adsorbate Molecules, Total Energy: -6777.44210 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 5270, 101 Adsorbate Molecules, Total Energy: -4976.83371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 5280, 94 Adsorbate Molecules, Total Energy: -5045.21841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 5290, 98 Adsorbate Molecules, Total Energy: -3432.80933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 5300, 96 Adsorbate Molecules, Total Energy: -4209.12659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 5310, 92 Adsorbate Molecules, Total Energy: -7672.15989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 5320, 97 Adsorbate Molecules, Total Energy: -7679.55904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 5330, 99 Adsorbate Molecules, Total Energy: -3714.81957 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 5340, 104 Adsorbate Molecules, Total Energy: -5639.14042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 5350, 111 Adsorbate Molecules, Total Energy: -7938.04291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +INITIALIZATION Cycle: 5360, 100 Adsorbate Molecules, Total Energy: -7299.86536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 5370, 101 Adsorbate Molecules, Total Energy: -6426.78361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 5380, 92 Adsorbate Molecules, Total Energy: -2759.38112 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 5390, 89 Adsorbate Molecules, Total Energy: -6837.40076 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 5400, 97 Adsorbate Molecules, Total Energy: -7783.47839 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 5410, 96 Adsorbate Molecules, Total Energy: -6229.15160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 5420, 95 Adsorbate Molecules, Total Energy: -4392.37158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 5430, 89 Adsorbate Molecules, Total Energy: -3750.93425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 5440, 96 Adsorbate Molecules, Total Energy: -5580.12453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 5450, 100 Adsorbate Molecules, Total Energy: -6491.77106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 5460, 90 Adsorbate Molecules, Total Energy: -4254.18841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 5470, 95 Adsorbate Molecules, Total Energy: -7146.72644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 5480, 99 Adsorbate Molecules, Total Energy: -7980.77706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 5490, 95 Adsorbate Molecules, Total Energy: -8187.60799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 5500, 97 Adsorbate Molecules, Total Energy: -8543.13746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 5510, 99 Adsorbate Molecules, Total Energy: -5810.60899 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 5520, 91 Adsorbate Molecules, Total Energy: -5457.27125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 5530, 96 Adsorbate Molecules, Total Energy: -4488.79895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 5540, 94 Adsorbate Molecules, Total Energy: -5235.03328 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 5550, 93 Adsorbate Molecules, Total Energy: -3566.38017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 5560, 93 Adsorbate Molecules, Total Energy: -5276.53228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 5570, 103 Adsorbate Molecules, Total Energy: -5187.32915 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 5580, 106 Adsorbate Molecules, Total Energy: -6892.74974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 5590, 106 Adsorbate Molecules, Total Energy: -5567.42514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 5600, 104 Adsorbate Molecules, Total Energy: -7111.93011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 5610, 102 Adsorbate Molecules, Total Energy: -5544.41759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 5620, 92 Adsorbate Molecules, Total Energy: -5944.79414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 5630, 88 Adsorbate Molecules, Total Energy: -4668.83547 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 5640, 83 Adsorbate Molecules, Total Energy: -5649.16714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 5650, 80 Adsorbate Molecules, Total Energy: -2986.33687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 5660, 81 Adsorbate Molecules, Total Energy: -4264.04566 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 5670, 91 Adsorbate Molecules, Total Energy: -10159.80728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 5680, 80 Adsorbate Molecules, Total Energy: -4940.53340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 5690, 82 Adsorbate Molecules, Total Energy: -5675.10933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 5700, 85 Adsorbate Molecules, Total Energy: -4328.68669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 5710, 85 Adsorbate Molecules, Total Energy: -7792.06314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 5720, 89 Adsorbate Molecules, Total Energy: -5682.06201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 5730, 94 Adsorbate Molecules, Total Energy: -8557.51683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 5740, 95 Adsorbate Molecules, Total Energy: -5055.38888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 5750, 86 Adsorbate Molecules, Total Energy: -4487.88182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 5760, 85 Adsorbate Molecules, Total Energy: -6611.83164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 5770, 90 Adsorbate Molecules, Total Energy: -8323.00011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 5780, 75 Adsorbate Molecules, Total Energy: -3154.46472 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 5790, 71 Adsorbate Molecules, Total Energy: -2735.55524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 5800, 72 Adsorbate Molecules, Total Energy: -3437.83330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 5810, 72 Adsorbate Molecules, Total Energy: -5306.88287 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 5820, 70 Adsorbate Molecules, Total Energy: -4227.04810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 5830, 66 Adsorbate Molecules, Total Energy: -3207.12175 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 5840, 72 Adsorbate Molecules, Total Energy: -2677.28576 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 5850, 73 Adsorbate Molecules, Total Energy: -5900.18821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 5860, 75 Adsorbate Molecules, Total Energy: -4625.75679 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 5870, 77 Adsorbate Molecules, Total Energy: -5078.80624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 5880, 70 Adsorbate Molecules, Total Energy: -4548.04612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 5890, 72 Adsorbate Molecules, Total Energy: -4245.88772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 5900, 76 Adsorbate Molecules, Total Energy: -2315.35944 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 5910, 82 Adsorbate Molecules, Total Energy: -3050.15831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 5920, 81 Adsorbate Molecules, Total Energy: -5220.45767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 5930, 82 Adsorbate Molecules, Total Energy: -3470.81365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 5940, 79 Adsorbate Molecules, Total Energy: -3530.66239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 5950, 77 Adsorbate Molecules, Total Energy: -3176.72173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 5960, 81 Adsorbate Molecules, Total Energy: -5412.41998 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 5970, 81 Adsorbate Molecules, Total Energy: -4089.80881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 5980, 84 Adsorbate Molecules, Total Energy: -4114.19341 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 5990, 77 Adsorbate Molecules, Total Energy: -4022.69886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 6000, 77 Adsorbate Molecules, Total Energy: -5895.27854 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 6010, 78 Adsorbate Molecules, Total Energy: -5431.49756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 6020, 80 Adsorbate Molecules, Total Energy: -8318.43765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 6030, 81 Adsorbate Molecules, Total Energy: -5401.67263 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 6040, 84 Adsorbate Molecules, Total Energy: -6252.79173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 6050, 79 Adsorbate Molecules, Total Energy: -3153.87337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 6060, 76 Adsorbate Molecules, Total Energy: -5245.91637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 6070, 84 Adsorbate Molecules, Total Energy: -1945.04264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 6080, 78 Adsorbate Molecules, Total Energy: -3315.75124 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 6090, 75 Adsorbate Molecules, Total Energy: -4884.77586 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 6100, 77 Adsorbate Molecules, Total Energy: -4304.32444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 6110, 80 Adsorbate Molecules, Total Energy: -2304.19897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 6120, 71 Adsorbate Molecules, Total Energy: -3765.67035 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 6130, 63 Adsorbate Molecules, Total Energy: -3656.20428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 6140, 60 Adsorbate Molecules, Total Energy: -3208.20226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 6150, 56 Adsorbate Molecules, Total Energy: -3002.74425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 6160, 58 Adsorbate Molecules, Total Energy: -4060.90554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 6170, 64 Adsorbate Molecules, Total Energy: -3929.07900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 6180, 60 Adsorbate Molecules, Total Energy: -2916.46630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 6190, 56 Adsorbate Molecules, Total Energy: -2484.86618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 6200, 58 Adsorbate Molecules, Total Energy: -2649.93279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 6210, 67 Adsorbate Molecules, Total Energy: -5999.30567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 6220, 77 Adsorbate Molecules, Total Energy: -4164.92172 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 6230, 79 Adsorbate Molecules, Total Energy: -4292.80134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 6240, 79 Adsorbate Molecules, Total Energy: -4719.39274 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 6250, 78 Adsorbate Molecules, Total Energy: -5280.05473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 6260, 80 Adsorbate Molecules, Total Energy: -5562.26156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 6270, 67 Adsorbate Molecules, Total Energy: -4242.74873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 6280, 66 Adsorbate Molecules, Total Energy: -4348.99389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 6290, 60 Adsorbate Molecules, Total Energy: -2096.24918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 6300, 59 Adsorbate Molecules, Total Energy: -3279.34309 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 59 Molecules || +INITIALIZATION Cycle: 6310, 66 Adsorbate Molecules, Total Energy: -3851.25392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 6320, 67 Adsorbate Molecules, Total Energy: -5178.05215 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 6330, 69 Adsorbate Molecules, Total Energy: -4129.74851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 6340, 73 Adsorbate Molecules, Total Energy: -4042.02294 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 6350, 81 Adsorbate Molecules, Total Energy: -4304.22756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 6360, 83 Adsorbate Molecules, Total Energy: -4140.70595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 6370, 84 Adsorbate Molecules, Total Energy: -3598.05729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 6380, 88 Adsorbate Molecules, Total Energy: -5581.72558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 6390, 83 Adsorbate Molecules, Total Energy: -6141.58994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 6400, 79 Adsorbate Molecules, Total Energy: -5939.50684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 6410, 81 Adsorbate Molecules, Total Energy: -4120.41290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 6420, 75 Adsorbate Molecules, Total Energy: -4661.52404 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 6430, 80 Adsorbate Molecules, Total Energy: -3700.65012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 6440, 78 Adsorbate Molecules, Total Energy: -3412.90593 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 6450, 76 Adsorbate Molecules, Total Energy: -4865.13748 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 6460, 71 Adsorbate Molecules, Total Energy: -4626.33885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 6470, 91 Adsorbate Molecules, Total Energy: -5823.59646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 6480, 84 Adsorbate Molecules, Total Energy: -4727.12357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 6490, 83 Adsorbate Molecules, Total Energy: -3273.78557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 6500, 92 Adsorbate Molecules, Total Energy: -3453.81228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 6510, 87 Adsorbate Molecules, Total Energy: -4652.32762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 6520, 85 Adsorbate Molecules, Total Energy: -4304.33781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 6530, 88 Adsorbate Molecules, Total Energy: -8895.48134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 6540, 85 Adsorbate Molecules, Total Energy: -7102.64676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 6550, 78 Adsorbate Molecules, Total Energy: -3384.08804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 6560, 90 Adsorbate Molecules, Total Energy: -3807.78999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 6570, 89 Adsorbate Molecules, Total Energy: -4668.91448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 6580, 94 Adsorbate Molecules, Total Energy: -3466.22402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 6590, 93 Adsorbate Molecules, Total Energy: -6094.12528 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 6600, 97 Adsorbate Molecules, Total Energy: -5236.37158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 6610, 81 Adsorbate Molecules, Total Energy: -5736.63251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 6620, 79 Adsorbate Molecules, Total Energy: -4409.90766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 6630, 87 Adsorbate Molecules, Total Energy: -1654.48932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 6640, 73 Adsorbate Molecules, Total Energy: -2736.38481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 6650, 79 Adsorbate Molecules, Total Energy: -6109.47755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 6660, 83 Adsorbate Molecules, Total Energy: -3607.28814 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 6670, 82 Adsorbate Molecules, Total Energy: -4824.86635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 6680, 89 Adsorbate Molecules, Total Energy: -6273.72397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 6690, 91 Adsorbate Molecules, Total Energy: -5402.16338 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 6700, 83 Adsorbate Molecules, Total Energy: -5990.83403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 6710, 92 Adsorbate Molecules, Total Energy: -6092.65053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 6720, 88 Adsorbate Molecules, Total Energy: -6748.94099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 6730, 83 Adsorbate Molecules, Total Energy: -4221.79029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 6740, 75 Adsorbate Molecules, Total Energy: -2464.15942 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 6750, 74 Adsorbate Molecules, Total Energy: -4129.18135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 6760, 69 Adsorbate Molecules, Total Energy: -3435.34790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 6770, 68 Adsorbate Molecules, Total Energy: -2168.12556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 6780, 69 Adsorbate Molecules, Total Energy: -2858.00667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 6790, 67 Adsorbate Molecules, Total Energy: -4408.60656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 6800, 69 Adsorbate Molecules, Total Energy: -4756.51351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 6810, 70 Adsorbate Molecules, Total Energy: -3325.61771 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 6820, 82 Adsorbate Molecules, Total Energy: -3848.14474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 6830, 80 Adsorbate Molecules, Total Energy: -4879.98633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 6840, 72 Adsorbate Molecules, Total Energy: -4699.80276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 6850, 70 Adsorbate Molecules, Total Energy: -3963.23850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 6860, 66 Adsorbate Molecules, Total Energy: -2836.66835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 6870, 67 Adsorbate Molecules, Total Energy: -3524.81550 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 6880, 66 Adsorbate Molecules, Total Energy: -3333.34993 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 6890, 72 Adsorbate Molecules, Total Energy: -3575.79845 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 6900, 65 Adsorbate Molecules, Total Energy: -2914.17229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 6910, 66 Adsorbate Molecules, Total Energy: -4804.24562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 6920, 70 Adsorbate Molecules, Total Energy: -3286.33619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 6930, 79 Adsorbate Molecules, Total Energy: -3052.58245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 6940, 67 Adsorbate Molecules, Total Energy: -1863.36375 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 6950, 67 Adsorbate Molecules, Total Energy: -4365.28151 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 6960, 69 Adsorbate Molecules, Total Energy: -3495.24964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 6970, 74 Adsorbate Molecules, Total Energy: -3842.76755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 6980, 73 Adsorbate Molecules, Total Energy: -3857.59952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 6990, 73 Adsorbate Molecules, Total Energy: -5216.74403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 7000, 79 Adsorbate Molecules, Total Energy: -5718.40083 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 7010, 83 Adsorbate Molecules, Total Energy: -3260.49019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 7020, 97 Adsorbate Molecules, Total Energy: -5170.73577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 7030, 91 Adsorbate Molecules, Total Energy: -4140.97699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 7040, 91 Adsorbate Molecules, Total Energy: -3431.07737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 7050, 80 Adsorbate Molecules, Total Energy: -4418.27126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 7060, 81 Adsorbate Molecules, Total Energy: -3878.51511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 7070, 86 Adsorbate Molecules, Total Energy: -3828.14526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 7080, 76 Adsorbate Molecules, Total Energy: -4244.63214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 7090, 83 Adsorbate Molecules, Total Energy: -4537.98519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 7100, 80 Adsorbate Molecules, Total Energy: -3698.95028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 7110, 84 Adsorbate Molecules, Total Energy: -4197.21218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 7120, 86 Adsorbate Molecules, Total Energy: -5450.97182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 7130, 100 Adsorbate Molecules, Total Energy: -5485.29938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 7140, 94 Adsorbate Molecules, Total Energy: -6684.87674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 7150, 86 Adsorbate Molecules, Total Energy: -7333.69306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 7160, 91 Adsorbate Molecules, Total Energy: -4951.23522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 7170, 97 Adsorbate Molecules, Total Energy: -5842.25875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 7180, 92 Adsorbate Molecules, Total Energy: -4030.70705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 7190, 100 Adsorbate Molecules, Total Energy: -5206.32767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 7200, 105 Adsorbate Molecules, Total Energy: -3855.88768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +INITIALIZATION Cycle: 7210, 101 Adsorbate Molecules, Total Energy: -7306.79148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 7220, 98 Adsorbate Molecules, Total Energy: -5450.50694 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 7230, 99 Adsorbate Molecules, Total Energy: -5460.48148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 7240, 89 Adsorbate Molecules, Total Energy: -5359.96463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 7250, 82 Adsorbate Molecules, Total Energy: -3623.09906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 7260, 94 Adsorbate Molecules, Total Energy: -3704.52481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 7270, 86 Adsorbate Molecules, Total Energy: -4832.32944 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 7280, 72 Adsorbate Molecules, Total Energy: -1686.86504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 7290, 65 Adsorbate Molecules, Total Energy: -1551.01690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 7300, 76 Adsorbate Molecules, Total Energy: -3841.55527 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 7310, 78 Adsorbate Molecules, Total Energy: -2943.25204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 7320, 77 Adsorbate Molecules, Total Energy: -3358.63649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 7330, 85 Adsorbate Molecules, Total Energy: -4582.06592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 7340, 93 Adsorbate Molecules, Total Energy: -5002.36165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 7350, 91 Adsorbate Molecules, Total Energy: -6980.48090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 7360, 103 Adsorbate Molecules, Total Energy: -5676.07831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 7370, 95 Adsorbate Molecules, Total Energy: -5133.30795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 7380, 85 Adsorbate Molecules, Total Energy: -4763.86021 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 7390, 90 Adsorbate Molecules, Total Energy: -5733.75643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 7400, 88 Adsorbate Molecules, Total Energy: -5126.35913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 7410, 87 Adsorbate Molecules, Total Energy: -4636.09434 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 7420, 94 Adsorbate Molecules, Total Energy: -3897.21557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 7430, 98 Adsorbate Molecules, Total Energy: -5772.52045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 7440, 92 Adsorbate Molecules, Total Energy: -5627.12269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 7450, 91 Adsorbate Molecules, Total Energy: -5167.33040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 7460, 91 Adsorbate Molecules, Total Energy: -4504.35069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 7470, 95 Adsorbate Molecules, Total Energy: -6279.73745 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 7480, 97 Adsorbate Molecules, Total Energy: -4536.35957 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 7490, 98 Adsorbate Molecules, Total Energy: -6014.78063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 7500, 99 Adsorbate Molecules, Total Energy: -5290.87521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 7510, 105 Adsorbate Molecules, Total Energy: -6937.10147 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +INITIALIZATION Cycle: 7520, 98 Adsorbate Molecules, Total Energy: -5404.18778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 7530, 90 Adsorbate Molecules, Total Energy: -5750.52456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 7540, 95 Adsorbate Molecules, Total Energy: -7213.40340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 7550, 92 Adsorbate Molecules, Total Energy: -4640.99787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 7560, 89 Adsorbate Molecules, Total Energy: -4390.85832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 7570, 92 Adsorbate Molecules, Total Energy: -4927.13071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 7580, 95 Adsorbate Molecules, Total Energy: -4915.31083 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 7590, 97 Adsorbate Molecules, Total Energy: -4033.47940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 7600, 98 Adsorbate Molecules, Total Energy: -7087.56739 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 7610, 110 Adsorbate Molecules, Total Energy: -6212.73804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +INITIALIZATION Cycle: 7620, 115 Adsorbate Molecules, Total Energy: -7485.18121 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 7630, 122 Adsorbate Molecules, Total Energy: -7472.49920 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 7640, 114 Adsorbate Molecules, Total Energy: -5731.10461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 7650, 101 Adsorbate Molecules, Total Energy: -4915.10948 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 7660, 97 Adsorbate Molecules, Total Energy: -4036.25931 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 7670, 99 Adsorbate Molecules, Total Energy: -5580.06744 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 7680, 96 Adsorbate Molecules, Total Energy: -6866.12235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 7690, 106 Adsorbate Molecules, Total Energy: -7037.06180 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 7700, 114 Adsorbate Molecules, Total Energy: -9063.85104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 7710, 103 Adsorbate Molecules, Total Energy: -6203.05179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 7720, 96 Adsorbate Molecules, Total Energy: -5956.97851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 7730, 89 Adsorbate Molecules, Total Energy: -5160.84058 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 7740, 81 Adsorbate Molecules, Total Energy: -4891.86974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 7750, 84 Adsorbate Molecules, Total Energy: -5842.12480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 7760, 84 Adsorbate Molecules, Total Energy: -5945.95314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 7770, 85 Adsorbate Molecules, Total Energy: -7229.63953 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 7780, 82 Adsorbate Molecules, Total Energy: -4393.71642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 7790, 68 Adsorbate Molecules, Total Energy: -4400.12027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 7800, 68 Adsorbate Molecules, Total Energy: -4719.89082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 7810, 74 Adsorbate Molecules, Total Energy: -4985.09034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 7820, 81 Adsorbate Molecules, Total Energy: -5410.86877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 7830, 82 Adsorbate Molecules, Total Energy: -5787.05215 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 7840, 84 Adsorbate Molecules, Total Energy: -5605.51178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 7850, 90 Adsorbate Molecules, Total Energy: -4536.10711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 7860, 92 Adsorbate Molecules, Total Energy: -8243.84032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 7870, 100 Adsorbate Molecules, Total Energy: -9794.89023 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 7880, 106 Adsorbate Molecules, Total Energy: -5991.66352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 7890, 100 Adsorbate Molecules, Total Energy: -6294.08313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 7900, 89 Adsorbate Molecules, Total Energy: -5827.83373 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 7910, 91 Adsorbate Molecules, Total Energy: -4353.13052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 7920, 88 Adsorbate Molecules, Total Energy: -8032.95722 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 7930, 84 Adsorbate Molecules, Total Energy: -4406.84720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 7940, 83 Adsorbate Molecules, Total Energy: -4196.81742 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 7950, 75 Adsorbate Molecules, Total Energy: -3633.20015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 7960, 74 Adsorbate Molecules, Total Energy: -4172.78895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 7970, 82 Adsorbate Molecules, Total Energy: -5849.27783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 7980, 85 Adsorbate Molecules, Total Energy: -5141.55047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 7990, 81 Adsorbate Molecules, Total Energy: -3706.83208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 8000, 79 Adsorbate Molecules, Total Energy: -6020.78207 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 8010, 82 Adsorbate Molecules, Total Energy: -4695.80451 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 8020, 76 Adsorbate Molecules, Total Energy: -4833.36085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 8030, 73 Adsorbate Molecules, Total Energy: -6325.00294 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 8040, 77 Adsorbate Molecules, Total Energy: -6098.16136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 8050, 77 Adsorbate Molecules, Total Energy: -2825.95450 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 8060, 78 Adsorbate Molecules, Total Energy: -3673.75723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 8070, 78 Adsorbate Molecules, Total Energy: -4501.97512 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 8080, 74 Adsorbate Molecules, Total Energy: -5239.90843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 8090, 74 Adsorbate Molecules, Total Energy: -4364.94866 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 8100, 75 Adsorbate Molecules, Total Energy: -3039.57128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 8110, 66 Adsorbate Molecules, Total Energy: -4751.71362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 8120, 77 Adsorbate Molecules, Total Energy: -3246.46751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 8130, 66 Adsorbate Molecules, Total Energy: -3767.59502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 8140, 76 Adsorbate Molecules, Total Energy: -5843.26659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 8150, 77 Adsorbate Molecules, Total Energy: -5263.03256 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 8160, 80 Adsorbate Molecules, Total Energy: -8315.98955 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 8170, 80 Adsorbate Molecules, Total Energy: -3362.47966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 8180, 78 Adsorbate Molecules, Total Energy: -3423.33363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 8190, 75 Adsorbate Molecules, Total Energy: -5886.72660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 8200, 73 Adsorbate Molecules, Total Energy: -4274.19086 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 8210, 73 Adsorbate Molecules, Total Energy: -4454.07459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 8220, 74 Adsorbate Molecules, Total Energy: -4463.48283 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 8230, 79 Adsorbate Molecules, Total Energy: -6021.37481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 8240, 85 Adsorbate Molecules, Total Energy: -6020.03795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 8250, 82 Adsorbate Molecules, Total Energy: -4241.60377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 8260, 84 Adsorbate Molecules, Total Energy: -4926.50551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 8270, 85 Adsorbate Molecules, Total Energy: -4198.64900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 8280, 80 Adsorbate Molecules, Total Energy: -2758.44286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 8290, 83 Adsorbate Molecules, Total Energy: -4108.46989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 8300, 89 Adsorbate Molecules, Total Energy: -4827.10552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 8310, 90 Adsorbate Molecules, Total Energy: -5265.33250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 8320, 88 Adsorbate Molecules, Total Energy: -4118.22064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 8330, 82 Adsorbate Molecules, Total Energy: -3223.69466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 8340, 90 Adsorbate Molecules, Total Energy: -5557.79184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 8350, 81 Adsorbate Molecules, Total Energy: -2138.07111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 8360, 86 Adsorbate Molecules, Total Energy: -2954.71903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 8370, 86 Adsorbate Molecules, Total Energy: -5549.83521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 8380, 100 Adsorbate Molecules, Total Energy: -4065.25729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 8390, 93 Adsorbate Molecules, Total Energy: -3965.03761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 8400, 94 Adsorbate Molecules, Total Energy: -9515.96114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 8410, 88 Adsorbate Molecules, Total Energy: -8147.94556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 8420, 85 Adsorbate Molecules, Total Energy: -7342.15698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 8430, 81 Adsorbate Molecules, Total Energy: -4622.70485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 8440, 76 Adsorbate Molecules, Total Energy: -3292.39704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 8450, 81 Adsorbate Molecules, Total Energy: -5014.89876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 8460, 76 Adsorbate Molecules, Total Energy: -5519.44337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 8470, 78 Adsorbate Molecules, Total Energy: -7807.18108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 8480, 82 Adsorbate Molecules, Total Energy: -4346.59374 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 8490, 71 Adsorbate Molecules, Total Energy: -2348.98640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 8500, 72 Adsorbate Molecules, Total Energy: -3349.30385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 8510, 77 Adsorbate Molecules, Total Energy: -4960.55334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 8520, 69 Adsorbate Molecules, Total Energy: -3117.02651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 8530, 72 Adsorbate Molecules, Total Energy: -3555.34994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 8540, 83 Adsorbate Molecules, Total Energy: -6312.64665 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 8550, 76 Adsorbate Molecules, Total Energy: -3723.28652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 8560, 83 Adsorbate Molecules, Total Energy: -4115.97482 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 8570, 85 Adsorbate Molecules, Total Energy: -1892.82450 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 8580, 89 Adsorbate Molecules, Total Energy: -5664.57643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 8590, 82 Adsorbate Molecules, Total Energy: -5807.02271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 8600, 80 Adsorbate Molecules, Total Energy: -2833.61870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 8610, 80 Adsorbate Molecules, Total Energy: -5120.35885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 8620, 90 Adsorbate Molecules, Total Energy: -4389.66871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 8630, 82 Adsorbate Molecules, Total Energy: -4007.74557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 8640, 89 Adsorbate Molecules, Total Energy: -4058.78031 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 8650, 84 Adsorbate Molecules, Total Energy: -3195.20795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 8660, 88 Adsorbate Molecules, Total Energy: -4968.69534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 8670, 89 Adsorbate Molecules, Total Energy: -6676.71421 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 8680, 81 Adsorbate Molecules, Total Energy: -5563.11270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 8690, 78 Adsorbate Molecules, Total Energy: -6567.06737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 8700, 70 Adsorbate Molecules, Total Energy: -4408.65595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 8710, 72 Adsorbate Molecules, Total Energy: -3999.25460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 8720, 81 Adsorbate Molecules, Total Energy: -3540.81131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 8730, 86 Adsorbate Molecules, Total Energy: -4615.58530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 8740, 84 Adsorbate Molecules, Total Energy: -4400.11244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 8750, 90 Adsorbate Molecules, Total Energy: -4312.82863 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 8760, 93 Adsorbate Molecules, Total Energy: -7606.34970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 8770, 95 Adsorbate Molecules, Total Energy: -8801.63067 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 8780, 93 Adsorbate Molecules, Total Energy: -8238.57714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 8790, 95 Adsorbate Molecules, Total Energy: -4815.41212 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 8800, 91 Adsorbate Molecules, Total Energy: -4974.51474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 8810, 81 Adsorbate Molecules, Total Energy: -3252.86485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 8820, 84 Adsorbate Molecules, Total Energy: -4338.08073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 8830, 88 Adsorbate Molecules, Total Energy: -3658.78065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 8840, 83 Adsorbate Molecules, Total Energy: -3210.08354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 8850, 82 Adsorbate Molecules, Total Energy: -6475.68308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 8860, 87 Adsorbate Molecules, Total Energy: -5317.53480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 8870, 85 Adsorbate Molecules, Total Energy: -6642.65111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 8880, 85 Adsorbate Molecules, Total Energy: -3226.57185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 8890, 94 Adsorbate Molecules, Total Energy: -5765.72564 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 8900, 87 Adsorbate Molecules, Total Energy: -5273.71905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 8910, 78 Adsorbate Molecules, Total Energy: -4957.66908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 8920, 73 Adsorbate Molecules, Total Energy: -5173.96286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 8930, 74 Adsorbate Molecules, Total Energy: -4223.36075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 8940, 69 Adsorbate Molecules, Total Energy: -3655.49434 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 8950, 69 Adsorbate Molecules, Total Energy: -5455.31014 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 8960, 80 Adsorbate Molecules, Total Energy: -3750.32403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 8970, 72 Adsorbate Molecules, Total Energy: -4985.99189 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 8980, 73 Adsorbate Molecules, Total Energy: -4616.67908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 8990, 76 Adsorbate Molecules, Total Energy: -2862.69402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 9000, 72 Adsorbate Molecules, Total Energy: -3955.38937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 9010, 79 Adsorbate Molecules, Total Energy: -5273.29846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 9020, 82 Adsorbate Molecules, Total Energy: -5387.43227 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 9030, 73 Adsorbate Molecules, Total Energy: -4941.84741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 9040, 90 Adsorbate Molecules, Total Energy: -6752.53651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 9050, 92 Adsorbate Molecules, Total Energy: -4352.54533 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 9060, 90 Adsorbate Molecules, Total Energy: -3169.80343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 9070, 87 Adsorbate Molecules, Total Energy: -5770.21254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 9080, 91 Adsorbate Molecules, Total Energy: -4588.68614 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 9090, 93 Adsorbate Molecules, Total Energy: -4692.87432 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 9100, 90 Adsorbate Molecules, Total Energy: -3745.66586 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 9110, 91 Adsorbate Molecules, Total Energy: -4699.65136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 9120, 89 Adsorbate Molecules, Total Energy: -9144.39065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 9130, 94 Adsorbate Molecules, Total Energy: -4271.20577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 9140, 89 Adsorbate Molecules, Total Energy: -5452.34939 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 9150, 94 Adsorbate Molecules, Total Energy: -8211.95340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 9160, 99 Adsorbate Molecules, Total Energy: -6384.18076 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 9170, 100 Adsorbate Molecules, Total Energy: -4641.69926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 9180, 112 Adsorbate Molecules, Total Energy: -6604.45966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 9190, 103 Adsorbate Molecules, Total Energy: -5710.72337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 9200, 97 Adsorbate Molecules, Total Energy: -4827.26979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 9210, 86 Adsorbate Molecules, Total Energy: -3571.79020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 9220, 85 Adsorbate Molecules, Total Energy: -3603.40134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 9230, 96 Adsorbate Molecules, Total Energy: -6794.49424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 9240, 88 Adsorbate Molecules, Total Energy: -4764.22521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 9250, 90 Adsorbate Molecules, Total Energy: -3269.59920 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 9260, 93 Adsorbate Molecules, Total Energy: -6801.82424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 9270, 78 Adsorbate Molecules, Total Energy: -4723.60760 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 9280, 94 Adsorbate Molecules, Total Energy: -5791.40615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 9290, 86 Adsorbate Molecules, Total Energy: -4638.49187 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 9300, 81 Adsorbate Molecules, Total Energy: -4511.05931 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 9310, 84 Adsorbate Molecules, Total Energy: -5397.52015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 9320, 92 Adsorbate Molecules, Total Energy: -4526.95163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 9330, 93 Adsorbate Molecules, Total Energy: -3567.72341 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 9340, 88 Adsorbate Molecules, Total Energy: -7043.60530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 9350, 83 Adsorbate Molecules, Total Energy: -5306.48585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 9360, 84 Adsorbate Molecules, Total Energy: -4404.26159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 9370, 90 Adsorbate Molecules, Total Energy: -7858.77427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 9380, 89 Adsorbate Molecules, Total Energy: -9833.89690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 9390, 85 Adsorbate Molecules, Total Energy: -5136.23721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 9400, 84 Adsorbate Molecules, Total Energy: -5873.91966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 9410, 86 Adsorbate Molecules, Total Energy: -4520.86797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 9420, 87 Adsorbate Molecules, Total Energy: -5862.52814 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 9430, 82 Adsorbate Molecules, Total Energy: -4225.15289 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 9440, 86 Adsorbate Molecules, Total Energy: -3268.31229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 9450, 93 Adsorbate Molecules, Total Energy: -5125.50616 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 9460, 94 Adsorbate Molecules, Total Energy: -6324.91820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 9470, 95 Adsorbate Molecules, Total Energy: -3902.22286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 9480, 83 Adsorbate Molecules, Total Energy: -4627.53709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 9490, 90 Adsorbate Molecules, Total Energy: -6656.19237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 9500, 90 Adsorbate Molecules, Total Energy: -7569.05907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 9510, 86 Adsorbate Molecules, Total Energy: -5475.58255 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 9520, 81 Adsorbate Molecules, Total Energy: -4117.67522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 9530, 91 Adsorbate Molecules, Total Energy: -6980.63842 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 9540, 90 Adsorbate Molecules, Total Energy: -6820.70027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 9550, 88 Adsorbate Molecules, Total Energy: -4225.24740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 9560, 77 Adsorbate Molecules, Total Energy: -4070.54808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 9570, 68 Adsorbate Molecules, Total Energy: -4156.30038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 9580, 76 Adsorbate Molecules, Total Energy: -3827.29447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 9590, 74 Adsorbate Molecules, Total Energy: -1932.92633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 9600, 72 Adsorbate Molecules, Total Energy: -5637.15169 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 9610, 85 Adsorbate Molecules, Total Energy: -3156.12111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 9620, 80 Adsorbate Molecules, Total Energy: -3835.56631 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 9630, 78 Adsorbate Molecules, Total Energy: -3873.10202 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 9640, 83 Adsorbate Molecules, Total Energy: -4971.18397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 9650, 93 Adsorbate Molecules, Total Energy: -4772.26242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 9660, 96 Adsorbate Molecules, Total Energy: -9218.69708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 9670, 106 Adsorbate Molecules, Total Energy: -6271.60713 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 9680, 98 Adsorbate Molecules, Total Energy: -7066.96154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 9690, 95 Adsorbate Molecules, Total Energy: -4433.30550 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 9700, 85 Adsorbate Molecules, Total Energy: -4906.91848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 9710, 88 Adsorbate Molecules, Total Energy: -6425.26363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 9720, 80 Adsorbate Molecules, Total Energy: -5605.67193 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 9730, 89 Adsorbate Molecules, Total Energy: -5162.47497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 9740, 89 Adsorbate Molecules, Total Energy: -5008.19684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 9750, 89 Adsorbate Molecules, Total Energy: -5935.13289 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 9760, 88 Adsorbate Molecules, Total Energy: -4644.34642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 9770, 87 Adsorbate Molecules, Total Energy: -6449.05039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 9780, 81 Adsorbate Molecules, Total Energy: -3981.66739 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 9790, 93 Adsorbate Molecules, Total Energy: -4287.01860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 9800, 94 Adsorbate Molecules, Total Energy: -7437.26825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 9810, 99 Adsorbate Molecules, Total Energy: -3829.16647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 9820, 93 Adsorbate Molecules, Total Energy: -4940.63310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 9830, 88 Adsorbate Molecules, Total Energy: -3858.52177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 9840, 88 Adsorbate Molecules, Total Energy: -4832.06664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 9850, 84 Adsorbate Molecules, Total Energy: -6608.04132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 9860, 80 Adsorbate Molecules, Total Energy: -5666.80246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 9870, 82 Adsorbate Molecules, Total Energy: -5682.50532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 9880, 81 Adsorbate Molecules, Total Energy: -4383.37940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 9890, 85 Adsorbate Molecules, Total Energy: -4151.35612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 9900, 86 Adsorbate Molecules, Total Energy: -5180.23812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 9910, 78 Adsorbate Molecules, Total Energy: -2677.25873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 9920, 81 Adsorbate Molecules, Total Energy: -4068.69833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 9930, 80 Adsorbate Molecules, Total Energy: -4640.33718 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 9940, 80 Adsorbate Molecules, Total Energy: -4754.61318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 9950, 74 Adsorbate Molecules, Total Energy: -5641.85652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 9960, 65 Adsorbate Molecules, Total Energy: -4402.86518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 9970, 76 Adsorbate Molecules, Total Energy: -4130.75392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 9980, 80 Adsorbate Molecules, Total Energy: -6271.53105 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 9990, 76 Adsorbate Molecules, Total Energy: -2564.92177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 10000, 86 Adsorbate Molecules, Total Energy: -7179.31476 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 10010, 84 Adsorbate Molecules, Total Energy: -2485.38392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 10020, 73 Adsorbate Molecules, Total Energy: -3963.37177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 10030, 78 Adsorbate Molecules, Total Energy: -4738.28182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 10040, 68 Adsorbate Molecules, Total Energy: -3392.71750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 10050, 71 Adsorbate Molecules, Total Energy: -5573.36085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 10060, 63 Adsorbate Molecules, Total Energy: -2909.20239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 10070, 63 Adsorbate Molecules, Total Energy: -2991.06768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 10080, 56 Adsorbate Molecules, Total Energy: -5100.01493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 10090, 52 Adsorbate Molecules, Total Energy: -3675.47361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 10100, 50 Adsorbate Molecules, Total Energy: -2874.24964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 50 Molecules || +INITIALIZATION Cycle: 10110, 58 Adsorbate Molecules, Total Energy: -3901.69439 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 10120, 60 Adsorbate Molecules, Total Energy: -2888.46042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 10130, 52 Adsorbate Molecules, Total Energy: -3813.33501 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 52 Molecules || +INITIALIZATION Cycle: 10140, 45 Adsorbate Molecules, Total Energy: -3456.12726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 45 Molecules || +INITIALIZATION Cycle: 10150, 49 Adsorbate Molecules, Total Energy: -2653.72567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 49 Molecules || +INITIALIZATION Cycle: 10160, 40 Adsorbate Molecules, Total Energy: -2526.54043 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 40 Molecules || +INITIALIZATION Cycle: 10170, 46 Adsorbate Molecules, Total Energy: -2183.97968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 46 Molecules || +INITIALIZATION Cycle: 10180, 56 Adsorbate Molecules, Total Energy: -3806.47433 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 56 Molecules || +INITIALIZATION Cycle: 10190, 53 Adsorbate Molecules, Total Energy: -979.43528 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 10200, 57 Adsorbate Molecules, Total Energy: -1803.41782 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 57 Molecules || +INITIALIZATION Cycle: 10210, 60 Adsorbate Molecules, Total Energy: -3747.50335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 10220, 65 Adsorbate Molecules, Total Energy: -1683.94903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 10230, 54 Adsorbate Molecules, Total Energy: -2299.83861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 10240, 58 Adsorbate Molecules, Total Energy: -2003.24967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 10250, 54 Adsorbate Molecules, Total Energy: -2674.21140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 10260, 61 Adsorbate Molecules, Total Energy: -4146.86846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 61 Molecules || +INITIALIZATION Cycle: 10270, 62 Adsorbate Molecules, Total Energy: -2744.00569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 10280, 62 Adsorbate Molecules, Total Energy: -2613.76205 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 10290, 67 Adsorbate Molecules, Total Energy: -3758.29925 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 10300, 63 Adsorbate Molecules, Total Energy: -3631.38317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 10310, 72 Adsorbate Molecules, Total Energy: -2594.29305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 10320, 77 Adsorbate Molecules, Total Energy: -5303.13114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 10330, 63 Adsorbate Molecules, Total Energy: -3259.90650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 10340, 63 Adsorbate Molecules, Total Energy: -3834.74308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 10350, 60 Adsorbate Molecules, Total Energy: -2996.41271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 10360, 66 Adsorbate Molecules, Total Energy: -3300.07685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 10370, 63 Adsorbate Molecules, Total Energy: -2385.02471 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 10380, 67 Adsorbate Molecules, Total Energy: -3452.39230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 10390, 63 Adsorbate Molecules, Total Energy: -1565.13244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 10400, 54 Adsorbate Molecules, Total Energy: -2433.14535 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 54 Molecules || +INITIALIZATION Cycle: 10410, 63 Adsorbate Molecules, Total Energy: -3410.49194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 10420, 65 Adsorbate Molecules, Total Energy: -2657.19748 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 10430, 69 Adsorbate Molecules, Total Energy: -5854.30572 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 10440, 64 Adsorbate 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-3171.41240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 10510, 72 Adsorbate Molecules, Total Energy: -4893.33013 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 10520, 69 Adsorbate Molecules, Total Energy: -4290.94706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 10530, 72 Adsorbate Molecules, Total Energy: -1959.64973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 10540, 71 Adsorbate Molecules, Total Energy: -4137.74571 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 10550, 65 Adsorbate Molecules, Total Energy: -2420.00242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 10560, 62 Adsorbate Molecules, Total Energy: -4411.22534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 10570, 65 Adsorbate Molecules, Total Energy: -2636.42666 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 10580, 62 Adsorbate Molecules, Total Energy: -3693.48290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 10590, 62 Adsorbate Molecules, Total Energy: -4419.00548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 10600, 61 Adsorbate Molecules, Total Energy: -5898.79119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 61 Molecules || +INITIALIZATION Cycle: 10610, 66 Adsorbate Molecules, Total Energy: -3353.42439 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 10620, 67 Adsorbate Molecules, Total Energy: -2676.52797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 10630, 64 Adsorbate Molecules, Total Energy: -3149.36514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 10640, 58 Adsorbate Molecules, Total Energy: -2096.00607 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 10650, 71 Adsorbate Molecules, Total Energy: -5666.57355 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 10660, 77 Adsorbate Molecules, Total Energy: -2644.56511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 10670, 71 Adsorbate Molecules, Total Energy: -3263.68350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 10680, 71 Adsorbate Molecules, Total Energy: -5312.12074 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 10690, 72 Adsorbate Molecules, Total Energy: -3505.10571 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 10700, 78 Adsorbate Molecules, Total Energy: -4417.30754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 10710, 72 Adsorbate Molecules, Total Energy: -4264.40020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 10720, 76 Adsorbate Molecules, Total Energy: -3971.84361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 10730, 76 Adsorbate Molecules, Total Energy: -3468.86068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 10740, 79 Adsorbate Molecules, Total Energy: -3141.93021 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 10750, 74 Adsorbate Molecules, Total Energy: -4133.29143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 10760, 78 Adsorbate Molecules, Total Energy: -4415.30411 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 10770, 81 Adsorbate Molecules, Total Energy: -3277.17994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 10780, 88 Adsorbate Molecules, Total Energy: -4208.43026 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 10790, 84 Adsorbate Molecules, Total Energy: -5923.05007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 10800, 94 Adsorbate Molecules, Total Energy: -5431.61907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 10810, 87 Adsorbate 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-5672.66024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 10880, 76 Adsorbate Molecules, Total Energy: -3971.59915 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 10890, 90 Adsorbate Molecules, Total Energy: -7852.53499 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 10900, 85 Adsorbate Molecules, Total Energy: -5416.49002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 10910, 91 Adsorbate Molecules, Total Energy: -6619.69317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 10920, 89 Adsorbate Molecules, Total Energy: -6871.80981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 10930, 85 Adsorbate Molecules, Total Energy: -6536.35596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 10940, 84 Adsorbate Molecules, Total Energy: -3477.32500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 10950, 80 Adsorbate Molecules, Total Energy: -7191.32354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 10960, 84 Adsorbate Molecules, Total Energy: -5545.91674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 10970, 83 Adsorbate Molecules, Total Energy: -5945.45260 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 10980, 84 Adsorbate Molecules, Total Energy: -5832.68318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 10990, 82 Adsorbate Molecules, Total Energy: -5291.46438 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 11000, 76 Adsorbate Molecules, Total Energy: -5110.01107 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 11010, 85 Adsorbate Molecules, Total Energy: -3472.78075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 11020, 85 Adsorbate Molecules, Total Energy: -5607.00509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 11030, 82 Adsorbate Molecules, Total Energy: -4656.65862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 11040, 94 Adsorbate Molecules, Total Energy: -6549.71346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 11050, 91 Adsorbate Molecules, Total Energy: -3778.84585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 11060, 93 Adsorbate Molecules, Total Energy: -6077.97436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 11070, 84 Adsorbate Molecules, Total Energy: -4914.61153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 11080, 86 Adsorbate Molecules, Total Energy: -4346.46183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 11090, 79 Adsorbate Molecules, Total Energy: -7555.47272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 11100, 85 Adsorbate Molecules, Total Energy: -4405.46807 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 11110, 68 Adsorbate Molecules, Total Energy: -3581.80810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 11120, 70 Adsorbate Molecules, Total Energy: -4653.47585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 11130, 68 Adsorbate Molecules, Total Energy: -6532.92522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 11140, 74 Adsorbate Molecules, Total Energy: -5164.06828 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 11150, 80 Adsorbate Molecules, Total Energy: -5867.44623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 11160, 86 Adsorbate Molecules, Total Energy: -4070.91993 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 11170, 86 Adsorbate Molecules, Total Energy: -4720.28115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 11180, 90 Adsorbate 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-4626.65075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 11250, 92 Adsorbate Molecules, Total Energy: -4166.06593 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 11260, 92 Adsorbate Molecules, Total Energy: -4056.95348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 11270, 91 Adsorbate Molecules, Total Energy: -3868.34911 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 11280, 94 Adsorbate Molecules, Total Energy: -2270.05892 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 11290, 103 Adsorbate Molecules, Total Energy: -6047.90683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 11300, 90 Adsorbate Molecules, Total Energy: -4521.13766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 11310, 80 Adsorbate Molecules, Total Energy: -5544.99428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 11320, 85 Adsorbate Molecules, Total Energy: -6059.24078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 11330, 90 Adsorbate Molecules, Total Energy: -5861.40597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 11340, 94 Adsorbate Molecules, Total Energy: -5853.00656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 11350, 94 Adsorbate Molecules, Total Energy: -6201.79146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 11360, 96 Adsorbate Molecules, Total Energy: -5312.90330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 11370, 85 Adsorbate Molecules, Total Energy: -4239.04032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 11380, 86 Adsorbate Molecules, Total Energy: -7864.31773 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 11390, 84 Adsorbate Molecules, Total Energy: -7161.30582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 11400, 93 Adsorbate Molecules, Total Energy: -5802.31612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 11410, 98 Adsorbate Molecules, Total Energy: -4552.85806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 11420, 97 Adsorbate Molecules, Total Energy: -5059.30019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 11430, 91 Adsorbate Molecules, Total Energy: -4078.70637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 11440, 88 Adsorbate Molecules, Total Energy: -3811.29179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 11450, 84 Adsorbate Molecules, Total Energy: -5118.33982 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 11460, 88 Adsorbate Molecules, Total Energy: -4928.07869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 11470, 83 Adsorbate Molecules, Total Energy: -4972.61687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 11480, 76 Adsorbate Molecules, Total Energy: -5011.28855 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +INITIALIZATION Cycle: 11490, 81 Adsorbate Molecules, Total Energy: -6836.93778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 11500, 84 Adsorbate Molecules, Total Energy: -4786.42264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 11510, 79 Adsorbate Molecules, Total Energy: -3136.41291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 11520, 72 Adsorbate Molecules, Total Energy: -3967.04197 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 11530, 66 Adsorbate Molecules, Total Energy: -2914.71859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 11540, 68 Adsorbate Molecules, Total Energy: -4318.38264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 11550, 69 Adsorbate 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-2557.29643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 11620, 77 Adsorbate Molecules, Total Energy: -3389.85154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 11630, 79 Adsorbate Molecules, Total Energy: -2569.55233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 11640, 74 Adsorbate Molecules, Total Energy: -5244.20028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 11650, 77 Adsorbate Molecules, Total Energy: -3615.83963 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 11660, 75 Adsorbate Molecules, Total Energy: -4351.52238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 11670, 78 Adsorbate Molecules, Total Energy: -4732.51319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 11680, 81 Adsorbate Molecules, Total Energy: -3140.66896 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 11690, 75 Adsorbate Molecules, Total Energy: -3473.52710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 11700, 83 Adsorbate Molecules, Total Energy: -5473.40768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 11710, 82 Adsorbate Molecules, Total Energy: -4770.48992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 11720, 92 Adsorbate Molecules, Total Energy: -4739.31494 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 11730, 90 Adsorbate Molecules, Total Energy: -3536.73992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 11740, 83 Adsorbate Molecules, Total Energy: -6780.40164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 11750, 86 Adsorbate Molecules, Total Energy: -5382.19670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 11760, 74 Adsorbate Molecules, Total Energy: -1853.94717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 11770, 80 Adsorbate Molecules, Total Energy: -4246.93352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 11780, 80 Adsorbate Molecules, Total Energy: -4193.25986 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 11790, 75 Adsorbate Molecules, Total Energy: -4626.43724 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 11800, 79 Adsorbate Molecules, Total Energy: -3789.12831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 11810, 82 Adsorbate Molecules, Total Energy: -5233.33559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 11820, 84 Adsorbate Molecules, Total Energy: -3150.24422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 11830, 90 Adsorbate Molecules, Total Energy: -4103.64167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 11840, 93 Adsorbate Molecules, Total Energy: -4057.13873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 11850, 84 Adsorbate Molecules, Total Energy: -4596.45228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 11860, 73 Adsorbate Molecules, Total Energy: -3003.53984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 11870, 73 Adsorbate Molecules, Total Energy: -3895.47320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 11880, 79 Adsorbate Molecules, Total Energy: -5735.47738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 11890, 79 Adsorbate Molecules, Total Energy: -5765.14233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 11900, 78 Adsorbate Molecules, Total Energy: -3358.81524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 11910, 75 Adsorbate Molecules, Total Energy: -3074.59446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 11920, 65 Adsorbate 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-4173.12496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 11990, 66 Adsorbate Molecules, Total Energy: -4300.27709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 12000, 61 Adsorbate Molecules, Total Energy: -3802.05005 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 61 Molecules || +INITIALIZATION Cycle: 12010, 61 Adsorbate Molecules, Total Energy: -4088.76493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 61 Molecules || +INITIALIZATION Cycle: 12020, 60 Adsorbate Molecules, Total Energy: -2537.63027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 12030, 60 Adsorbate Molecules, Total Energy: -3882.94119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 12040, 50 Adsorbate Molecules, Total Energy: -3297.33362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 50 Molecules || +INITIALIZATION Cycle: 12050, 53 Adsorbate Molecules, Total Energy: -3912.84674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 53 Molecules || +INITIALIZATION Cycle: 12060, 49 Adsorbate Molecules, Total Energy: -1659.57915 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 49 Molecules || +INITIALIZATION Cycle: 12070, 51 Adsorbate Molecules, Total Energy: -3573.57385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 51 Molecules || +INITIALIZATION Cycle: 12080, 55 Adsorbate Molecules, Total Energy: -2818.88319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 55 Molecules || +INITIALIZATION Cycle: 12090, 50 Adsorbate Molecules, Total Energy: -4263.44048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 50 Molecules || +INITIALIZATION Cycle: 12100, 62 Adsorbate Molecules, Total Energy: -4264.92258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 62 Molecules || +INITIALIZATION Cycle: 12110, 61 Adsorbate Molecules, Total Energy: -2675.69731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 61 Molecules || +INITIALIZATION Cycle: 12120, 69 Adsorbate Molecules, Total Energy: -2376.65684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 12130, 71 Adsorbate Molecules, Total Energy: -3043.65928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 12140, 72 Adsorbate Molecules, Total Energy: -4138.75531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 12150, 64 Adsorbate Molecules, Total Energy: -3954.62045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 12160, 64 Adsorbate Molecules, Total Energy: -4248.41351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 12170, 60 Adsorbate Molecules, Total Energy: -3654.85839 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 60 Molecules || +INITIALIZATION Cycle: 12180, 63 Adsorbate Molecules, Total Energy: -2835.44937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 12190, 58 Adsorbate Molecules, Total Energy: -5286.74109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 58 Molecules || +INITIALIZATION Cycle: 12200, 61 Adsorbate Molecules, Total Energy: -2565.78110 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 61 Molecules || +INITIALIZATION Cycle: 12210, 65 Adsorbate Molecules, Total Energy: -2856.00804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 65 Molecules || +INITIALIZATION Cycle: 12220, 64 Adsorbate Molecules, Total Energy: -2483.01517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 12230, 77 Adsorbate Molecules, Total Energy: -2859.80561 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 12240, 67 Adsorbate Molecules, Total Energy: -4037.36934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 12250, 63 Adsorbate Molecules, Total Energy: -4193.57819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 12260, 64 Adsorbate Molecules, Total Energy: -3833.51826 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 12270, 68 Adsorbate Molecules, Total Energy: -4146.89470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 12280, 67 Adsorbate Molecules, Total Energy: -3754.28607 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 12290, 69 Adsorbate Molecules, Total Energy: -3894.78818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 12300, 70 Adsorbate Molecules, Total Energy: -2242.09922 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 12310, 70 Adsorbate Molecules, Total Energy: -3612.64540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 12320, 74 Adsorbate Molecules, Total Energy: -5059.30504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 12330, 69 Adsorbate Molecules, Total Energy: -6356.91469 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 69 Molecules || +INITIALIZATION Cycle: 12340, 73 Adsorbate Molecules, Total Energy: -3710.39912 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 12350, 72 Adsorbate Molecules, Total Energy: -4551.05836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 12360, 67 Adsorbate Molecules, Total Energy: -3204.44992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 12370, 77 Adsorbate Molecules, Total Energy: -3958.21237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 12380, 89 Adsorbate Molecules, Total Energy: -4791.65085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 12390, 80 Adsorbate Molecules, Total Energy: -5919.38229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 12400, 75 Adsorbate Molecules, Total Energy: -5263.94625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 12410, 79 Adsorbate Molecules, Total Energy: -4795.13395 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 12420, 85 Adsorbate Molecules, Total Energy: -4752.45253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +INITIALIZATION Cycle: 12430, 83 Adsorbate Molecules, Total Energy: -3629.25567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 12440, 72 Adsorbate Molecules, Total Energy: -2820.09968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 12450, 77 Adsorbate Molecules, Total Energy: -3771.46300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 12460, 81 Adsorbate Molecules, Total Energy: -6476.13911 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 12470, 80 Adsorbate Molecules, Total Energy: -4199.69229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 12480, 73 Adsorbate Molecules, Total Energy: -3595.98556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 73 Molecules || +INITIALIZATION Cycle: 12490, 79 Adsorbate Molecules, Total Energy: -3029.83282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 12500, 84 Adsorbate Molecules, Total Energy: -4596.94268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 12510, 80 Adsorbate Molecules, Total Energy: -4320.84354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 12520, 66 Adsorbate Molecules, Total Energy: -3593.94879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +INITIALIZATION Cycle: 12530, 81 Adsorbate Molecules, Total Energy: -6630.86473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +INITIALIZATION Cycle: 12540, 74 Adsorbate Molecules, Total Energy: -4548.87086 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 12550, 83 Adsorbate Molecules, Total Energy: -3648.96847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 12560, 86 Adsorbate Molecules, Total Energy: -4740.92859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 12570, 83 Adsorbate Molecules, Total Energy: -3267.14415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 12580, 78 Adsorbate Molecules, Total Energy: -5155.84317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 12590, 82 Adsorbate Molecules, Total Energy: -2786.44151 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 12600, 82 Adsorbate Molecules, Total Energy: -3416.01195 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 12610, 82 Adsorbate Molecules, Total Energy: -5788.74879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 12620, 83 Adsorbate Molecules, Total Energy: -4921.19483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +INITIALIZATION Cycle: 12630, 86 Adsorbate Molecules, Total Energy: -5456.53733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 12640, 91 Adsorbate Molecules, Total Energy: -6580.64861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +INITIALIZATION Cycle: 12650, 86 Adsorbate Molecules, Total Energy: -4810.21632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 12660, 99 Adsorbate Molecules, Total Energy: -7386.69297 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 12670, 100 Adsorbate Molecules, Total Energy: -11703.83928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 12680, 94 Adsorbate Molecules, Total Energy: -9530.25853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 12690, 95 Adsorbate Molecules, Total Energy: -7595.44165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 12700, 99 Adsorbate Molecules, Total Energy: -5192.50020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 12710, 93 Adsorbate Molecules, Total Energy: -4998.79667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 12720, 97 Adsorbate Molecules, Total Energy: -4847.92442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 12730, 97 Adsorbate Molecules, Total Energy: -4460.61000 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 12740, 96 Adsorbate Molecules, Total Energy: -4228.47286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 12750, 100 Adsorbate Molecules, Total Energy: -8245.05250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 12760, 98 Adsorbate Molecules, Total Energy: -5385.88264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 12770, 102 Adsorbate Molecules, Total Energy: -6788.03605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 12780, 103 Adsorbate Molecules, Total Energy: -4566.55538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 12790, 92 Adsorbate Molecules, Total Energy: -7515.00124 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 12800, 97 Adsorbate Molecules, Total Energy: -3771.86347 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 12810, 94 Adsorbate Molecules, Total Energy: -4078.79582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 12820, 102 Adsorbate Molecules, Total Energy: -6284.09394 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 12830, 103 Adsorbate Molecules, Total Energy: -5293.37436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 12840, 95 Adsorbate Molecules, Total Energy: -3490.46922 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 12850, 95 Adsorbate Molecules, Total Energy: -3569.25355 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 12860, 106 Adsorbate Molecules, Total Energy: -5260.86364 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 12870, 104 Adsorbate Molecules, Total Energy: -6530.10708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 12880, 99 Adsorbate Molecules, Total Energy: -4903.25926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 12890, 106 Adsorbate Molecules, Total Energy: -3694.31278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 12900, 112 Adsorbate Molecules, Total Energy: -6607.17510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 12910, 104 Adsorbate Molecules, Total Energy: -6899.42911 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 12920, 98 Adsorbate Molecules, Total Energy: -8416.65140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 12930, 104 Adsorbate Molecules, Total Energy: -5477.53366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +INITIALIZATION Cycle: 12940, 101 Adsorbate Molecules, Total Energy: -6232.55538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 12950, 97 Adsorbate Molecules, Total Energy: -7840.24054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 12960, 98 Adsorbate Molecules, Total Energy: -6903.01174 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 12970, 93 Adsorbate Molecules, Total Energy: -5805.99648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 12980, 92 Adsorbate Molecules, Total Energy: -3517.25618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +INITIALIZATION Cycle: 12990, 93 Adsorbate Molecules, Total Energy: -5655.36290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 13000, 102 Adsorbate Molecules, Total Energy: -5250.00366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 13010, 99 Adsorbate Molecules, Total Energy: -3243.58165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 13020, 110 Adsorbate Molecules, Total Energy: -5439.95851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +INITIALIZATION Cycle: 13030, 115 Adsorbate Molecules, Total Energy: -8576.00082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 13040, 103 Adsorbate Molecules, Total Energy: -7653.48862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 13050, 99 Adsorbate Molecules, Total Energy: -4875.65550 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 13060, 95 Adsorbate Molecules, Total Energy: -6347.62195 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 13070, 107 Adsorbate Molecules, Total Energy: -4890.25685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +INITIALIZATION Cycle: 13080, 109 Adsorbate Molecules, Total Energy: -4100.19601 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +INITIALIZATION Cycle: 13090, 99 Adsorbate Molecules, Total Energy: -5614.98829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 13100, 101 Adsorbate Molecules, Total Energy: -5191.89103 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 13110, 101 Adsorbate Molecules, Total Energy: -3529.43830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 13120, 101 Adsorbate Molecules, Total Energy: -5830.38099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 13130, 100 Adsorbate Molecules, Total Energy: -6096.96146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 13140, 101 Adsorbate Molecules, Total Energy: -7351.41418 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 13150, 103 Adsorbate Molecules, Total Energy: -5156.29357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 13160, 114 Adsorbate Molecules, Total Energy: -5460.99185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 13170, 125 Adsorbate Molecules, Total Energy: -6035.06615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 13180, 117 Adsorbate Molecules, Total Energy: -5190.89466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 13190, 125 Adsorbate Molecules, Total Energy: -8044.47147 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 13200, 127 Adsorbate Molecules, Total Energy: -8238.81465 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 13210, 125 Adsorbate Molecules, Total Energy: -7793.68784 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 13220, 127 Adsorbate Molecules, Total Energy: -9848.94544 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 13230, 123 Adsorbate Molecules, Total Energy: -9386.14021 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 13240, 130 Adsorbate Molecules, Total Energy: -5255.00907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 13250, 127 Adsorbate Molecules, Total Energy: -9141.94998 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 13260, 125 Adsorbate Molecules, Total Energy: -7454.84912 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 13270, 108 Adsorbate Molecules, Total Energy: -4050.63032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +INITIALIZATION Cycle: 13280, 117 Adsorbate Molecules, Total Energy: -6586.09872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 13290, 111 Adsorbate Molecules, Total Energy: -8367.96312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +INITIALIZATION Cycle: 13300, 120 Adsorbate Molecules, Total Energy: -7174.75144 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 13310, 108 Adsorbate Molecules, Total Energy: -4728.73009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +INITIALIZATION Cycle: 13320, 106 Adsorbate Molecules, Total Energy: -5019.34373 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 13330, 112 Adsorbate Molecules, Total Energy: -7488.06532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 13340, 107 Adsorbate Molecules, Total Energy: -5560.87795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +INITIALIZATION Cycle: 13350, 113 Adsorbate Molecules, Total Energy: -4964.66886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 13360, 118 Adsorbate Molecules, Total Energy: -6709.06199 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 13370, 117 Adsorbate Molecules, Total Energy: -6164.29121 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 13380, 114 Adsorbate Molecules, Total Energy: -8245.26115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 13390, 116 Adsorbate Molecules, Total Energy: -6582.38074 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 13400, 115 Adsorbate Molecules, Total Energy: -9644.65422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 13410, 122 Adsorbate Molecules, Total Energy: -4250.08668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 13420, 136 Adsorbate Molecules, Total Energy: -5674.25075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 13430, 129 Adsorbate Molecules, Total Energy: -8604.43799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 13440, 117 Adsorbate Molecules, Total Energy: -7231.73691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 13450, 125 Adsorbate Molecules, Total Energy: -8104.80247 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 13460, 129 Adsorbate Molecules, Total Energy: -8110.54339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 13470, 122 Adsorbate Molecules, Total Energy: -5028.53357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 13480, 119 Adsorbate Molecules, Total Energy: -6947.80741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 13490, 116 Adsorbate Molecules, Total Energy: -10085.88970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 13500, 115 Adsorbate Molecules, Total Energy: -7864.63827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 13510, 112 Adsorbate Molecules, Total Energy: -4169.91389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 13520, 120 Adsorbate Molecules, Total Energy: -5490.32685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 13530, 129 Adsorbate Molecules, Total Energy: -6093.09517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 13540, 123 Adsorbate Molecules, Total Energy: -5954.88225 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 13550, 128 Adsorbate Molecules, Total Energy: -6229.16514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 13560, 124 Adsorbate Molecules, Total Energy: -4724.13627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 13570, 132 Adsorbate Molecules, Total Energy: -7348.86484 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 13580, 139 Adsorbate Molecules, Total Energy: -8116.02078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 13590, 131 Adsorbate Molecules, Total Energy: -9034.20932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 13600, 126 Adsorbate Molecules, Total Energy: -6297.14290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 13610, 130 Adsorbate Molecules, Total Energy: -9587.41537 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 13620, 120 Adsorbate Molecules, Total Energy: -6856.61185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 13630, 128 Adsorbate Molecules, Total Energy: -9171.00802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 13640, 118 Adsorbate Molecules, Total Energy: -6682.00522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 13650, 119 Adsorbate Molecules, Total Energy: -7677.28086 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 13660, 123 Adsorbate Molecules, Total Energy: -8708.39573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 13670, 122 Adsorbate Molecules, Total Energy: -8329.35401 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 13680, 131 Adsorbate Molecules, Total Energy: -7619.70237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 13690, 137 Adsorbate Molecules, Total Energy: -9091.59487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 13700, 135 Adsorbate Molecules, Total Energy: -5803.50978 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 13710, 140 Adsorbate Molecules, Total Energy: -6641.89530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 13720, 140 Adsorbate Molecules, Total Energy: -10488.90345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 13730, 148 Adsorbate Molecules, Total Energy: -9468.69212 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 13740, 136 Adsorbate Molecules, Total Energy: -6457.36532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 13750, 140 Adsorbate Molecules, Total Energy: -8745.93731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 13760, 145 Adsorbate Molecules, Total Energy: -8402.48931 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 13770, 141 Adsorbate Molecules, Total Energy: -9282.44730 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 13780, 144 Adsorbate Molecules, Total Energy: -7178.85116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 13790, 151 Adsorbate Molecules, Total Energy: -10359.43044 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 13800, 151 Adsorbate Molecules, Total Energy: -10472.54842 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 13810, 147 Adsorbate Molecules, Total Energy: -10245.51953 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 13820, 149 Adsorbate Molecules, Total Energy: -10699.39460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 13830, 153 Adsorbate Molecules, Total Energy: -9028.13027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +INITIALIZATION Cycle: 13840, 158 Adsorbate Molecules, Total Energy: -11279.55071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 13850, 156 Adsorbate Molecules, Total Energy: -9618.39878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 13860, 160 Adsorbate Molecules, Total Energy: -7607.03623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 13870, 168 Adsorbate Molecules, Total Energy: -8157.41991 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 13880, 169 Adsorbate Molecules, Total Energy: -13046.82336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 13890, 166 Adsorbate Molecules, Total Energy: -8299.50177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 13900, 167 Adsorbate Molecules, Total Energy: -9418.65649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 13910, 169 Adsorbate Molecules, Total Energy: -9608.85451 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 13920, 177 Adsorbate Molecules, Total Energy: -8920.38180 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 13930, 182 Adsorbate Molecules, Total Energy: -11244.70870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +INITIALIZATION Cycle: 13940, 177 Adsorbate Molecules, Total Energy: -8314.86904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 13950, 173 Adsorbate Molecules, Total Energy: -10975.44739 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +INITIALIZATION Cycle: 13960, 177 Adsorbate Molecules, Total Energy: -11501.70873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 13970, 173 Adsorbate Molecules, Total Energy: -13797.06882 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +INITIALIZATION Cycle: 13980, 178 Adsorbate Molecules, Total Energy: -13393.85233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +INITIALIZATION Cycle: 13990, 177 Adsorbate Molecules, Total Energy: -10040.09321 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 14000, 180 Adsorbate Molecules, Total Energy: -11110.71130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 14010, 182 Adsorbate Molecules, Total Energy: -11720.55254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +INITIALIZATION Cycle: 14020, 179 Adsorbate Molecules, Total Energy: -9203.99193 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 14030, 175 Adsorbate Molecules, Total Energy: -10577.47577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 14040, 176 Adsorbate Molecules, Total Energy: -10521.95069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 14050, 176 Adsorbate Molecules, Total Energy: -8464.62317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 14060, 167 Adsorbate Molecules, Total Energy: -8671.13507 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 14070, 174 Adsorbate Molecules, Total Energy: -13071.17009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 14080, 170 Adsorbate Molecules, Total Energy: -11256.55126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 14090, 171 Adsorbate Molecules, Total Energy: -11281.89559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 14100, 164 Adsorbate Molecules, Total Energy: -9731.94964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 14110, 159 Adsorbate Molecules, Total Energy: -5982.33619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 14120, 161 Adsorbate Molecules, Total Energy: -6965.84588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 14130, 169 Adsorbate Molecules, Total Energy: -8045.99371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 14140, 162 Adsorbate Molecules, Total Energy: -11194.20906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 14150, 161 Adsorbate Molecules, Total Energy: -6690.45859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 14160, 162 Adsorbate Molecules, Total Energy: -9292.92330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 14170, 163 Adsorbate Molecules, Total Energy: -9715.87658 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION Cycle: 14180, 163 Adsorbate Molecules, Total Energy: -8794.79616 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION Cycle: 14190, 177 Adsorbate Molecules, Total Energy: -7298.16168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 14200, 174 Adsorbate Molecules, Total Energy: -10304.05172 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 14210, 174 Adsorbate Molecules, Total Energy: -13932.23983 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 14220, 180 Adsorbate Molecules, Total Energy: -12099.60674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 14230, 186 Adsorbate Molecules, Total Energy: -12325.58554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 14240, 180 Adsorbate Molecules, Total Energy: -8352.87956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 14250, 171 Adsorbate Molecules, Total Energy: -9326.19162 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 14260, 166 Adsorbate Molecules, Total Energy: -12023.39972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 14270, 181 Adsorbate Molecules, Total Energy: -10609.85022 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +INITIALIZATION Cycle: 14280, 172 Adsorbate Molecules, Total Energy: -10963.19966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 14290, 182 Adsorbate Molecules, Total Energy: -10381.52360 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +INITIALIZATION Cycle: 14300, 172 Adsorbate Molecules, Total Energy: -9009.68161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 14310, 172 Adsorbate Molecules, Total Energy: -8129.83088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 14320, 178 Adsorbate Molecules, Total Energy: -8528.85788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +INITIALIZATION Cycle: 14330, 175 Adsorbate Molecules, Total Energy: -9350.29095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 14340, 177 Adsorbate Molecules, Total Energy: -10727.77302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 14350, 182 Adsorbate Molecules, Total Energy: -11969.05747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +INITIALIZATION Cycle: 14360, 183 Adsorbate Molecules, Total Energy: -9868.72959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +INITIALIZATION Cycle: 14370, 180 Adsorbate Molecules, Total Energy: -11828.79305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 14380, 172 Adsorbate Molecules, Total Energy: -11841.98791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 14390, 187 Adsorbate Molecules, Total Energy: -11713.52112 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 14400, 178 Adsorbate Molecules, Total Energy: -11149.63150 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +INITIALIZATION Cycle: 14410, 182 Adsorbate Molecules, Total Energy: -12330.43967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +INITIALIZATION Cycle: 14420, 177 Adsorbate Molecules, Total Energy: -8925.59391 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 14430, 175 Adsorbate Molecules, Total Energy: -7285.90286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 14440, 174 Adsorbate Molecules, Total Energy: -8864.14301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 14450, 170 Adsorbate Molecules, Total Energy: -11061.73032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 14460, 176 Adsorbate Molecules, Total Energy: -9932.98514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 14470, 171 Adsorbate Molecules, Total Energy: -8976.94709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 14480, 169 Adsorbate Molecules, Total Energy: -11498.31664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 14490, 166 Adsorbate Molecules, Total Energy: -11683.46926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 14500, 174 Adsorbate Molecules, Total Energy: -11933.23012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 14510, 172 Adsorbate Molecules, Total Energy: -11012.83109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 14520, 174 Adsorbate Molecules, Total Energy: -11599.69156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 14530, 171 Adsorbate Molecules, Total Energy: -10181.71963 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 14540, 179 Adsorbate Molecules, Total Energy: -10135.72048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 14550, 170 Adsorbate Molecules, Total Energy: -7050.77304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 14560, 168 Adsorbate Molecules, Total Energy: -8278.85475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 14570, 168 Adsorbate Molecules, Total Energy: -7899.34815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 14580, 172 Adsorbate Molecules, Total Energy: -11070.81466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 14590, 157 Adsorbate Molecules, Total Energy: -10696.36261 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 14600, 156 Adsorbate Molecules, Total Energy: -9354.97945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 14610, 158 Adsorbate Molecules, Total Energy: -12535.30425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 14620, 167 Adsorbate Molecules, Total Energy: -10885.44626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 14630, 172 Adsorbate Molecules, Total Energy: -9963.40721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 14640, 168 Adsorbate Molecules, Total Energy: -7910.82317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 14650, 170 Adsorbate Molecules, Total Energy: -7328.64027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 14660, 167 Adsorbate Molecules, Total Energy: -9768.81946 || Component 0 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[Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 15270, 179 Adsorbate Molecules, Total Energy: -9266.96588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 15280, 168 Adsorbate Molecules, Total Energy: -8335.91431 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 15290, 160 Adsorbate Molecules, Total Energy: -9182.10119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 15300, 156 Adsorbate Molecules, Total Energy: -6894.89659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 15310, 160 Adsorbate Molecules, Total Energy: -8953.79643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 15320, 169 Adsorbate Molecules, Total Energy: -8871.71413 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 15330, 175 Adsorbate Molecules, Total Energy: -12144.10064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 15340, 174 Adsorbate Molecules, Total Energy: -11834.56933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 15350, 172 Adsorbate Molecules, Total Energy: -9405.80509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 15360, 176 Adsorbate Molecules, Total Energy: -10843.20042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 15370, 183 Adsorbate Molecules, Total Energy: -10362.56831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +INITIALIZATION Cycle: 15380, 165 Adsorbate Molecules, Total Energy: -7751.27377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +INITIALIZATION Cycle: 15390, 159 Adsorbate Molecules, Total Energy: -8754.30257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 15400, 165 Adsorbate Molecules, Total Energy: -8337.79157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +INITIALIZATION Cycle: 15410, 155 Adsorbate Molecules, Total Energy: -10518.26785 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 15420, 155 Adsorbate Molecules, Total Energy: -9982.21096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 15430, 150 Adsorbate Molecules, Total Energy: -12446.44755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 15440, 150 Adsorbate Molecules, Total Energy: -6742.15420 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 15450, 154 Adsorbate Molecules, Total Energy: -10023.28405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 15460, 154 Adsorbate Molecules, Total Energy: -13486.14667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 15470, 165 Adsorbate Molecules, Total Energy: -11899.31183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +INITIALIZATION Cycle: 15480, 166 Adsorbate Molecules, Total Energy: -9098.81914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 15490, 168 Adsorbate Molecules, Total Energy: -7536.13604 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 15500, 162 Adsorbate Molecules, Total Energy: -9133.06551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 15510, 164 Adsorbate Molecules, Total Energy: -8747.83850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 15520, 166 Adsorbate Molecules, Total Energy: -8454.65293 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 15530, 170 Adsorbate Molecules, Total Energy: -13099.86428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 15540, 165 Adsorbate Molecules, Total Energy: -10648.15627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +INITIALIZATION Cycle: 15550, 160 Adsorbate Molecules, Total Energy: -9995.95503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 15560, 160 Adsorbate Molecules, Total Energy: -7797.08307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || 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+INITIALIZATION Cycle: 15630, 172 Adsorbate Molecules, Total Energy: -10859.80000 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 15640, 172 Adsorbate Molecules, Total Energy: -10435.31211 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 15650, 184 Adsorbate Molecules, Total Energy: -12888.82872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 15660, 172 Adsorbate Molecules, Total Energy: -6703.95882 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 15670, 169 Adsorbate Molecules, Total Energy: -8214.10507 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 15680, 173 Adsorbate Molecules, Total Energy: -13102.17595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || 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+INITIALIZATION Cycle: 15810, 176 Adsorbate Molecules, Total Energy: -11045.91965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 15820, 182 Adsorbate Molecules, Total Energy: -12168.97646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +INITIALIZATION Cycle: 15830, 177 Adsorbate Molecules, Total Energy: -9247.79646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 15840, 178 Adsorbate Molecules, Total Energy: -10581.59221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +INITIALIZATION Cycle: 15850, 183 Adsorbate Molecules, Total Energy: -10209.11236 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +INITIALIZATION Cycle: 15860, 194 Adsorbate Molecules, Total Energy: -10690.43261 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 15870, 188 Adsorbate Molecules, Total Energy: -13228.34866 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 15880, 194 Adsorbate Molecules, Total Energy: -11878.41267 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 15890, 202 Adsorbate Molecules, Total Energy: -12008.64981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 15900, 206 Adsorbate Molecules, Total Energy: -12280.72137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 15910, 210 Adsorbate Molecules, Total Energy: -14218.11409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +INITIALIZATION Cycle: 15920, 209 Adsorbate Molecules, Total Energy: -13809.56076 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +INITIALIZATION Cycle: 15930, 215 Adsorbate Molecules, Total Energy: -14624.89466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +INITIALIZATION Cycle: 15940, 207 Adsorbate Molecules, Total Energy: -15165.81144 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 207 Molecules || +INITIALIZATION Cycle: 15950, 208 Adsorbate Molecules, Total Energy: -14311.07352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +INITIALIZATION Cycle: 15960, 202 Adsorbate Molecules, Total Energy: -13413.40078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 15970, 203 Adsorbate Molecules, Total Energy: -12023.80564 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 15980, 203 Adsorbate Molecules, Total Energy: -11880.76260 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 15990, 189 Adsorbate Molecules, Total Energy: -10023.00519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 16000, 192 Adsorbate Molecules, Total Energy: -7589.46279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 16010, 191 Adsorbate Molecules, Total Energy: -8096.71063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 16020, 188 Adsorbate Molecules, Total Energy: -11643.57988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 16030, 192 Adsorbate Molecules, Total Energy: -11003.17200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 16040, 183 Adsorbate Molecules, Total Energy: -7331.38003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +INITIALIZATION Cycle: 16050, 187 Adsorbate Molecules, Total Energy: -11617.79738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 16060, 185 Adsorbate Molecules, Total Energy: -13900.24659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 16070, 181 Adsorbate Molecules, Total Energy: -11777.55786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +INITIALIZATION Cycle: 16080, 183 Adsorbate Molecules, Total Energy: -12951.86381 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +INITIALIZATION Cycle: 16090, 195 Adsorbate Molecules, Total Energy: -10990.11392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 16100, 188 Adsorbate Molecules, Total Energy: -10304.97180 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 16110, 195 Adsorbate Molecules, Total Energy: -10125.98671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 16120, 205 Adsorbate Molecules, Total Energy: -7852.25697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +INITIALIZATION Cycle: 16130, 198 Adsorbate Molecules, Total Energy: -13510.63439 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 16140, 190 Adsorbate Molecules, Total Energy: -12312.48132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 16150, 193 Adsorbate Molecules, Total Energy: -11627.65393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 16160, 188 Adsorbate Molecules, Total Energy: -7256.68015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 16170, 187 Adsorbate Molecules, Total Energy: -10285.30698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 16180, 196 Adsorbate Molecules, Total Energy: -10886.39120 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 16190, 193 Adsorbate Molecules, Total Energy: -5667.92374 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 16200, 197 Adsorbate Molecules, Total Energy: -13001.56077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 16210, 189 Adsorbate Molecules, Total Energy: -10553.74134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 16220, 184 Adsorbate Molecules, Total Energy: -10354.95304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 16230, 185 Adsorbate Molecules, Total Energy: -7112.75857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 16240, 194 Adsorbate Molecules, Total Energy: -9894.16473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 16250, 190 Adsorbate Molecules, Total Energy: -10288.27513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 16260, 201 Adsorbate Molecules, Total Energy: -10167.51597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 16270, 200 Adsorbate Molecules, Total Energy: -8315.53264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 16280, 209 Adsorbate Molecules, Total Energy: -11146.92825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +INITIALIZATION Cycle: 16290, 208 Adsorbate Molecules, Total Energy: -12156.13354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +INITIALIZATION Cycle: 16300, 204 Adsorbate Molecules, Total Energy: -14569.11978 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 16310, 206 Adsorbate Molecules, Total Energy: -15939.87488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 16320, 213 Adsorbate Molecules, Total Energy: -11431.79120 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 213 Molecules || +INITIALIZATION Cycle: 16330, 199 Adsorbate Molecules, Total Energy: -11687.38024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 16340, 203 Adsorbate Molecules, Total Energy: -11620.16438 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 16350, 203 Adsorbate Molecules, Total Energy: -18449.87319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 16360, 200 Adsorbate Molecules, Total Energy: -17118.65051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 16370, 194 Adsorbate Molecules, Total Energy: -11630.39918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 16380, 191 Adsorbate Molecules, Total Energy: -11085.93783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 16390, 198 Adsorbate Molecules, Total Energy: -10256.54695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 16400, 196 Adsorbate Molecules, Total Energy: -14519.05567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 16410, 193 Adsorbate Molecules, Total Energy: -11381.70608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 16420, 206 Adsorbate Molecules, Total Energy: -13646.90447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 16430, 194 Adsorbate Molecules, Total Energy: -9669.76570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 16440, 189 Adsorbate Molecules, Total Energy: -10792.63604 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 16450, 189 Adsorbate Molecules, Total Energy: -12514.06890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 16460, 196 Adsorbate Molecules, Total Energy: -10817.38872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 16470, 190 Adsorbate Molecules, Total Energy: -9495.75167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 16480, 189 Adsorbate Molecules, Total Energy: -8347.93349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 16490, 192 Adsorbate Molecules, Total Energy: -14024.78371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 16500, 194 Adsorbate Molecules, Total Energy: -14082.31988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 16510, 200 Adsorbate Molecules, Total Energy: -13799.44520 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 16520, 193 Adsorbate Molecules, Total Energy: -10948.80349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 16530, 197 Adsorbate Molecules, Total Energy: -14168.48701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 16540, 202 Adsorbate Molecules, Total Energy: -11682.76406 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 16550, 198 Adsorbate Molecules, Total Energy: -9858.68947 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 16560, 193 Adsorbate Molecules, Total Energy: -8642.06711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 16570, 192 Adsorbate Molecules, Total Energy: -11361.92806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 16580, 189 Adsorbate Molecules, Total Energy: -11663.11629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 16590, 190 Adsorbate Molecules, Total Energy: -10259.68427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 16600, 190 Adsorbate Molecules, Total Energy: -11860.60264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 16610, 196 Adsorbate Molecules, Total Energy: -9410.65236 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 16620, 190 Adsorbate Molecules, Total Energy: -13843.95242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 16630, 188 Adsorbate Molecules, Total Energy: -14379.87139 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 16640, 188 Adsorbate Molecules, Total Energy: -10125.63055 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 16650, 184 Adsorbate Molecules, Total Energy: -7579.86016 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 16660, 173 Adsorbate Molecules, Total Energy: -11174.43267 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +INITIALIZATION Cycle: 16670, 174 Adsorbate Molecules, Total Energy: -9753.66305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 16680, 180 Adsorbate Molecules, Total Energy: -10858.60745 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 16690, 176 Adsorbate Molecules, Total Energy: -12933.74009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 16700, 176 Adsorbate Molecules, Total Energy: -14476.73681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 16710, 177 Adsorbate Molecules, Total Energy: -10041.28075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 16720, 167 Adsorbate Molecules, Total Energy: -11265.26930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 16730, 175 Adsorbate Molecules, Total Energy: -11932.27937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 16740, 180 Adsorbate Molecules, Total Energy: -9714.59650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 16750, 177 Adsorbate Molecules, Total Energy: -5786.71046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 16760, 175 Adsorbate Molecules, Total Energy: -10306.46974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 16770, 167 Adsorbate Molecules, Total Energy: -9672.44093 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 16780, 169 Adsorbate Molecules, Total Energy: -9118.21706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 16790, 168 Adsorbate Molecules, Total Energy: -9326.46004 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 16800, 168 Adsorbate Molecules, Total Energy: -9609.12978 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 16810, 171 Adsorbate Molecules, Total Energy: -10591.36390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 16820, 175 Adsorbate Molecules, Total Energy: -7113.24630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 16830, 175 Adsorbate Molecules, Total Energy: -11439.74875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 16840, 177 Adsorbate Molecules, Total Energy: -9091.22054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 16850, 176 Adsorbate Molecules, Total Energy: -8271.21985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 16860, 178 Adsorbate Molecules, Total Energy: -11450.65471 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +INITIALIZATION Cycle: 16870, 178 Adsorbate Molecules, Total Energy: -10881.44051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +INITIALIZATION Cycle: 16880, 179 Adsorbate Molecules, Total Energy: -12119.79210 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 16890, 174 Adsorbate Molecules, Total Energy: -8885.59436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 16900, 172 Adsorbate Molecules, Total Energy: -11175.29339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 16910, 171 Adsorbate Molecules, Total Energy: -15054.08643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 16920, 161 Adsorbate Molecules, Total Energy: -9694.67063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 16930, 162 Adsorbate Molecules, Total Energy: -7970.71444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 16940, 161 Adsorbate Molecules, Total Energy: -11740.75951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 16950, 161 Adsorbate Molecules, Total Energy: -7286.24080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 16960, 168 Adsorbate Molecules, Total Energy: -5816.27898 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 16970, 180 Adsorbate Molecules, Total Energy: -9014.99695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 16980, 168 Adsorbate Molecules, Total Energy: -9058.68583 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 16990, 169 Adsorbate Molecules, Total Energy: -12048.91818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 17000, 174 Adsorbate Molecules, Total Energy: -15236.96952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 17010, 168 Adsorbate Molecules, Total Energy: -12842.88250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 17020, 164 Adsorbate Molecules, Total Energy: -9321.85938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 17030, 168 Adsorbate Molecules, Total Energy: -10230.85191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 17040, 178 Adsorbate Molecules, Total Energy: -9298.38530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +INITIALIZATION Cycle: 17050, 179 Adsorbate Molecules, Total Energy: -9763.98580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 17060, 176 Adsorbate Molecules, Total Energy: -7808.43700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 17070, 176 Adsorbate Molecules, Total Energy: -10519.34966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 17080, 173 Adsorbate Molecules, Total Energy: -9208.05797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +INITIALIZATION Cycle: 17090, 162 Adsorbate Molecules, Total Energy: -10483.85914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 17100, 169 Adsorbate Molecules, Total Energy: -9131.66563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 17110, 173 Adsorbate Molecules, Total Energy: -9158.43978 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +INITIALIZATION Cycle: 17120, 171 Adsorbate Molecules, Total Energy: -6876.32343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 17130, 182 Adsorbate Molecules, Total Energy: -13783.99702 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +INITIALIZATION Cycle: 17140, 186 Adsorbate Molecules, Total Energy: -8154.28668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 17150, 189 Adsorbate Molecules, Total Energy: -7407.29269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 17160, 198 Adsorbate Molecules, Total Energy: -11737.73233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 17170, 199 Adsorbate Molecules, Total Energy: -10437.88037 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 17180, 203 Adsorbate Molecules, Total Energy: -10319.92343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 17190, 200 Adsorbate Molecules, Total Energy: -10803.07568 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 17200, 194 Adsorbate Molecules, Total Energy: -12557.21441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 17210, 192 Adsorbate Molecules, Total Energy: -15545.55109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 17220, 190 Adsorbate Molecules, Total Energy: -10179.87484 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 17230, 189 Adsorbate Molecules, Total Energy: -11058.46079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 17240, 193 Adsorbate Molecules, Total Energy: -10887.65923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 17250, 193 Adsorbate Molecules, Total Energy: -12996.18198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 17260, 194 Adsorbate Molecules, Total Energy: -9772.08312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 17270, 191 Adsorbate Molecules, Total Energy: -14681.76663 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 17280, 186 Adsorbate Molecules, Total Energy: -11530.74664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 17290, 189 Adsorbate Molecules, Total Energy: -11776.20947 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 17300, 187 Adsorbate Molecules, Total Energy: -11642.38632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 17310, 187 Adsorbate Molecules, Total Energy: -9851.05704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 17320, 180 Adsorbate Molecules, Total Energy: -12932.06590 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 17330, 175 Adsorbate Molecules, Total Energy: -10636.49020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 17340, 183 Adsorbate Molecules, Total Energy: -11390.79048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +INITIALIZATION Cycle: 17350, 183 Adsorbate Molecules, Total Energy: -9368.63467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +INITIALIZATION Cycle: 17360, 181 Adsorbate Molecules, Total Energy: -14097.06751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +INITIALIZATION Cycle: 17370, 179 Adsorbate Molecules, Total Energy: -11479.26697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 17380, 178 Adsorbate Molecules, Total Energy: -11450.06700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +INITIALIZATION Cycle: 17390, 185 Adsorbate Molecules, Total Energy: -10137.67942 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 17400, 188 Adsorbate Molecules, Total Energy: -9408.40862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 17410, 191 Adsorbate Molecules, Total Energy: -11732.71697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 17420, 200 Adsorbate Molecules, Total Energy: -12345.60430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 17430, 200 Adsorbate Molecules, Total Energy: -12530.40812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 17440, 193 Adsorbate Molecules, Total Energy: -9859.35470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 17450, 197 Adsorbate Molecules, Total Energy: -7531.52441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 17460, 204 Adsorbate Molecules, Total Energy: -9976.37818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 17470, 210 Adsorbate Molecules, Total Energy: -12030.44462 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +INITIALIZATION Cycle: 17480, 200 Adsorbate Molecules, Total Energy: -9202.85517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 17490, 206 Adsorbate Molecules, Total Energy: -12472.66576 || Component 0 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[Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +INITIALIZATION Cycle: 18820, 175 Adsorbate Molecules, Total Energy: -12246.05252 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 18830, 170 Adsorbate Molecules, Total Energy: -9233.70230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 18840, 168 Adsorbate Molecules, Total Energy: -9882.61250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 18850, 172 Adsorbate Molecules, Total Energy: -7356.41336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 18860, 159 Adsorbate Molecules, Total Energy: -10984.10278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 18870, 169 Adsorbate Molecules, Total Energy: -9970.60455 || Component 0 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[Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 18940, 164 Adsorbate Molecules, Total Energy: -10722.30388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 18950, 157 Adsorbate Molecules, Total Energy: -10411.28294 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 18960, 158 Adsorbate Molecules, Total Energy: -10660.40307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 18970, 164 Adsorbate Molecules, Total Energy: -12059.18967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 18980, 161 Adsorbate Molecules, Total Energy: -10310.95580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 18990, 158 Adsorbate Molecules, Total Energy: -11829.82914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 19000, 153 Adsorbate Molecules, Total Energy: -10512.41662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +INITIALIZATION Cycle: 19010, 158 Adsorbate Molecules, Total Energy: -9466.23601 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 19020, 160 Adsorbate Molecules, Total Energy: -9284.52473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 19030, 146 Adsorbate Molecules, Total Energy: -6988.90343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 19040, 147 Adsorbate Molecules, Total Energy: -9828.10812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 19050, 170 Adsorbate Molecules, Total Energy: -10165.83264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 19060, 160 Adsorbate Molecules, Total Energy: -8418.27753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 19070, 163 Adsorbate Molecules, Total Energy: -8116.23161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION Cycle: 19080, 161 Adsorbate Molecules, Total Energy: -13007.05710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 19090, 156 Adsorbate Molecules, Total Energy: -9584.49216 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 19100, 161 Adsorbate Molecules, Total Energy: -11420.47366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 19110, 157 Adsorbate Molecules, Total Energy: -10204.60819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 19120, 156 Adsorbate Molecules, Total Energy: -10980.41184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 19130, 152 Adsorbate Molecules, Total Energy: -9546.65513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 19140, 158 Adsorbate Molecules, Total Energy: -10727.42199 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 19150, 161 Adsorbate Molecules, Total Energy: -10504.60243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 19160, 154 Adsorbate Molecules, Total Energy: -7784.41345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 19170, 158 Adsorbate Molecules, Total Energy: -7841.53090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 19180, 145 Adsorbate Molecules, Total Energy: -9399.37926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 19190, 150 Adsorbate Molecules, Total Energy: -15434.19568 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 19200, 154 Adsorbate Molecules, Total Energy: -7950.81065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 19210, 150 Adsorbate Molecules, Total Energy: -6962.19412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 19220, 157 Adsorbate Molecules, Total Energy: -12861.50628 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 19230, 161 Adsorbate Molecules, Total Energy: -9089.98460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 19240, 163 Adsorbate Molecules, Total Energy: -6155.71659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION Cycle: 19250, 164 Adsorbate Molecules, Total Energy: -12112.88417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 19260, 155 Adsorbate Molecules, Total Energy: -11843.61061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 19270, 152 Adsorbate Molecules, Total Energy: -10348.29388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 19280, 157 Adsorbate Molecules, Total Energy: -10939.46857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 19290, 154 Adsorbate Molecules, Total Energy: -9458.31606 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 19300, 151 Adsorbate Molecules, Total Energy: -10512.27017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 19310, 150 Adsorbate Molecules, Total Energy: -8999.73928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 19320, 141 Adsorbate Molecules, Total Energy: -7565.22414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 19330, 139 Adsorbate Molecules, Total Energy: -6421.38107 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 19340, 143 Adsorbate Molecules, Total Energy: -6734.68896 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 19350, 144 Adsorbate Molecules, Total Energy: -7543.58577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 19360, 135 Adsorbate Molecules, Total Energy: -8184.27418 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 19370, 140 Adsorbate Molecules, Total Energy: -8021.66192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 19380, 141 Adsorbate Molecules, Total Energy: -8604.67556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 19390, 137 Adsorbate Molecules, Total Energy: -6420.98059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 19400, 148 Adsorbate Molecules, Total Energy: -7581.40782 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 19410, 145 Adsorbate Molecules, Total Energy: -9090.61222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 19420, 143 Adsorbate Molecules, Total Energy: -8342.78494 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 19430, 142 Adsorbate Molecules, Total Energy: -10626.08072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 19440, 147 Adsorbate Molecules, Total Energy: -10248.99192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 19450, 141 Adsorbate Molecules, Total Energy: -8128.90350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 19460, 138 Adsorbate Molecules, Total Energy: -7442.46054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 19470, 145 Adsorbate Molecules, Total Energy: -9179.22987 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 19480, 144 Adsorbate Molecules, Total Energy: -6584.95758 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 19490, 147 Adsorbate Molecules, Total Energy: -6638.66509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 19500, 148 Adsorbate Molecules, Total Energy: -8462.46813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 19510, 142 Adsorbate Molecules, Total Energy: -8926.62224 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 19520, 150 Adsorbate Molecules, Total Energy: -7918.93892 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 19530, 151 Adsorbate Molecules, Total Energy: -6759.43474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 19540, 150 Adsorbate Molecules, Total Energy: -7584.72111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 19550, 141 Adsorbate Molecules, Total Energy: -9707.93387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 19560, 140 Adsorbate Molecules, Total Energy: -9853.81683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 19570, 139 Adsorbate Molecules, Total Energy: -13188.95581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 19580, 143 Adsorbate Molecules, Total Energy: -15488.24817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 19590, 140 Adsorbate Molecules, Total Energy: -9981.28881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 19600, 135 Adsorbate Molecules, Total Energy: -8074.04565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 19610, 138 Adsorbate Molecules, Total Energy: -8214.92988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 19620, 143 Adsorbate Molecules, Total Energy: -9100.26760 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 19630, 145 Adsorbate Molecules, Total Energy: -8664.79796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 19640, 143 Adsorbate Molecules, Total Energy: -9237.46539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 19650, 148 Adsorbate Molecules, Total Energy: -7186.70981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 19660, 145 Adsorbate Molecules, Total Energy: -6711.50895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 19670, 154 Adsorbate Molecules, Total Energy: -10459.72533 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 19680, 147 Adsorbate Molecules, Total Energy: -10766.13352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 19690, 149 Adsorbate Molecules, Total Energy: -12157.95538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 19700, 153 Adsorbate Molecules, Total Energy: -6413.71767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +INITIALIZATION Cycle: 19710, 154 Adsorbate Molecules, Total Energy: -8015.51136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 19720, 144 Adsorbate Molecules, Total Energy: -12844.99562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 19730, 149 Adsorbate Molecules, Total Energy: -5384.56203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 19740, 148 Adsorbate Molecules, Total Energy: -10399.19084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 19750, 144 Adsorbate Molecules, Total Energy: -9202.02997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 19760, 150 Adsorbate Molecules, Total Energy: -8979.22145 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 19770, 145 Adsorbate Molecules, Total Energy: -9086.28046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 19780, 149 Adsorbate Molecules, Total Energy: -6057.65980 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 19790, 145 Adsorbate Molecules, Total Energy: -7463.75779 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 19800, 128 Adsorbate Molecules, Total Energy: -6845.67362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 19810, 129 Adsorbate Molecules, Total Energy: -7271.80079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 19820, 122 Adsorbate Molecules, Total Energy: -7334.53730 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 19830, 129 Adsorbate Molecules, Total Energy: -7281.57701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 19840, 130 Adsorbate Molecules, Total Energy: -9031.05987 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 19850, 130 Adsorbate Molecules, Total Energy: -5280.51530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 19860, 132 Adsorbate Molecules, Total Energy: -4979.59624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 19870, 129 Adsorbate Molecules, Total Energy: -6896.27791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 19880, 135 Adsorbate Molecules, Total Energy: -8392.76370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 19890, 136 Adsorbate Molecules, Total Energy: -6058.06747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 19900, 137 Adsorbate Molecules, Total Energy: -7512.27116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 19910, 142 Adsorbate Molecules, Total Energy: -7158.56829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 19920, 132 Adsorbate Molecules, Total Energy: -9101.07633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 19930, 137 Adsorbate Molecules, Total Energy: -9031.12477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 19940, 136 Adsorbate Molecules, Total Energy: -7662.54708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 19950, 138 Adsorbate Molecules, Total Energy: -6156.30502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 19960, 135 Adsorbate Molecules, Total Energy: -7813.02772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 19970, 136 Adsorbate Molecules, Total Energy: -5470.56361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 19980, 136 Adsorbate Molecules, Total Energy: -9110.29498 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 19990, 127 Adsorbate Molecules, Total Energy: -7003.67679 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 20000, 130 Adsorbate Molecules, Total Energy: -5292.52077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 20010, 129 Adsorbate Molecules, Total Energy: -6379.61019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 20020, 131 Adsorbate Molecules, Total Energy: -6991.68304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 20030, 139 Adsorbate Molecules, Total Energy: -9318.63704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 20040, 132 Adsorbate Molecules, Total Energy: -6913.35006 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 20050, 124 Adsorbate Molecules, Total Energy: -6774.20707 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 20060, 129 Adsorbate Molecules, Total Energy: -10469.68507 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 20070, 124 Adsorbate Molecules, Total Energy: -7369.25752 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 20080, 135 Adsorbate Molecules, Total Energy: -8175.11478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 20090, 125 Adsorbate Molecules, Total Energy: -6909.94603 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20100, 129 Adsorbate Molecules, Total Energy: -7723.14900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 20110, 133 Adsorbate Molecules, Total Energy: -6127.66922 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 20120, 130 Adsorbate Molecules, Total Energy: -8176.20111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 20130, 127 Adsorbate Molecules, Total Energy: -8131.12183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 20140, 133 Adsorbate Molecules, Total Energy: -8502.25532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 20150, 129 Adsorbate Molecules, Total Energy: -7541.42643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 20160, 134 Adsorbate Molecules, Total Energy: -5927.40926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 20170, 135 Adsorbate Molecules, Total Energy: -8686.11220 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 20180, 135 Adsorbate Molecules, Total Energy: -6751.26666 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 20190, 137 Adsorbate Molecules, Total Energy: -5067.38134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 20200, 139 Adsorbate Molecules, Total Energy: -8508.51150 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 20210, 124 Adsorbate Molecules, Total Energy: -5883.56167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 20220, 121 Adsorbate Molecules, Total Energy: -8595.36559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 20230, 120 Adsorbate Molecules, Total Energy: -8757.81190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 20240, 115 Adsorbate Molecules, Total Energy: -4102.01756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 20250, 117 Adsorbate Molecules, Total Energy: -7109.39417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 20260, 115 Adsorbate Molecules, Total Energy: -4483.89830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 20270, 126 Adsorbate Molecules, Total Energy: -6013.65045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 20280, 125 Adsorbate Molecules, Total Energy: -6399.12777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20290, 128 Adsorbate Molecules, Total Energy: -6994.49950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 20300, 125 Adsorbate Molecules, Total Energy: -9141.69439 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20310, 129 Adsorbate Molecules, Total Energy: -10980.41526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 20320, 132 Adsorbate Molecules, Total Energy: -8974.71937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 20330, 132 Adsorbate Molecules, Total Energy: -7598.57632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 20340, 136 Adsorbate Molecules, Total Energy: -5575.88129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 20350, 129 Adsorbate Molecules, Total Energy: -6058.03727 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 20360, 122 Adsorbate Molecules, Total Energy: -3663.42019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 20370, 125 Adsorbate Molecules, Total Energy: -6700.58970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20380, 122 Adsorbate Molecules, Total Energy: -11088.39624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 20390, 128 Adsorbate Molecules, Total Energy: -8771.79125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 20400, 117 Adsorbate Molecules, Total Energy: -10185.50998 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 20410, 126 Adsorbate Molecules, Total Energy: -7129.90108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 20420, 129 Adsorbate Molecules, Total Energy: -8583.53135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 20430, 130 Adsorbate Molecules, Total Energy: -4308.38505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 20440, 133 Adsorbate Molecules, Total Energy: -7331.64378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 20450, 129 Adsorbate Molecules, Total Energy: -5734.71740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 20460, 132 Adsorbate Molecules, Total Energy: -7929.65808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 20470, 131 Adsorbate Molecules, Total Energy: -7803.52774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 20480, 127 Adsorbate Molecules, Total Energy: -7359.46826 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 20490, 130 Adsorbate Molecules, Total Energy: -6095.73573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 20500, 129 Adsorbate Molecules, Total Energy: -10240.96936 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 20510, 118 Adsorbate Molecules, Total Energy: -7647.16607 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 20520, 120 Adsorbate Molecules, Total Energy: -11694.52608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 20530, 125 Adsorbate Molecules, Total Energy: -6191.88590 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20540, 125 Adsorbate Molecules, Total Energy: -8497.62341 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20550, 123 Adsorbate Molecules, Total Energy: -6666.68187 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 20560, 125 Adsorbate Molecules, Total Energy: -7177.52925 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20570, 127 Adsorbate Molecules, Total Energy: -6940.20533 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 20580, 121 Adsorbate Molecules, Total Energy: -7041.04191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 20590, 122 Adsorbate Molecules, Total Energy: -8541.40392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 20600, 124 Adsorbate Molecules, Total Energy: -7651.91423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 20610, 118 Adsorbate Molecules, Total Energy: -6017.05119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 20620, 122 Adsorbate Molecules, Total Energy: -6213.28720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 20630, 128 Adsorbate Molecules, Total Energy: -7442.22582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 20640, 128 Adsorbate Molecules, Total Energy: -9006.22405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 20650, 125 Adsorbate Molecules, Total Energy: -9520.58775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20660, 132 Adsorbate Molecules, Total Energy: -5296.52965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 20670, 131 Adsorbate Molecules, Total Energy: -7384.63946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 20680, 144 Adsorbate Molecules, Total Energy: -8884.67285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 20690, 145 Adsorbate Molecules, Total Energy: -8537.67156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 20700, 150 Adsorbate Molecules, Total Energy: -8204.88185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 20710, 156 Adsorbate Molecules, Total Energy: -7985.77245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 20720, 148 Adsorbate Molecules, Total Energy: -8368.33285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 20730, 136 Adsorbate Molecules, Total Energy: -7909.66315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 20740, 137 Adsorbate Molecules, Total Energy: -7585.13461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 20750, 138 Adsorbate Molecules, Total Energy: -6263.63860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 20760, 140 Adsorbate Molecules, Total Energy: -9762.93602 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 20770, 125 Adsorbate Molecules, Total Energy: -6679.72057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20780, 126 Adsorbate Molecules, Total Energy: -9147.97028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 20790, 120 Adsorbate Molecules, Total Energy: -7885.81509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 20800, 118 Adsorbate Molecules, Total Energy: -8484.81168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 20810, 123 Adsorbate Molecules, Total Energy: -6906.19848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 20820, 121 Adsorbate Molecules, Total Energy: -8104.95863 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 20830, 119 Adsorbate Molecules, Total Energy: -9475.12304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 20840, 124 Adsorbate Molecules, Total Energy: -5812.82640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 20850, 126 Adsorbate Molecules, Total Energy: -8184.51427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 20860, 122 Adsorbate Molecules, Total Energy: -6653.16369 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 20870, 119 Adsorbate Molecules, Total Energy: -7178.87140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 20880, 120 Adsorbate Molecules, Total Energy: -9160.80935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 20890, 119 Adsorbate Molecules, Total Energy: -7198.13310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 20900, 116 Adsorbate Molecules, Total Energy: -7469.74204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 20910, 125 Adsorbate Molecules, Total Energy: -9121.20608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 20920, 120 Adsorbate Molecules, Total Energy: -6748.19030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 20930, 122 Adsorbate Molecules, Total Energy: -5606.16617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 20940, 124 Adsorbate Molecules, Total Energy: -4681.74134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 20950, 127 Adsorbate Molecules, Total Energy: -9117.31805 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 20960, 116 Adsorbate Molecules, Total Energy: -6199.05788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 20970, 112 Adsorbate Molecules, Total Energy: -9876.25002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 20980, 117 Adsorbate Molecules, Total Energy: -7539.45541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 20990, 108 Adsorbate Molecules, Total Energy: -5720.57676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +INITIALIZATION Cycle: 21000, 111 Adsorbate Molecules, Total Energy: -6668.32692 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +INITIALIZATION Cycle: 21010, 124 Adsorbate Molecules, Total Energy: -6505.57066 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 21020, 121 Adsorbate Molecules, Total Energy: -6421.31848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 21030, 126 Adsorbate Molecules, Total Energy: -7359.66514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 21040, 123 Adsorbate Molecules, Total Energy: -7597.38099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 21050, 123 Adsorbate Molecules, Total Energy: -8873.05165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 21060, 127 Adsorbate Molecules, Total Energy: -8956.41233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 21070, 137 Adsorbate Molecules, Total Energy: -7900.55336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 21080, 136 Adsorbate Molecules, Total Energy: -5830.80937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 21090, 132 Adsorbate Molecules, Total Energy: -9689.39686 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 21100, 128 Adsorbate Molecules, Total Energy: -7282.32161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 21110, 130 Adsorbate Molecules, Total Energy: -8176.31847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 21120, 140 Adsorbate Molecules, Total Energy: -11952.22916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 21130, 146 Adsorbate Molecules, Total Energy: -6398.12178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 21140, 150 Adsorbate Molecules, Total Energy: -6453.17828 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 21150, 150 Adsorbate Molecules, Total Energy: -8668.11643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 21160, 161 Adsorbate Molecules, Total Energy: -8917.87494 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 21170, 155 Adsorbate Molecules, Total Energy: -6454.55656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 21180, 165 Adsorbate Molecules, Total Energy: -8693.13538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +INITIALIZATION Cycle: 21190, 163 Adsorbate Molecules, Total Energy: -7751.95719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION Cycle: 21200, 166 Adsorbate Molecules, Total Energy: -8311.97252 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 21210, 167 Adsorbate Molecules, Total Energy: -13351.97852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 21220, 166 Adsorbate Molecules, Total Energy: -14107.63727 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 21230, 166 Adsorbate Molecules, Total Energy: -9497.33202 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 21240, 157 Adsorbate Molecules, Total Energy: -7720.75147 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 21250, 160 Adsorbate Molecules, Total Energy: -11504.09589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 21260, 160 Adsorbate Molecules, Total Energy: -13299.00149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 21270, 154 Adsorbate Molecules, Total Energy: -8837.03477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 21280, 150 Adsorbate Molecules, Total Energy: -8840.55865 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 21290, 138 Adsorbate Molecules, Total Energy: -7299.54017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 21300, 147 Adsorbate Molecules, Total Energy: -7510.25323 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 21310, 143 Adsorbate Molecules, Total Energy: -9506.95336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 21320, 142 Adsorbate Molecules, Total Energy: -6751.90859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 21330, 145 Adsorbate Molecules, Total Energy: -9590.96847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 21340, 137 Adsorbate Molecules, Total Energy: -7665.91170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 21350, 133 Adsorbate Molecules, Total Energy: -6085.91815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 21360, 134 Adsorbate Molecules, Total Energy: -5248.26257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 21370, 134 Adsorbate Molecules, Total Energy: -9801.06939 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 21380, 133 Adsorbate Molecules, Total Energy: -5408.85822 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 21390, 137 Adsorbate Molecules, Total Energy: -6168.62397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 21400, 132 Adsorbate Molecules, Total Energy: -8957.31746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 21410, 132 Adsorbate Molecules, Total Energy: -7800.95574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 21420, 136 Adsorbate Molecules, Total Energy: -7062.54964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 21430, 137 Adsorbate Molecules, Total Energy: -6111.18578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 21440, 144 Adsorbate Molecules, Total Energy: -8571.71945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 21450, 140 Adsorbate Molecules, Total Energy: -7973.23216 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 21460, 146 Adsorbate Molecules, Total Energy: -10472.63311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 21470, 140 Adsorbate Molecules, Total Energy: -10086.60702 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 21480, 137 Adsorbate Molecules, Total Energy: -6412.69575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 21490, 126 Adsorbate Molecules, Total Energy: -7415.26521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 21500, 128 Adsorbate Molecules, Total Energy: -5112.72300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 21510, 136 Adsorbate Molecules, Total Energy: -9328.36346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 21520, 132 Adsorbate Molecules, Total Energy: -8011.64796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 21530, 130 Adsorbate Molecules, Total Energy: -6412.42458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 21540, 130 Adsorbate Molecules, Total Energy: -9389.21455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 21550, 141 Adsorbate Molecules, Total Energy: -6117.77571 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 21560, 139 Adsorbate Molecules, Total Energy: -9942.62887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 21570, 129 Adsorbate Molecules, Total Energy: -8633.47002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 21580, 128 Adsorbate Molecules, Total Energy: -7509.16386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 21590, 136 Adsorbate Molecules, Total Energy: -9260.69131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 21600, 144 Adsorbate Molecules, Total Energy: -8763.24571 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 21610, 135 Adsorbate Molecules, Total Energy: -8213.31993 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 21620, 137 Adsorbate Molecules, Total Energy: -7565.37310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 21630, 145 Adsorbate Molecules, Total Energy: -9099.00582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 21640, 144 Adsorbate Molecules, Total Energy: -9686.40490 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 21650, 139 Adsorbate Molecules, Total Energy: -10093.93457 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 21660, 140 Adsorbate Molecules, Total Energy: -7701.21899 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 21670, 139 Adsorbate Molecules, Total Energy: -7144.75496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 21680, 135 Adsorbate Molecules, Total Energy: -11297.03525 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 21690, 134 Adsorbate Molecules, Total Energy: -10349.69175 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 21700, 139 Adsorbate Molecules, Total Energy: -9554.40133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 21710, 137 Adsorbate Molecules, Total Energy: -10345.17628 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 21720, 130 Adsorbate Molecules, Total Energy: -7119.94206 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 21730, 135 Adsorbate Molecules, Total Energy: -7273.69821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 21740, 134 Adsorbate Molecules, Total Energy: -6565.50518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 21750, 129 Adsorbate Molecules, Total Energy: -7229.31596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 21760, 124 Adsorbate Molecules, Total Energy: -7036.63497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 21770, 119 Adsorbate Molecules, Total Energy: -5937.82075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 21780, 121 Adsorbate Molecules, Total Energy: -6020.92509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 21790, 119 Adsorbate Molecules, Total Energy: -7013.90941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 21800, 115 Adsorbate Molecules, Total Energy: -7348.33536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 21810, 117 Adsorbate Molecules, Total Energy: -6520.57726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 21820, 118 Adsorbate Molecules, Total Energy: -7528.35782 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 21830, 129 Adsorbate Molecules, Total Energy: -7162.09848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 21840, 130 Adsorbate Molecules, Total Energy: -9793.17361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 21850, 125 Adsorbate Molecules, Total Energy: -7084.87040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 21860, 123 Adsorbate Molecules, Total Energy: -5782.78334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 21870, 117 Adsorbate Molecules, Total Energy: -5833.06902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 21880, 118 Adsorbate Molecules, Total Energy: -5703.77218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 21890, 129 Adsorbate Molecules, Total Energy: -5487.53744 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 21900, 132 Adsorbate Molecules, Total Energy: -9378.91236 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 21910, 134 Adsorbate Molecules, Total Energy: -8307.63724 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 21920, 147 Adsorbate Molecules, Total Energy: -7921.48923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 21930, 146 Adsorbate Molecules, Total Energy: -11884.18440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 21940, 140 Adsorbate Molecules, Total Energy: -8213.00836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 21950, 144 Adsorbate Molecules, Total Energy: -8099.61145 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 21960, 142 Adsorbate Molecules, Total Energy: -8266.16363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 21970, 143 Adsorbate Molecules, Total Energy: -10751.97579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 21980, 140 Adsorbate Molecules, Total Energy: -8153.75287 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 21990, 148 Adsorbate Molecules, Total Energy: -6435.05526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 22000, 143 Adsorbate Molecules, Total Energy: -10594.02383 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 22010, 141 Adsorbate Molecules, Total Energy: -9070.68174 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 22020, 150 Adsorbate Molecules, Total Energy: -10987.29638 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 22030, 143 Adsorbate Molecules, Total Energy: -10669.47833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 22040, 142 Adsorbate Molecules, Total Energy: -7937.29937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 22050, 144 Adsorbate Molecules, Total Energy: -7130.90235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 22060, 142 Adsorbate Molecules, Total Energy: -12017.98964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 22070, 143 Adsorbate Molecules, Total Energy: -9818.99417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 22080, 147 Adsorbate Molecules, Total Energy: -5842.89112 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 22090, 137 Adsorbate Molecules, Total Energy: -6209.20151 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 22100, 134 Adsorbate Molecules, Total Energy: -7517.58582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 22110, 134 Adsorbate Molecules, Total Energy: -8298.38420 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 22120, 137 Adsorbate Molecules, Total Energy: -7025.68638 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 22130, 138 Adsorbate Molecules, Total Energy: -8641.32577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 22140, 146 Adsorbate Molecules, Total Energy: -8975.18892 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 22150, 147 Adsorbate Molecules, Total Energy: -10802.01162 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 22160, 138 Adsorbate Molecules, Total Energy: -11415.73184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 22170, 141 Adsorbate Molecules, Total Energy: -10331.32625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 22180, 145 Adsorbate Molecules, Total Energy: -9331.85694 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 22190, 145 Adsorbate Molecules, Total Energy: -8170.82569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 22200, 134 Adsorbate Molecules, Total Energy: -9098.29475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 22210, 135 Adsorbate Molecules, Total Energy: -7677.42090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 22220, 133 Adsorbate Molecules, Total Energy: -5855.88563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 22230, 147 Adsorbate Molecules, Total Energy: -8951.02290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 22240, 152 Adsorbate Molecules, Total Energy: -9670.96802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 22250, 151 Adsorbate Molecules, Total Energy: -6501.46425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 22260, 150 Adsorbate Molecules, Total Energy: -7426.42395 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 22270, 153 Adsorbate Molecules, Total Energy: -8251.48186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +INITIALIZATION Cycle: 22280, 156 Adsorbate Molecules, Total Energy: -9461.81950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 22290, 157 Adsorbate Molecules, Total Energy: -9687.26177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 22300, 159 Adsorbate Molecules, Total Energy: -6248.90602 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 22310, 158 Adsorbate Molecules, Total Energy: -9571.68228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 22320, 150 Adsorbate Molecules, Total Energy: -10039.06096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 22330, 157 Adsorbate Molecules, Total Energy: -7235.26204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 22340, 160 Adsorbate Molecules, Total Energy: -7169.29970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 22350, 156 Adsorbate Molecules, Total Energy: -6825.75100 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 22360, 148 Adsorbate Molecules, Total Energy: -9355.64756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 22370, 151 Adsorbate Molecules, Total Energy: -12258.86298 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 22380, 148 Adsorbate Molecules, Total Energy: -8407.66776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 22390, 144 Adsorbate Molecules, Total Energy: -9482.73075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 22400, 140 Adsorbate Molecules, Total Energy: -9411.26012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 22410, 136 Adsorbate Molecules, Total Energy: -7474.66953 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 22420, 133 Adsorbate Molecules, Total Energy: -9945.60695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 22430, 127 Adsorbate Molecules, Total Energy: -5808.36745 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 22440, 127 Adsorbate Molecules, Total Energy: -7392.41323 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 22450, 132 Adsorbate Molecules, Total Energy: -6044.65301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 22460, 131 Adsorbate Molecules, Total Energy: -7485.34766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 22470, 129 Adsorbate Molecules, Total Energy: -4600.94303 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 22480, 137 Adsorbate Molecules, Total Energy: -6873.87005 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 22490, 136 Adsorbate Molecules, Total Energy: -9441.55548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 22500, 148 Adsorbate Molecules, Total Energy: -6351.77415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 22510, 135 Adsorbate Molecules, Total Energy: -8460.21665 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 22520, 131 Adsorbate Molecules, Total Energy: -6501.40064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 22530, 141 Adsorbate Molecules, Total Energy: -7177.70852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 22540, 160 Adsorbate Molecules, Total Energy: -8199.80827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 22550, 149 Adsorbate Molecules, Total Energy: -7501.22375 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 22560, 142 Adsorbate Molecules, Total Energy: -10642.56696 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 22570, 135 Adsorbate Molecules, Total Energy: -6212.72115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 22580, 135 Adsorbate Molecules, Total Energy: -7606.77324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 22590, 133 Adsorbate Molecules, Total Energy: -7362.62989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 22600, 125 Adsorbate Molecules, Total Energy: -7522.51891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 22610, 134 Adsorbate Molecules, Total Energy: -6066.97695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 22620, 126 Adsorbate Molecules, Total Energy: -7427.11606 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 22630, 126 Adsorbate Molecules, Total Energy: -6708.91804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 22640, 130 Adsorbate Molecules, Total Energy: -8451.16790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 22650, 128 Adsorbate Molecules, Total Energy: -7395.89335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 22660, 135 Adsorbate Molecules, Total Energy: -8601.26068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 22670, 132 Adsorbate Molecules, Total Energy: -8331.37162 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 22680, 132 Adsorbate Molecules, Total Energy: -9210.38924 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 22690, 133 Adsorbate Molecules, Total Energy: -8058.60860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 22700, 133 Adsorbate Molecules, Total Energy: -12270.56962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 22710, 142 Adsorbate Molecules, Total Energy: -7578.02951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 22720, 138 Adsorbate Molecules, Total Energy: -6475.11719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 22730, 147 Adsorbate Molecules, Total Energy: -12698.50352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 22740, 148 Adsorbate Molecules, Total Energy: -10718.82440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 22750, 142 Adsorbate Molecules, Total Energy: -11079.12269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 22760, 147 Adsorbate Molecules, Total Energy: -8340.74543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 22770, 138 Adsorbate Molecules, Total Energy: -7687.95710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 22780, 136 Adsorbate Molecules, Total Energy: -8694.19092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 22790, 144 Adsorbate Molecules, Total Energy: -7463.35500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 22800, 142 Adsorbate Molecules, Total Energy: -7774.41433 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 22810, 142 Adsorbate Molecules, Total Energy: -11741.76622 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 22820, 151 Adsorbate Molecules, Total Energy: -12871.26397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 22830, 158 Adsorbate Molecules, Total Energy: -8969.20631 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 22840, 149 Adsorbate Molecules, Total Energy: -10012.61791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 22850, 145 Adsorbate Molecules, Total Energy: -8724.70406 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 22860, 144 Adsorbate Molecules, Total Energy: -9822.98695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 22870, 145 Adsorbate Molecules, Total Energy: -7702.73350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 22880, 150 Adsorbate Molecules, Total Energy: -9033.23420 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 22890, 142 Adsorbate Molecules, Total Energy: -11308.47996 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 22900, 139 Adsorbate Molecules, Total Energy: -11001.51023 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 22910, 131 Adsorbate Molecules, Total Energy: -7729.52149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 22920, 130 Adsorbate Molecules, Total Energy: -7525.43063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 22930, 121 Adsorbate Molecules, Total Energy: -7039.20852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 22940, 137 Adsorbate Molecules, Total Energy: -7104.39907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 22950, 131 Adsorbate Molecules, Total Energy: -7565.78478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 22960, 132 Adsorbate Molecules, Total Energy: -10602.90761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 22970, 126 Adsorbate Molecules, Total Energy: -7055.11989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 22980, 127 Adsorbate Molecules, Total Energy: -8687.62741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 22990, 128 Adsorbate Molecules, Total Energy: -5228.53908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 23000, 130 Adsorbate Molecules, Total Energy: -7026.69444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 23010, 132 Adsorbate Molecules, Total Energy: -6394.52253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 23020, 135 Adsorbate Molecules, Total Energy: -4604.86618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 23030, 135 Adsorbate Molecules, Total Energy: -8075.81982 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 23040, 131 Adsorbate Molecules, Total Energy: -6030.96443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 23050, 133 Adsorbate Molecules, Total Energy: -5670.32840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 23060, 145 Adsorbate Molecules, Total Energy: -8687.37312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 23070, 142 Adsorbate Molecules, Total Energy: -9817.46777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 23080, 140 Adsorbate Molecules, Total Energy: -7489.21985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 23090, 136 Adsorbate Molecules, Total Energy: -8491.91478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 23100, 138 Adsorbate Molecules, Total Energy: -7129.26851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 23110, 131 Adsorbate Molecules, Total Energy: -8857.73940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 23120, 140 Adsorbate Molecules, Total Energy: -8188.15523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 23130, 140 Adsorbate Molecules, Total Energy: -7483.55411 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 23140, 141 Adsorbate Molecules, Total Energy: -8184.56382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 23150, 132 Adsorbate Molecules, Total Energy: -8467.57249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 23160, 133 Adsorbate Molecules, Total Energy: -7886.33662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 23170, 138 Adsorbate Molecules, Total Energy: -10534.23165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 23180, 141 Adsorbate Molecules, Total Energy: -9515.20406 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 23190, 137 Adsorbate Molecules, Total Energy: -10833.42596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 23200, 138 Adsorbate Molecules, Total Energy: -5601.37809 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 23210, 132 Adsorbate Molecules, Total Energy: -5020.98219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 23220, 140 Adsorbate Molecules, Total Energy: -10549.72632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 23230, 143 Adsorbate Molecules, Total Energy: -8093.56275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 23240, 140 Adsorbate Molecules, Total Energy: -10077.82901 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 23250, 144 Adsorbate Molecules, Total Energy: -5833.81588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 23260, 146 Adsorbate Molecules, Total Energy: -6650.98028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 23270, 149 Adsorbate Molecules, Total Energy: -6088.13444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 23280, 151 Adsorbate Molecules, Total Energy: -9710.76532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 23290, 149 Adsorbate Molecules, Total Energy: -10485.69472 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 23300, 144 Adsorbate Molecules, Total Energy: -7737.15851 || 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[Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 23910, 178 Adsorbate Molecules, Total Energy: -11200.64674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +INITIALIZATION Cycle: 23920, 170 Adsorbate Molecules, Total Energy: -8905.26958 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 23930, 171 Adsorbate Molecules, Total Energy: -10375.39404 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 23940, 176 Adsorbate Molecules, Total Energy: -13131.86681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 23950, 174 Adsorbate Molecules, Total Energy: -9267.21741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 23960, 175 Adsorbate Molecules, Total Energy: -10277.76827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 23970, 180 Adsorbate Molecules, Total Energy: -10447.55350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 23980, 188 Adsorbate Molecules, Total Energy: -14320.17965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 23990, 187 Adsorbate Molecules, Total Energy: -7847.85773 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 24000, 185 Adsorbate Molecules, Total Energy: -15435.44387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 24010, 177 Adsorbate Molecules, Total Energy: -9454.81027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 24020, 187 Adsorbate Molecules, Total Energy: -11568.53800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 24030, 177 Adsorbate Molecules, Total Energy: -10806.06893 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 24040, 173 Adsorbate Molecules, Total Energy: -8463.01054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +INITIALIZATION Cycle: 24050, 173 Adsorbate Molecules, Total Energy: -11959.01179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +INITIALIZATION Cycle: 24060, 168 Adsorbate Molecules, Total Energy: -10652.14737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 24070, 174 Adsorbate Molecules, Total Energy: -8187.14456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 24080, 170 Adsorbate Molecules, Total Energy: -9284.16573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 24090, 168 Adsorbate Molecules, Total Energy: -11786.28350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 24100, 172 Adsorbate Molecules, Total Energy: -12210.21761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 24110, 162 Adsorbate Molecules, Total Energy: -10262.36629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 24120, 157 Adsorbate Molecules, Total Energy: -9402.90662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 24130, 151 Adsorbate Molecules, Total Energy: -8486.07696 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 24140, 159 Adsorbate Molecules, Total Energy: -9118.53840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 24150, 151 Adsorbate Molecules, Total Energy: -9728.71558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 24160, 146 Adsorbate Molecules, Total Energy: -7680.51047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 24170, 137 Adsorbate Molecules, Total Energy: -7086.08460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 24180, 150 Adsorbate Molecules, Total Energy: -8854.61947 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 24190, 150 Adsorbate Molecules, Total Energy: -7880.79161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 24200, 150 Adsorbate Molecules, Total Energy: -9579.74574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 24210, 145 Adsorbate Molecules, Total Energy: -7527.28504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 24220, 153 Adsorbate Molecules, Total Energy: -8030.19677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +INITIALIZATION Cycle: 24230, 158 Adsorbate Molecules, Total Energy: -8259.54859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 24240, 149 Adsorbate Molecules, Total Energy: -7838.54396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 24250, 153 Adsorbate Molecules, Total Energy: -8681.52615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +INITIALIZATION Cycle: 24260, 155 Adsorbate Molecules, Total Energy: -7827.17639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 24270, 160 Adsorbate Molecules, Total Energy: -10049.24588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 24280, 156 Adsorbate Molecules, Total Energy: -10305.65547 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 24290, 157 Adsorbate Molecules, Total Energy: -9609.04703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 24300, 154 Adsorbate Molecules, Total Energy: -13324.02371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 24310, 159 Adsorbate Molecules, Total Energy: -10021.49769 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 24320, 158 Adsorbate Molecules, Total Energy: -10477.43543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 24330, 149 Adsorbate Molecules, Total Energy: -8394.68434 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 24340, 140 Adsorbate Molecules, Total Energy: -5054.33697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 24350, 148 Adsorbate Molecules, Total Energy: -9072.63305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 24360, 150 Adsorbate Molecules, Total Energy: -9629.44870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 24370, 149 Adsorbate Molecules, Total Energy: -7815.27637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 24380, 145 Adsorbate Molecules, Total Energy: -9601.95948 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 24390, 142 Adsorbate Molecules, Total Energy: -6645.56123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 24400, 145 Adsorbate Molecules, Total Energy: -6664.22683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 24410, 145 Adsorbate Molecules, Total Energy: -10084.87033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 24420, 150 Adsorbate Molecules, Total Energy: -8873.74876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 24430, 152 Adsorbate Molecules, Total Energy: -9241.77662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 24440, 152 Adsorbate Molecules, Total Energy: -9952.79900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 24450, 148 Adsorbate Molecules, Total Energy: -6400.50060 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 24460, 147 Adsorbate Molecules, Total Energy: -8208.12891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 24470, 149 Adsorbate Molecules, Total Energy: -8990.26441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 24480, 142 Adsorbate Molecules, Total Energy: -10513.68464 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 24490, 139 Adsorbate Molecules, Total Energy: -7804.19124 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 24500, 139 Adsorbate Molecules, Total Energy: -8529.04167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 24510, 146 Adsorbate Molecules, Total Energy: -8545.15219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 24520, 155 Adsorbate Molecules, Total Energy: -9949.82828 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 24530, 154 Adsorbate Molecules, Total Energy: -7915.47163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 24540, 154 Adsorbate Molecules, Total Energy: -7902.97973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 24550, 159 Adsorbate Molecules, Total Energy: -5218.62028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 24560, 151 Adsorbate Molecules, Total Energy: -9488.74671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 24570, 158 Adsorbate Molecules, Total Energy: -8645.23502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 24580, 159 Adsorbate Molecules, Total Energy: -8454.63819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 24590, 160 Adsorbate Molecules, Total Energy: -7626.70265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 24600, 152 Adsorbate Molecules, Total Energy: -14440.83329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 24610, 148 Adsorbate Molecules, Total Energy: -11620.12995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 24620, 151 Adsorbate Molecules, Total Energy: -9019.66320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 24630, 148 Adsorbate Molecules, Total Energy: -8723.62773 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 24640, 144 Adsorbate Molecules, Total Energy: -10982.80430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 24650, 140 Adsorbate Molecules, Total Energy: -8539.32949 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 24660, 148 Adsorbate Molecules, Total Energy: -6046.92071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 24670, 148 Adsorbate Molecules, Total Energy: -7996.87328 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 24680, 150 Adsorbate Molecules, Total Energy: -6644.43851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 24690, 150 Adsorbate Molecules, Total Energy: -8290.86962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 24700, 146 Adsorbate Molecules, Total Energy: -6894.35517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 24710, 149 Adsorbate Molecules, Total Energy: -12547.44746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 24720, 151 Adsorbate Molecules, Total Energy: -6418.69666 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 24730, 152 Adsorbate Molecules, Total Energy: -10207.64508 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 24740, 145 Adsorbate Molecules, Total Energy: -6711.20732 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 24750, 140 Adsorbate Molecules, Total Energy: -7882.00039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 24760, 141 Adsorbate Molecules, Total Energy: -7451.05569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 24770, 127 Adsorbate Molecules, Total Energy: -8712.26646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 24780, 140 Adsorbate Molecules, Total Energy: -9901.58625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 24790, 129 Adsorbate Molecules, Total Energy: -8362.72933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 24800, 131 Adsorbate Molecules, Total Energy: -9630.80777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 24810, 124 Adsorbate Molecules, Total Energy: -6903.48547 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 24820, 131 Adsorbate Molecules, Total Energy: -9491.66042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 24830, 143 Adsorbate Molecules, Total Energy: -9508.77671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 24840, 138 Adsorbate Molecules, Total Energy: -11800.45137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 24850, 138 Adsorbate Molecules, Total Energy: -7914.53193 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 24860, 144 Adsorbate Molecules, Total Energy: -7526.24438 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 24870, 136 Adsorbate Molecules, Total Energy: -8206.30168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 24880, 141 Adsorbate Molecules, Total Energy: -7392.08759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 24890, 139 Adsorbate Molecules, Total Energy: -8618.93259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 24900, 142 Adsorbate Molecules, Total Energy: -8784.43393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 24910, 139 Adsorbate Molecules, Total Energy: -3586.16239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 24920, 139 Adsorbate Molecules, Total Energy: -6985.84281 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 24930, 141 Adsorbate Molecules, Total Energy: -6066.43964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 24940, 140 Adsorbate Molecules, Total Energy: -5176.49288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 24950, 136 Adsorbate Molecules, Total Energy: -7586.02146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 24960, 140 Adsorbate Molecules, Total Energy: -8911.31175 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 24970, 142 Adsorbate Molecules, Total Energy: -9280.04023 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 24980, 146 Adsorbate Molecules, Total Energy: -8394.79420 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 24990, 150 Adsorbate Molecules, Total Energy: -8459.46063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 688102 +Translation Accepted: 494299 +Max Translation: 5.0000000000, 5.0000000000, 5.0000000000 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 688628 +Rotation Accepted: 567137 +Max Rotation: 3.1400000000, 3.1400000000, 3.1400000000 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 705967 +Reinsertion Accepted: 518965 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 0 +GIBBS VOLUME MOVE ACCEPTED: 0 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 3814936 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 164180 +====================================================================== +=====================VOLUME MOVE STATISTICS for BOX [1]===================== +VOLUME MOVE ATTEMPTS: 280919 +VOLUME MOVE ACCEPTED: 143778 +VOLUME MOVE MAX CHANGE: 0.14026 +VOLUME MOVE TOOK : 168.85025 [seconds] +====================================================================== +=============================== +== INITIALIZATION PHASE ENDS == +=============================== +================================== +== RUNNING EQUILIBRATION PHASE == +================================== +=============================== +== EQUILIBRATION PHASE ENDS == +=============================== +================================== +== RUNNING PRODUCTION PHASE == +================================== +PRODUCTION Cycle: 0, 151 Adsorbate Molecules, Total Energy: -7553.93218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10, 144 Adsorbate Molecules, Total Energy: -8567.17648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20, 145 Adsorbate Molecules, Total Energy: -7456.50800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 30, 150 Adsorbate Molecules, Total Energy: -11905.98273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 40, 145 Adsorbate Molecules, Total Energy: -7819.93253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 50, 140 Adsorbate Molecules, Total Energy: -7194.48258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 60, 130 Adsorbate Molecules, Total Energy: -7703.54445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 70, 140 Adsorbate Molecules, Total Energy: -7696.06444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 80, 136 Adsorbate Molecules, Total Energy: -7036.48978 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 90, 130 Adsorbate Molecules, Total Energy: -6916.34791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 100, 131 Adsorbate Molecules, Total Energy: -6469.13940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 110, 131 Adsorbate Molecules, Total Energy: -5204.85579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 120, 129 Adsorbate Molecules, Total Energy: -6427.83473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 130, 127 Adsorbate Molecules, Total Energy: -6350.35748 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 140, 122 Adsorbate Molecules, Total Energy: -7891.18285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 150, 129 Adsorbate Molecules, Total Energy: -5362.98933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 160, 136 Adsorbate Molecules, Total Energy: -10178.37271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 170, 133 Adsorbate Molecules, Total Energy: -5508.61524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 180, 131 Adsorbate Molecules, Total Energy: -5479.36489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 190, 138 Adsorbate Molecules, Total Energy: -6077.36923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 200, 138 Adsorbate Molecules, Total Energy: -7548.84233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 210, 135 Adsorbate Molecules, Total Energy: -8306.70728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 220, 138 Adsorbate Molecules, Total Energy: -9080.04700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 230, 148 Adsorbate Molecules, Total Energy: -8531.78826 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 240, 140 Adsorbate Molecules, Total Energy: -10566.86476 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 250, 144 Adsorbate Molecules, Total Energy: -12281.16058 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 260, 147 Adsorbate Molecules, Total Energy: -9018.80095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 270, 146 Adsorbate Molecules, Total Energy: -9731.80541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 280, 146 Adsorbate Molecules, Total Energy: -6577.30641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 290, 146 Adsorbate Molecules, Total Energy: -10939.08052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 300, 149 Adsorbate Molecules, Total Energy: -10060.20726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 310, 154 Adsorbate Molecules, Total Energy: -7565.51608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 320, 143 Adsorbate Molecules, Total Energy: -9611.17224 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 330, 148 Adsorbate Molecules, Total Energy: -6561.40661 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 340, 140 Adsorbate Molecules, Total Energy: -9268.76412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 350, 143 Adsorbate Molecules, Total Energy: -7115.57024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 360, 141 Adsorbate Molecules, Total Energy: -10864.01676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 370, 142 Adsorbate Molecules, Total Energy: -8781.07342 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 380, 144 Adsorbate Molecules, Total Energy: -6831.14810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 390, 144 Adsorbate Molecules, Total Energy: -9432.20399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 400, 140 Adsorbate Molecules, Total Energy: -8276.27657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 410, 140 Adsorbate Molecules, Total Energy: -7807.60299 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 420, 142 Adsorbate Molecules, Total Energy: -7362.17820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 430, 140 Adsorbate Molecules, Total Energy: -9837.99587 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 440, 131 Adsorbate Molecules, Total Energy: -10098.49192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 450, 134 Adsorbate Molecules, Total Energy: -7775.14652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 460, 135 Adsorbate Molecules, Total Energy: -7643.19282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 470, 138 Adsorbate Molecules, Total Energy: -7397.56402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 480, 136 Adsorbate Molecules, Total Energy: -6741.08071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 490, 146 Adsorbate Molecules, Total Energy: -9204.71494 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 500, 154 Adsorbate Molecules, Total Energy: -9839.70590 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, 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+PRODUCTION Cycle: 1080, 108 Adsorbate Molecules, Total Energy: -7126.89777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1090, 105 Adsorbate Molecules, Total Energy: -6377.10400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1100, 108 Adsorbate Molecules, Total Energy: -5968.63038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1110, 111 Adsorbate Molecules, Total Energy: -4923.07704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1120, 109 Adsorbate Molecules, Total Energy: -7866.29660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1130, 118 Adsorbate Molecules, Total Energy: -6768.91686 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1140, 121 Adsorbate Molecules, Total Energy: -6362.91381 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1150, 115 Adsorbate Molecules, Total Energy: -5028.81070 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1160, 113 Adsorbate Molecules, Total Energy: -4260.32551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1170, 109 Adsorbate Molecules, Total Energy: -5943.14125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1180, 117 Adsorbate Molecules, Total Energy: -9122.27907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1190, 109 Adsorbate Molecules, Total Energy: -8483.86691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1200, 104 Adsorbate Molecules, Total Energy: -7905.78453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1210, 105 Adsorbate Molecules, Total Energy: -6897.12742 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1220, 98 Adsorbate Molecules, Total Energy: -7497.86361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1230, 101 Adsorbate Molecules, Total Energy: -5249.24262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 101, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1240, 104 Adsorbate Molecules, Total Energy: -5469.09480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1250, 102 Adsorbate Molecules, Total Energy: -8943.96504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1260, 110 Adsorbate Molecules, Total Energy: -6180.91664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1270, 100 Adsorbate Molecules, Total Energy: -5866.83580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1280, 94 Adsorbate Molecules, Total Energy: -8552.79126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 94, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1290, 97 Adsorbate Molecules, Total Energy: -8629.04536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 97, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1300, 98 Adsorbate Molecules, Total Energy: -3849.61238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1310, 93 Adsorbate Molecules, Total Energy: -7879.67285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 93, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1320, 108 Adsorbate Molecules, Total Energy: -4139.68170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1330, 108 Adsorbate Molecules, Total Energy: -5752.64104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1340, 111 Adsorbate Molecules, Total Energy: -5522.95794 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1350, 108 Adsorbate Molecules, Total Energy: -5496.35774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1360, 111 Adsorbate Molecules, Total Energy: -5747.53729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1370, 105 Adsorbate Molecules, Total Energy: -5868.80801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1380, 105 Adsorbate Molecules, Total Energy: -6319.52413 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1390, 109 Adsorbate Molecules, Total Energy: -6218.29623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1400, 117 Adsorbate Molecules, Total Energy: -8164.73421 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1410, 115 Adsorbate Molecules, Total Energy: -7087.76456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1420, 113 Adsorbate Molecules, Total Energy: -7939.10614 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1430, 115 Adsorbate Molecules, Total Energy: -6669.68274 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1440, 118 Adsorbate Molecules, Total Energy: -8533.78351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1450, 115 Adsorbate Molecules, Total Energy: -6089.84679 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1460, 113 Adsorbate Molecules, Total Energy: -6047.66783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1470, 119 Adsorbate Molecules, Total Energy: -6304.50710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1480, 121 Adsorbate Molecules, Total Energy: -7806.87637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1490, 121 Adsorbate Molecules, Total Energy: -10065.09580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1500, 112 Adsorbate Molecules, Total Energy: -5253.34218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1510, 117 Adsorbate Molecules, Total Energy: -9097.17930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1520, 118 Adsorbate Molecules, Total Energy: -9370.41057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1530, 119 Adsorbate Molecules, Total Energy: -6373.23077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1540, 123 Adsorbate Molecules, Total Energy: -7484.55855 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1550, 130 Adsorbate Molecules, Total Energy: -6964.08764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1560, 133 Adsorbate Molecules, Total Energy: -10959.11970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1570, 140 Adsorbate Molecules, Total Energy: -14118.33395 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1580, 140 Adsorbate Molecules, Total Energy: -9351.86367 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1590, 140 Adsorbate Molecules, Total Energy: -9329.25486 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1600, 126 Adsorbate Molecules, Total Energy: -7955.26853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1610, 122 Adsorbate Molecules, Total Energy: -8948.76605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1620, 125 Adsorbate Molecules, Total Energy: -6250.32598 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1630, 127 Adsorbate Molecules, Total Energy: -6789.54324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1640, 123 Adsorbate Molecules, Total Energy: -7568.63529 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1650, 121 Adsorbate Molecules, Total Energy: -6846.58468 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1660, 117 Adsorbate Molecules, Total Energy: -6851.23893 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1670, 113 Adsorbate Molecules, Total Energy: -9029.94892 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1680, 109 Adsorbate Molecules, Total Energy: -5417.61792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1690, 112 Adsorbate Molecules, Total Energy: -5749.98231 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1700, 107 Adsorbate Molecules, Total Energy: -3996.10369 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1710, 107 Adsorbate Molecules, Total Energy: -6073.87917 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1720, 115 Adsorbate Molecules, Total Energy: -5199.93376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1730, 115 Adsorbate Molecules, Total Energy: -5538.57774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1740, 117 Adsorbate Molecules, Total Energy: -5039.83001 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1750, 115 Adsorbate Molecules, Total Energy: -8298.65200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1760, 120 Adsorbate Molecules, Total Energy: -9916.62992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1770, 115 Adsorbate Molecules, Total Energy: -5563.22652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1780, 125 Adsorbate Molecules, Total Energy: -6132.34267 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1790, 127 Adsorbate Molecules, Total Energy: -5616.71719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1800, 122 Adsorbate Molecules, Total Energy: -8947.43152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1810, 116 Adsorbate Molecules, Total Energy: -3618.58765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1820, 124 Adsorbate Molecules, Total Energy: -5333.18212 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1830, 122 Adsorbate Molecules, Total Energy: -6397.60838 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1840, 126 Adsorbate Molecules, Total Energy: -10046.81121 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1850, 123 Adsorbate Molecules, Total Energy: -7053.43886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1860, 120 Adsorbate Molecules, Total Energy: -6667.45087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1870, 122 Adsorbate Molecules, Total Energy: -6159.27740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1880, 117 Adsorbate Molecules, Total Energy: -6158.29632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1890, 118 Adsorbate Molecules, Total Energy: -6642.91578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1900, 118 Adsorbate Molecules, Total Energy: -5207.61273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1910, 112 Adsorbate Molecules, Total Energy: -5702.57237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1920, 126 Adsorbate Molecules, Total Energy: -5697.94286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1930, 127 Adsorbate Molecules, Total Energy: -5620.59012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1940, 120 Adsorbate Molecules, Total Energy: -6351.46761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1950, 122 Adsorbate Molecules, Total Energy: -8411.59143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1960, 122 Adsorbate Molecules, Total Energy: -5504.01239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1970, 120 Adsorbate Molecules, Total Energy: -8526.82949 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1980, 124 Adsorbate Molecules, Total Energy: -7129.64887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1990, 112 Adsorbate Molecules, Total Energy: -5803.70668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2000, 124 Adsorbate Molecules, Total Energy: -5122.45657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2010, 118 Adsorbate Molecules, Total Energy: -7670.22040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2020, 115 Adsorbate Molecules, Total Energy: -5366.31399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2030, 116 Adsorbate Molecules, Total Energy: -7889.23978 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2040, 115 Adsorbate Molecules, Total Energy: -6706.64194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2050, 116 Adsorbate Molecules, Total Energy: -6752.74627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2060, 113 Adsorbate Molecules, Total Energy: -8606.17095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2070, 114 Adsorbate Molecules, Total Energy: -6189.60686 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2080, 113 Adsorbate Molecules, Total Energy: -7018.01582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2090, 110 Adsorbate Molecules, Total Energy: -6298.51116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2100, 109 Adsorbate Molecules, Total Energy: -7144.05063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2110, 115 Adsorbate Molecules, Total Energy: -9222.11973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2120, 119 Adsorbate Molecules, Total Energy: -10416.97800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2130, 112 Adsorbate Molecules, Total Energy: -8019.34213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2140, 112 Adsorbate Molecules, Total Energy: -7562.24111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2150, 114 Adsorbate Molecules, Total Energy: -9800.89623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2160, 107 Adsorbate Molecules, Total Energy: -5347.61510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2170, 110 Adsorbate Molecules, Total Energy: -4416.16758 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2180, 109 Adsorbate Molecules, Total Energy: -5820.27436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2190, 97 Adsorbate Molecules, Total Energy: -4459.40633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 97, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2200, 97 Adsorbate Molecules, Total Energy: -5611.60448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 97, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2210, 91 Adsorbate Molecules, Total Energy: -4309.06272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 91, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2220, 92 Adsorbate Molecules, Total Energy: -5315.01339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 92, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2230, 90 Adsorbate Molecules, Total Energy: -3719.52156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 90, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2240, 92 Adsorbate Molecules, Total Energy: -4865.42519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 92, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2250, 104 Adsorbate Molecules, Total Energy: -7502.49478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2260, 108 Adsorbate Molecules, Total Energy: -8105.53934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2270, 109 Adsorbate Molecules, Total Energy: -6886.15385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2280, 110 Adsorbate Molecules, Total Energy: -4549.99227 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2290, 100 Adsorbate Molecules, Total Energy: -4575.07910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2300, 98 Adsorbate Molecules, Total Energy: -6517.52417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2310, 94 Adsorbate Molecules, Total Energy: -4450.46788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 94, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2320, 90 Adsorbate Molecules, Total Energy: -4696.36859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 90, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2330, 94 Adsorbate Molecules, Total Energy: -6054.61601 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 94, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2340, 91 Adsorbate Molecules, Total Energy: -7448.38235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 91, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2350, 93 Adsorbate Molecules, Total Energy: -5457.22747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 93, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2360, 92 Adsorbate Molecules, Total Energy: -7042.84848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 92 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 92, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2370, 87 Adsorbate Molecules, Total Energy: -5928.29755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 87, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2380, 84 Adsorbate Molecules, Total Energy: -4278.77140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 84, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2390, 88 Adsorbate Molecules, Total Energy: -5912.39736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 88 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 88, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2400, 88 Adsorbate Molecules, Total Energy: -5610.38152 || Component 0 [Empty-Box.cif], 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97, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3730, 103 Adsorbate Molecules, Total Energy: -4799.25399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3740, 89 Adsorbate Molecules, Total Energy: -4917.27416 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 89, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3750, 96 Adsorbate Molecules, Total Energy: -7126.17386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 96, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3760, 99 Adsorbate Molecules, Total Energy: -7110.44211 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 99, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3770, 102 Adsorbate Molecules, Total Energy: -6168.35461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3780, 103 Adsorbate Molecules, Total Energy: -7727.15159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 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Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3850, 111 Adsorbate Molecules, Total Energy: -5851.19582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3860, 108 Adsorbate Molecules, Total Energy: -6183.74566 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3870, 108 Adsorbate Molecules, Total Energy: -5508.21158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3880, 107 Adsorbate Molecules, Total Energy: -6799.78325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3890, 105 Adsorbate Molecules, Total Energy: -5912.10401 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3900, 107 Adsorbate Molecules, Total Energy: -7373.92032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3910, 102 Adsorbate Molecules, Total Energy: -5938.64971 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3920, 94 Adsorbate Molecules, Total Energy: -7961.77065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 94, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3930, 89 Adsorbate Molecules, Total Energy: -6259.32747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 89, Molsize: 3 +Component 0, Molsize: 0 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Molsize: 3 +PRODUCTION Cycle: 3970, 89 Adsorbate Molecules, Total Energy: -3285.43709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 89, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3980, 82 Adsorbate Molecules, Total Energy: -5267.58689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 82, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3990, 87 Adsorbate Molecules, Total Energy: -4768.20964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 87 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 87, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4000, 85 Adsorbate Molecules, Total Energy: -5593.76269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 85, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4010, 84 Adsorbate Molecules, Total Energy: -6283.64720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 84, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4020, 90 Adsorbate Molecules, Total Energy: -3714.76687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 90, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4030, 86 Adsorbate Molecules, Total Energy: -5345.45783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 86, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4040, 89 Adsorbate Molecules, Total Energy: -6216.22640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 89 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 89, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4050, 86 Adsorbate Molecules, Total Energy: -3886.07442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 86, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4060, 90 Adsorbate Molecules, Total Energy: -3907.61866 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 90 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 90, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4070, 86 Adsorbate Molecules, Total Energy: -5570.29153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 86 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 86, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4080, 91 Adsorbate Molecules, Total Energy: -6319.55387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 91 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 91, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4090, 98 Adsorbate Molecules, Total Energy: -7211.31131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4100, 98 Adsorbate Molecules, Total Energy: -6995.93102 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4110, 104 Adsorbate Molecules, Total Energy: -6376.47158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4120, 112 Adsorbate Molecules, Total Energy: -7896.40723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4130, 118 Adsorbate Molecules, Total Energy: -7055.76925 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4140, 110 Adsorbate Molecules, Total Energy: -6920.28472 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4150, 127 Adsorbate Molecules, Total Energy: -8754.82057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4160, 112 Adsorbate Molecules, Total Energy: -7008.17087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4170, 113 Adsorbate Molecules, Total Energy: -4688.40309 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4180, 106 Adsorbate Molecules, Total Energy: -3562.40072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4190, 119 Adsorbate Molecules, Total Energy: -7631.10401 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4200, 108 Adsorbate Molecules, Total Energy: -5248.83085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4210, 106 Adsorbate Molecules, Total Energy: -6291.18979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4220, 106 Adsorbate Molecules, Total Energy: -6379.05329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4230, 103 Adsorbate Molecules, Total Energy: -9221.31284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4240, 109 Adsorbate Molecules, Total Energy: -8631.87087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4250, 109 Adsorbate Molecules, Total Energy: -7740.22556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4260, 113 Adsorbate Molecules, Total Energy: -6212.92251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4270, 111 Adsorbate Molecules, Total Energy: -5291.87791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4280, 116 Adsorbate Molecules, Total Energy: -3828.44131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4290, 119 Adsorbate Molecules, Total Energy: -5432.33626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4300, 120 Adsorbate Molecules, Total Energy: 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3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5060, 96 Adsorbate Molecules, Total Energy: -4261.40127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 96, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5070, 102 Adsorbate Molecules, Total Energy: -5037.04934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5080, 97 Adsorbate Molecules, Total Energy: -4461.79160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 97, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5090, 103 Adsorbate Molecules, Total Energy: -4428.33779 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5100, 112 Adsorbate Molecules, Total Energy: -5350.81973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5110, 110 Adsorbate Molecules, Total Energy: -6545.77541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5120, 116 Adsorbate Molecules, Total Energy: -10994.23002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5130, 111 Adsorbate Molecules, Total Energy: -6257.38743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5140, 117 Adsorbate Molecules, Total Energy: -5761.20345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5150, 122 Adsorbate Molecules, Total Energy: -4125.17324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5160, 115 Adsorbate Molecules, Total Energy: -5922.98462 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5170, 110 Adsorbate Molecules, Total Energy: -4893.85826 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5180, 120 Adsorbate Molecules, Total Energy: -8355.37927 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5190, 103 Adsorbate Molecules, Total Energy: -6136.17460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5200, 105 Adsorbate Molecules, Total Energy: -5335.35947 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, 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-5726.57547 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 79, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5970, 85 Adsorbate Molecules, Total Energy: -4266.23400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 85, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5980, 85 Adsorbate Molecules, Total Energy: -5307.62563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 85 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 85, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5990, 80 Adsorbate Molecules, Total Energy: -6136.34036 || 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Adsorbate Molecules, Total Energy: -5524.84198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 72 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 72, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6640, 79 Adsorbate Molecules, Total Energy: -5081.67230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 79, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6650, 79 Adsorbate Molecules, Total Energy: -3102.62776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 79, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6660, 85 Adsorbate 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91, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7240, 95 Adsorbate Molecules, Total Energy: -6614.37653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 95 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 95, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7250, 101 Adsorbate Molecules, Total Energy: -11464.96410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 101, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7260, 105 Adsorbate Molecules, Total Energy: -5306.92716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7270, 94 Adsorbate Molecules, Total Energy: -7384.89833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 94 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 94, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7280, 96 Adsorbate Molecules, Total Energy: -4593.44872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 96, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7290, 109 Adsorbate Molecules, Total Energy: -7145.10072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 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Adsorbate Molecules, Total Energy: -4027.63018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 66, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7490, 66 Adsorbate Molecules, Total Energy: -3961.15175 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 66 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 66, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7500, 71 Adsorbate Molecules, Total Energy: -3057.62579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 71, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7510, 75 Adsorbate 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+Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8090, 93 Adsorbate Molecules, Total Energy: -5987.96952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 93 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 93, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8100, 96 Adsorbate Molecules, Total Energy: -8361.01127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 96, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8110, 96 Adsorbate Molecules, Total Energy: -6453.09194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 96 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 96, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8120, 98 Adsorbate Molecules, Total Energy: -7031.61249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8130, 105 Adsorbate Molecules, Total Energy: -7025.24219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8140, 98 Adsorbate Molecules, Total Energy: -8002.91324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8150, 102 Adsorbate Molecules, Total Energy: -6990.38269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8160, 98 Adsorbate Molecules, Total Energy: -4016.32979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8170, 107 Adsorbate Molecules, Total Energy: -7046.13765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8180, 106 Adsorbate Molecules, Total Energy: -7250.15779 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8190, 105 Adsorbate Molecules, Total Energy: -7805.57480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8200, 107 Adsorbate Molecules, Total Energy: -8962.01969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8210, 100 Adsorbate Molecules, Total Energy: -3894.12775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8220, 99 Adsorbate Molecules, Total Energy: -4897.61807 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 99, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8230, 107 Adsorbate Molecules, Total Energy: -6475.37158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8240, 110 Adsorbate Molecules, Total Energy: -7476.15596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8250, 107 Adsorbate Molecules, Total Energy: -8324.69079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8260, 110 Adsorbate Molecules, Total Energy: -6635.48771 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8270, 111 Adsorbate Molecules, Total Energy: -5671.07442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8280, 110 Adsorbate Molecules, Total Energy: -8051.72065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8290, 117 Adsorbate Molecules, Total Energy: -8614.48029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8300, 120 Adsorbate Molecules, Total Energy: -5793.18248 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8310, 111 Adsorbate Molecules, Total Energy: -6587.17456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8320, 123 Adsorbate Molecules, Total Energy: -8029.08218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8330, 109 Adsorbate Molecules, Total Energy: -5712.15000 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8340, 105 Adsorbate Molecules, Total Energy: -4983.75250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8350, 114 Adsorbate Molecules, Total Energy: -6555.37042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8360, 115 Adsorbate Molecules, Total Energy: -7499.83599 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8370, 119 Adsorbate Molecules, Total Energy: -8131.49131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8380, 113 Adsorbate Molecules, Total Energy: -6118.80560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8390, 120 Adsorbate Molecules, Total Energy: -5433.59928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8400, 117 Adsorbate Molecules, Total Energy: -6426.68172 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8410, 123 Adsorbate Molecules, Total Energy: -9180.12534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8420, 120 Adsorbate Molecules, Total Energy: -8115.76810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8430, 128 Adsorbate Molecules, Total Energy: -4319.11408 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8440, 118 Adsorbate Molecules, Total Energy: -4291.66232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8450, 118 Adsorbate Molecules, Total Energy: -5457.80520 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8460, 121 Adsorbate Molecules, Total Energy: -7268.99355 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8470, 121 Adsorbate Molecules, Total Energy: -8182.36770 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8480, 130 Adsorbate Molecules, Total Energy: -9863.27957 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8490, 135 Adsorbate Molecules, Total Energy: -8272.70788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8500, 133 Adsorbate Molecules, Total Energy: -6591.66633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8510, 137 Adsorbate Molecules, Total Energy: -7433.12629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8520, 136 Adsorbate Molecules, Total Energy: -6019.26793 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8530, 131 Adsorbate Molecules, Total Energy: -7209.93039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8540, 132 Adsorbate Molecules, Total Energy: -8547.39487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8550, 128 Adsorbate Molecules, Total Energy: -12269.22586 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8560, 134 Adsorbate Molecules, Total Energy: -6328.06392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8570, 131 Adsorbate Molecules, Total Energy: -9548.83251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8580, 124 Adsorbate Molecules, Total Energy: -9440.83778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8590, 135 Adsorbate Molecules, Total Energy: -9918.74884 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8600, 143 Adsorbate Molecules, Total Energy: -6160.02602 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8610, 141 Adsorbate Molecules, Total Energy: -7877.60930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8620, 147 Adsorbate Molecules, Total Energy: -10612.90506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8630, 147 Adsorbate Molecules, Total Energy: -8059.99427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8640, 146 Adsorbate Molecules, Total Energy: -7222.18822 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8650, 141 Adsorbate Molecules, Total Energy: -9382.61798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8660, 140 Adsorbate Molecules, Total Energy: -10422.12471 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8670, 147 Adsorbate Molecules, Total Energy: -7994.08394 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8680, 147 Adsorbate Molecules, Total Energy: -7048.35988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8690, 138 Adsorbate Molecules, Total Energy: -6808.28803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8700, 143 Adsorbate Molecules, Total Energy: -5367.67681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8710, 135 Adsorbate Molecules, Total Energy: -6929.05510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8720, 138 Adsorbate Molecules, Total Energy: -8761.21245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8730, 145 Adsorbate Molecules, Total Energy: -6221.90132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8740, 155 Adsorbate Molecules, Total Energy: -10429.12289 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8750, 154 Adsorbate Molecules, Total Energy: -9928.67174 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8760, 155 Adsorbate Molecules, Total Energy: -8926.03818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8770, 157 Adsorbate Molecules, Total Energy: -9769.94602 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8780, 161 Adsorbate Molecules, Total Energy: -11324.30188 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8790, 156 Adsorbate Molecules, Total Energy: -7197.72311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8800, 153 Adsorbate Molecules, Total Energy: -9244.64146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8810, 153 Adsorbate Molecules, Total Energy: -8539.13548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8820, 145 Adsorbate Molecules, Total Energy: -6712.37505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8830, 156 Adsorbate Molecules, Total Energy: -10905.54339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8840, 157 Adsorbate Molecules, Total Energy: -7448.11835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8850, 158 Adsorbate Molecules, Total Energy: -9032.37536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8860, 155 Adsorbate Molecules, Total Energy: -10646.39702 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8870, 160 Adsorbate Molecules, Total Energy: -8053.12264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8880, 155 Adsorbate Molecules, Total Energy: -6560.82558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8890, 158 Adsorbate Molecules, Total Energy: -10259.52867 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8900, 158 Adsorbate Molecules, Total Energy: -12625.35219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8910, 159 Adsorbate Molecules, Total Energy: -9329.29335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8920, 166 Adsorbate Molecules, Total Energy: -10973.87244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8930, 150 Adsorbate Molecules, Total Energy: -9295.16174 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8940, 145 Adsorbate Molecules, Total Energy: -8738.68578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8950, 150 Adsorbate Molecules, Total Energy: -9516.37334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8960, 158 Adsorbate Molecules, Total Energy: -8470.21645 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8970, 160 Adsorbate Molecules, Total Energy: -8179.73532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8980, 162 Adsorbate Molecules, Total Energy: -9836.22239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8990, 165 Adsorbate Molecules, Total Energy: -8675.38542 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9000, 165 Adsorbate Molecules, Total Energy: -9760.54214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9010, 162 Adsorbate Molecules, Total Energy: -12917.52064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9020, 159 Adsorbate Molecules, Total Energy: -11164.32921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9030, 163 Adsorbate Molecules, Total Energy: -8713.03405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9040, 159 Adsorbate Molecules, Total Energy: -8953.86815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9050, 164 Adsorbate Molecules, Total Energy: -11800.18288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9060, 163 Adsorbate Molecules, Total Energy: -9077.11119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9070, 168 Adsorbate Molecules, Total Energy: -9182.68119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 168, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9080, 169 Adsorbate Molecules, Total Energy: -10394.72706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9090, 170 Adsorbate Molecules, Total Energy: -14488.70412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9100, 171 Adsorbate Molecules, Total Energy: -12268.56014 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 171, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9110, 176 Adsorbate Molecules, Total Energy: -9737.07040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9120, 169 Adsorbate Molecules, Total Energy: -8864.04068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9130, 170 Adsorbate Molecules, Total Energy: -8541.07584 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9140, 166 Adsorbate Molecules, Total Energy: -9669.81081 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9150, 165 Adsorbate Molecules, Total Energy: -9217.27809 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9160, 172 Adsorbate Molecules, Total Energy: -9058.36007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 172, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9170, 166 Adsorbate Molecules, Total Energy: -10657.57675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9180, 162 Adsorbate Molecules, Total Energy: -6674.94573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9190, 175 Adsorbate Molecules, Total Energy: -12349.99578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9200, 175 Adsorbate Molecules, Total Energy: -10831.27148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9210, 170 Adsorbate Molecules, Total Energy: -9883.03861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9220, 165 Adsorbate Molecules, Total Energy: -7581.97480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9230, 176 Adsorbate Molecules, Total Energy: -8313.64689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9240, 162 Adsorbate Molecules, Total Energy: -9417.95487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9250, 177 Adsorbate Molecules, Total Energy: -10767.05508 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9260, 174 Adsorbate Molecules, Total Energy: -11433.64905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9270, 175 Adsorbate Molecules, Total Energy: -9334.30314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9280, 178 Adsorbate Molecules, Total Energy: -13907.21142 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9290, 185 Adsorbate Molecules, Total Energy: -9707.47873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 185, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9300, 184 Adsorbate Molecules, Total Energy: -10637.61562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9310, 192 Adsorbate Molecules, Total Energy: -10983.20668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 192, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9320, 183 Adsorbate Molecules, Total Energy: -8386.00356 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 183, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9330, 187 Adsorbate Molecules, Total Energy: -11864.54569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 187, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9340, 183 Adsorbate Molecules, Total Energy: -8473.51822 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 183, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9350, 180 Adsorbate Molecules, Total Energy: -7455.65803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9360, 187 Adsorbate Molecules, Total Energy: -14178.00279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 187, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9370, 182 Adsorbate Molecules, Total Energy: -7603.01559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9380, 188 Adsorbate Molecules, Total Energy: -10583.71200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 188, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9390, 180 Adsorbate Molecules, Total Energy: -9076.35640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9400, 185 Adsorbate Molecules, Total Energy: -11368.10619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 185, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9410, 182 Adsorbate Molecules, Total Energy: -12274.03540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9420, 187 Adsorbate Molecules, Total Energy: -9373.85808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 187, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9430, 188 Adsorbate Molecules, Total Energy: -9191.72870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 188, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9440, 198 Adsorbate Molecules, Total Energy: -11814.84143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 198, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9450, 195 Adsorbate Molecules, Total Energy: -11179.53786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 195, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9460, 201 Adsorbate Molecules, Total Energy: -11324.49027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 201, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9470, 199 Adsorbate Molecules, Total Energy: -9482.52223 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 199, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9480, 194 Adsorbate Molecules, Total Energy: -12698.90001 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 194, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9490, 197 Adsorbate Molecules, Total Energy: -10397.59473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 197, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9500, 201 Adsorbate Molecules, Total Energy: -12103.31589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 201, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9510, 201 Adsorbate Molecules, Total Energy: -14301.08466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 201, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9520, 213 Adsorbate Molecules, Total Energy: -12696.54616 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 213 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 213, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9530, 210 Adsorbate Molecules, Total Energy: -11430.75195 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 210, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9540, 223 Adsorbate Molecules, Total Energy: -10721.53657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9550, 228 Adsorbate Molecules, Total Energy: -11544.37049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9560, 228 Adsorbate Molecules, Total Energy: -17097.77303 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9570, 224 Adsorbate Molecules, Total Energy: -13446.79107 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 224 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 224, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9580, 235 Adsorbate Molecules, Total Energy: -15338.12764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 235 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 235, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9590, 224 Adsorbate Molecules, Total Energy: -10823.99555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 224 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 224, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9600, 229 Adsorbate Molecules, Total Energy: -12701.84759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 229 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 229, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9610, 233 Adsorbate Molecules, Total Energy: -15010.17857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9620, 222 Adsorbate Molecules, Total Energy: -15456.15223 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9630, 221 Adsorbate Molecules, Total Energy: -9816.34266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9640, 216 Adsorbate Molecules, Total Energy: -13535.13071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 216 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 216, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9650, 215 Adsorbate Molecules, Total Energy: -15341.63677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9660, 222 Adsorbate Molecules, Total Energy: -14226.61479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9670, 229 Adsorbate Molecules, Total Energy: -10816.75879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 229 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 229, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9680, 227 Adsorbate Molecules, Total Energy: -11717.11154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9690, 217 Adsorbate Molecules, Total Energy: -12010.75702 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 217 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 217, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9700, 221 Adsorbate Molecules, Total Energy: -14519.66999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9710, 226 Adsorbate Molecules, Total Energy: -13996.68387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 226 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 226, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9720, 230 Adsorbate Molecules, Total Energy: -13719.49323 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9730, 228 Adsorbate Molecules, Total Energy: -12017.31871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9740, 224 Adsorbate Molecules, Total Energy: -11454.44815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 224 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 224, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9750, 229 Adsorbate Molecules, Total Energy: -12285.70969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 229 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 229, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9760, 238 Adsorbate Molecules, Total Energy: -13736.40960 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 238 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 238, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9770, 227 Adsorbate Molecules, Total Energy: -13805.44336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9780, 235 Adsorbate Molecules, Total Energy: -14333.11003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 235 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 235, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9790, 239 Adsorbate Molecules, Total Energy: -16083.12644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 239 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 239, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9800, 231 Adsorbate Molecules, Total Energy: -14489.21784 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9810, 234 Adsorbate Molecules, Total Energy: -12218.35198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 234 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 234, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9820, 232 Adsorbate Molecules, Total Energy: -16497.91921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9830, 234 Adsorbate Molecules, Total Energy: -15870.82477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 234 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 234, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9840, 234 Adsorbate Molecules, Total Energy: -19121.76711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 234 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 234, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9850, 237 Adsorbate Molecules, Total Energy: -18117.29077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 237 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 237, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9860, 234 Adsorbate Molecules, Total Energy: -21038.33704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 234 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 234, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9870, 236 Adsorbate Molecules, Total Energy: -14812.82358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 236 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 236, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9880, 232 Adsorbate Molecules, Total Energy: -16158.60816 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9890, 223 Adsorbate Molecules, Total Energy: -14518.15833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9900, 222 Adsorbate Molecules, Total Energy: -15583.37706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9910, 228 Adsorbate Molecules, Total Energy: -12949.89924 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9920, 232 Adsorbate Molecules, Total Energy: -11282.13977 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9930, 223 Adsorbate Molecules, Total Energy: -11391.61781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9940, 220 Adsorbate Molecules, Total Energy: -11782.09460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 220 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 220, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 9980, 215 Adsorbate Molecules, Total Energy: -11750.83093 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9990, 217 Adsorbate Molecules, Total Energy: -10736.01305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 217 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 217, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10000, 225 Adsorbate Molecules, Total Energy: -14699.98285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 225 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 225, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10010, 221 Adsorbate Molecules, Total Energy: -11464.97503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10020, 226 Adsorbate Molecules, Total Energy: -11807.85044 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 226 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 226, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10030, 226 Adsorbate Molecules, Total Energy: -13130.95875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 226 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 226, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 10070, 221 Adsorbate Molecules, Total Energy: -10704.62968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10080, 231 Adsorbate Molecules, Total Energy: -13197.22660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10090, 226 Adsorbate Molecules, Total Energy: -13638.87629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 226 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 226, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10100, 229 Adsorbate Molecules, Total Energy: -11167.43898 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 229 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 229, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10110, 231 Adsorbate Molecules, Total Energy: -12631.67171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10120, 241 Adsorbate Molecules, Total Energy: -17725.55520 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 241 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 241, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10130, 253 Adsorbate Molecules, Total Energy: -13832.17131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10140, 254 Adsorbate Molecules, Total Energy: -13048.98140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 254 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 254, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10150, 253 Adsorbate Molecules, Total Energy: -12637.33617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10160, 253 Adsorbate Molecules, Total Energy: -15171.74678 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10170, 247 Adsorbate Molecules, Total Energy: -18586.73206 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 247 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 247, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10180, 239 Adsorbate Molecules, Total Energy: -12427.24459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 239 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 239, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10190, 233 Adsorbate Molecules, Total Energy: -15004.17876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10200, 227 Adsorbate Molecules, Total Energy: -15349.92064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10210, 226 Adsorbate Molecules, Total Energy: -11141.18517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 226 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 226, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10220, 231 Adsorbate Molecules, Total Energy: -12762.36841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10230, 230 Adsorbate Molecules, Total Energy: -14679.64170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10240, 228 Adsorbate Molecules, Total Energy: -13544.41924 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10250, 219 Adsorbate Molecules, Total Energy: -16761.82908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 219 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 219, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10260, 217 Adsorbate Molecules, Total Energy: -13482.59896 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 217 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 217, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10270, 215 Adsorbate Molecules, Total Energy: -15336.90566 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10280, 218 Adsorbate Molecules, Total Energy: -13161.66695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 218 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 218, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10290, 223 Adsorbate Molecules, Total Energy: -7970.02197 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10300, 215 Adsorbate Molecules, Total Energy: -12817.36990 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10310, 214 Adsorbate Molecules, Total Energy: -10700.60616 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10320, 221 Adsorbate Molecules, Total Energy: -9668.59961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10330, 218 Adsorbate Molecules, Total Energy: -8011.60813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 218 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 218, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10340, 218 Adsorbate Molecules, Total Energy: -10202.07738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 218 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 218, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10350, 214 Adsorbate Molecules, Total Energy: -14372.67421 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10360, 214 Adsorbate Molecules, Total Energy: -11045.03299 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 10400, 207 Adsorbate Molecules, Total Energy: -9865.02518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 207 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 207, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10410, 201 Adsorbate Molecules, Total Energy: -13578.38198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 201, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10420, 214 Adsorbate Molecules, Total Energy: -12126.31979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10430, 206 Adsorbate Molecules, Total Energy: -12348.59585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 206, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10440, 212 Adsorbate Molecules, Total Energy: -12226.69257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 212 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 212, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10450, 209 Adsorbate Molecules, Total Energy: -11281.94675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 209, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10460, 210 Adsorbate Molecules, Total Energy: -11041.88633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 210, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10470, 202 Adsorbate Molecules, Total Energy: -10956.99315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 202, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10480, 204 Adsorbate Molecules, Total Energy: -9552.80503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 204, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10490, 212 Adsorbate Molecules, Total Energy: -10738.17732 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 212 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 212, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10500, 225 Adsorbate Molecules, Total Energy: -14489.21648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 225 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 225, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10510, 226 Adsorbate Molecules, Total Energy: -12727.06964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 226 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 226, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10520, 235 Adsorbate Molecules, Total Energy: -13039.85788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 235 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 235, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10530, 229 Adsorbate Molecules, Total Energy: -11599.62054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 229 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 229, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10540, 234 Adsorbate Molecules, Total Energy: -10976.61768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 234 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 234, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10550, 230 Adsorbate Molecules, Total Energy: -13406.25770 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10560, 218 Adsorbate Molecules, Total Energy: -12193.12370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 218 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 218, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10570, 224 Adsorbate Molecules, Total Energy: -9656.79787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 224 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 224, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 11090, 228 Adsorbate Molecules, Total Energy: -12619.12126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11100, 228 Adsorbate Molecules, Total Energy: -11629.58870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11110, 228 Adsorbate Molecules, Total Energy: -8542.24788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 11150, 222 Adsorbate Molecules, Total Energy: -9094.17293 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11160, 228 Adsorbate Molecules, Total Energy: -16029.78897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11170, 237 Adsorbate Molecules, Total Energy: -15184.74634 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 237 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 237, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 11720, 253 Adsorbate Molecules, Total Energy: -15416.66059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11730, 242 Adsorbate Molecules, Total Energy: -14566.22028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 242 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 242, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11740, 253 Adsorbate Molecules, Total Energy: -19011.89502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 11870, 248 Adsorbate Molecules, Total Energy: -15957.30663 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 248 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 248, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11880, 246 Adsorbate Molecules, Total Energy: -12267.75574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 246 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 246, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11890, 241 Adsorbate Molecules, Total Energy: -12780.51999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 241 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 241, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11900, 245 Adsorbate Molecules, Total Energy: -16626.87231 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 245 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 245, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11910, 246 Adsorbate Molecules, Total Energy: -17010.93656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 246 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 246, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11920, 235 Adsorbate Molecules, Total Energy: -11645.66316 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 235 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 235, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11930, 238 Adsorbate Molecules, Total Energy: -13878.95358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 238 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 238, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11940, 244 Adsorbate Molecules, Total Energy: -17454.20518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 244 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 244, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11950, 250 Adsorbate Molecules, Total Energy: -10469.42596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 250 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 250, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11960, 256 Adsorbate Molecules, Total Energy: -18085.36441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 256 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 256, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11970, 261 Adsorbate Molecules, Total Energy: -15281.69165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 261 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 261, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11980, 263 Adsorbate Molecules, Total Energy: -9732.38559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 263 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 263, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 11990, 264 Adsorbate Molecules, Total Energy: -12092.84797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 264 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 264, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12000, 268 Adsorbate Molecules, Total Energy: -15248.50399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 268 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 268, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12010, 264 Adsorbate Molecules, Total Energy: -13706.86324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 264 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 264, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12020, 265 Adsorbate Molecules, Total Energy: -18044.16705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 265 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 265, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12030, 274 Adsorbate Molecules, Total Energy: -17594.33941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 274 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 274, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12040, 269 Adsorbate Molecules, Total Energy: -23044.52798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 269 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 269, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12050, 256 Adsorbate Molecules, Total Energy: -16588.93221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 256 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 256, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12060, 265 Adsorbate Molecules, Total Energy: -18967.25821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 265 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 265, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12070, 253 Adsorbate Molecules, Total Energy: -12886.47819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12080, 257 Adsorbate Molecules, Total Energy: -14230.29102 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 257 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 257, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12090, 247 Adsorbate Molecules, Total Energy: -12761.99567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 247 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 247, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12100, 243 Adsorbate Molecules, Total Energy: -9697.62766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 243 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 243, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12110, 253 Adsorbate Molecules, Total Energy: -16391.13875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12120, 244 Adsorbate Molecules, Total Energy: -19784.00336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 244 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 244, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12130, 251 Adsorbate Molecules, Total Energy: -19115.77110 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 251 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 251, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12140, 251 Adsorbate Molecules, Total Energy: -19014.78747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 251 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 251, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12150, 242 Adsorbate Molecules, Total Energy: -13214.94836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 242 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 242, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12160, 258 Adsorbate Molecules, Total Energy: -14633.74204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 258 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 258, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12170, 241 Adsorbate Molecules, Total Energy: -13314.12389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 241 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 241, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12180, 234 Adsorbate Molecules, Total Energy: -14768.86732 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 234 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 234, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12190, 228 Adsorbate Molecules, Total Energy: -13684.18304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12200, 236 Adsorbate Molecules, Total Energy: -12612.06691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 236 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 236, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12210, 234 Adsorbate Molecules, Total Energy: -16925.37163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 234 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 234, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12220, 234 Adsorbate Molecules, Total Energy: -14131.81829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 234 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 234, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12230, 235 Adsorbate Molecules, Total Energy: -15189.94332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 235 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 235, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12240, 230 Adsorbate Molecules, Total Energy: -13998.65483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12250, 230 Adsorbate Molecules, Total Energy: -13764.78254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12260, 231 Adsorbate Molecules, Total Energy: -14627.19883 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12270, 232 Adsorbate Molecules, Total Energy: -13649.09634 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12280, 223 Adsorbate Molecules, Total Energy: -13074.40862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12290, 226 Adsorbate Molecules, Total Energy: -16029.61332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 226 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 226, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12300, 236 Adsorbate Molecules, Total Energy: -15935.92634 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 236 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 236, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12310, 239 Adsorbate Molecules, Total Energy: -11247.76340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 239 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 239, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12320, 243 Adsorbate Molecules, Total Energy: -14202.33015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 243 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 243, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12330, 242 Adsorbate Molecules, Total Energy: -12635.53539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 242 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 242, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12340, 248 Adsorbate Molecules, Total Energy: -15179.61510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 248 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 248, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12350, 251 Adsorbate Molecules, Total Energy: -12831.77648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 251 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 251, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12360, 249 Adsorbate Molecules, Total Energy: -14923.97090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 249 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 249, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12370, 250 Adsorbate Molecules, Total Energy: -9948.88137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 250 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 250, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12380, 247 Adsorbate Molecules, Total Energy: -14000.80315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 247 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 247, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12390, 246 Adsorbate Molecules, Total Energy: -15203.80258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 246 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 246, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12400, 250 Adsorbate Molecules, Total Energy: -17834.39072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 250 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 250, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12410, 249 Adsorbate Molecules, Total Energy: -13294.53697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 249 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 249, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12420, 255 Adsorbate Molecules, Total Energy: -15523.37314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 255 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 255, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12430, 255 Adsorbate Molecules, Total Energy: -13486.82073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 255 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 255, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12440, 257 Adsorbate Molecules, Total Energy: -14906.16721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 257 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 257, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12450, 255 Adsorbate Molecules, Total Energy: -17519.43096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 255 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 255, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12460, 254 Adsorbate Molecules, Total Energy: -16166.32276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 254 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 254, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 12500, 262 Adsorbate Molecules, Total Energy: -13922.36252 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 262 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 262, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12510, 262 Adsorbate Molecules, Total Energy: -14362.56313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 262 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 262, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12520, 269 Adsorbate Molecules, Total Energy: -14784.72310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 269 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 269, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 12890, 246 Adsorbate Molecules, Total Energy: -13922.12830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 246 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 246, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12900, 256 Adsorbate Molecules, Total Energy: -17897.70458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 256 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 256, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12910, 251 Adsorbate Molecules, Total Energy: -16556.04873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 251 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 251, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 12950, 251 Adsorbate Molecules, Total Energy: -18849.14484 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 251 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 251, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12960, 259 Adsorbate Molecules, Total Energy: -17530.98619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 259 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 259, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12970, 250 Adsorbate Molecules, Total Energy: -17616.78503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 250 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 250, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12980, 252 Adsorbate Molecules, Total Energy: -14474.19608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 252 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 252, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 12990, 252 Adsorbate Molecules, Total Energy: -14006.29985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 252 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 252, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13000, 254 Adsorbate Molecules, Total Energy: -11582.30268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 254 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 254, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13010, 251 Adsorbate Molecules, Total Energy: -16924.12469 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 251 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 251, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13020, 249 Adsorbate Molecules, Total Energy: -16229.99022 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 249 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 249, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13030, 249 Adsorbate Molecules, Total Energy: -15716.75389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 249 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 249, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13040, 241 Adsorbate Molecules, Total Energy: -14066.31837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 241 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 241, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13050, 249 Adsorbate Molecules, Total Energy: -13384.53787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 249 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 249, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13060, 253 Adsorbate Molecules, Total Energy: -14581.77194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13070, 257 Adsorbate Molecules, Total Energy: -14885.89453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 257 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 257, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13080, 258 Adsorbate Molecules, Total Energy: -18377.08429 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 258 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 258, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13090, 264 Adsorbate Molecules, Total Energy: -18434.45331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 264 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 264, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 13550, 264 Adsorbate Molecules, Total Energy: -16225.96597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 264 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 264, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13560, 261 Adsorbate Molecules, Total Energy: -15095.34653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 261 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 261, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13570, 270 Adsorbate Molecules, Total Energy: -12222.91241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 270 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 270, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13580, 269 Adsorbate Molecules, Total Energy: -12988.56273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 269 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 269, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13590, 267 Adsorbate Molecules, Total Energy: -15207.25184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 267 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 267, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13600, 265 Adsorbate Molecules, Total Energy: -17566.59559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 265 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 265, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13610, 264 Adsorbate Molecules, Total Energy: -15097.46424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 264 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 264, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13620, 268 Adsorbate Molecules, Total Energy: -13628.53444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 268 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 268, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13630, 271 Adsorbate Molecules, Total Energy: -14319.37033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 271 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 271, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13640, 271 Adsorbate Molecules, Total Energy: -16853.90110 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 271 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 271, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13650, 265 Adsorbate Molecules, Total Energy: -17852.55682 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 265 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 265, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13660, 265 Adsorbate Molecules, Total Energy: -14824.88913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 265 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 265, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13670, 269 Adsorbate Molecules, Total Energy: -13744.11959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 269 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 269, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13680, 264 Adsorbate Molecules, Total Energy: -15769.88668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 264 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 264, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13690, 279 Adsorbate Molecules, Total Energy: -13778.95063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 279 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 279, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 13820, 289 Adsorbate Molecules, Total Energy: -20667.24258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 289 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 289, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13830, 280 Adsorbate Molecules, Total Energy: -14633.35283 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 280 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 280, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13840, 280 Adsorbate Molecules, Total Energy: -15908.17586 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 280 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 280, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 13880, 301 Adsorbate Molecules, Total Energy: -14045.14677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 301 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 301, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13890, 300 Adsorbate Molecules, Total Energy: -19216.49874 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 300 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 300, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13900, 299 Adsorbate Molecules, Total Energy: -18394.55624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 299 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 299, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 13940, 307 Adsorbate Molecules, Total Energy: -21440.36108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 307 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 307, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13950, 305 Adsorbate Molecules, Total Energy: -21545.76597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 305 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 305, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13960, 314 Adsorbate Molecules, Total Energy: -22595.38543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 314 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 314, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13970, 315 Adsorbate Molecules, Total Energy: -18711.67057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 315 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 315, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13980, 321 Adsorbate Molecules, Total Energy: -17919.47511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 321 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 321, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 13990, 308 Adsorbate Molecules, Total Energy: -17440.02723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 308 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 308, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14000, 308 Adsorbate Molecules, Total Energy: -16354.06730 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 308 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 308, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14010, 306 Adsorbate Molecules, Total Energy: -16757.83347 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 306 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 306, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14020, 312 Adsorbate Molecules, Total Energy: -19354.32068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 312 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 312, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14030, 308 Adsorbate Molecules, Total Energy: -18636.81177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 308 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 308, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14040, 307 Adsorbate Molecules, Total Energy: -15946.29110 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 307 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 307, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14050, 302 Adsorbate Molecules, Total Energy: -17538.57041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 302 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 302, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14060, 305 Adsorbate Molecules, Total Energy: -15835.88284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 305 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 305, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14070, 297 Adsorbate Molecules, Total Energy: -18045.20664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 297 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 297, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14080, 301 Adsorbate Molecules, Total Energy: -18652.63076 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 301 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 301, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14090, 298 Adsorbate Molecules, Total Energy: -17447.92533 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 298 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 298, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14100, 307 Adsorbate Molecules, Total Energy: -19650.27184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 307 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 307, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14110, 301 Adsorbate Molecules, Total Energy: -16906.83423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 301 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 301, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14120, 295 Adsorbate Molecules, Total Energy: -13282.24003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 295 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 295, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14130, 304 Adsorbate Molecules, Total Energy: -13193.39570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 304 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 304, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14140, 309 Adsorbate Molecules, Total Energy: -19317.31437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 309 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 309, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14150, 309 Adsorbate Molecules, Total Energy: -14363.43426 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 309 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 309, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14160, 307 Adsorbate Molecules, Total Energy: -18024.88846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 307 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 307, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14170, 304 Adsorbate Molecules, Total Energy: -20050.03733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 304 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 304, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14180, 313 Adsorbate Molecules, Total Energy: -18605.79627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 313 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 313, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14190, 310 Adsorbate Molecules, Total Energy: -20025.85889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 310 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 310, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14200, 312 Adsorbate Molecules, Total Energy: -21227.73700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 312 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 312, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14210, 307 Adsorbate Molecules, Total Energy: -18421.53716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 307 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 307, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14220, 296 Adsorbate Molecules, Total Energy: -21172.21452 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 296 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 296, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14230, 301 Adsorbate Molecules, Total Energy: -23251.08073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 301 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 301, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14240, 299 Adsorbate Molecules, Total Energy: -16417.12858 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 299 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 299, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14250, 305 Adsorbate Molecules, Total Energy: -17314.31304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 305 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 305, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14260, 304 Adsorbate Molecules, Total Energy: -19011.23394 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 304 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 304, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14270, 303 Adsorbate Molecules, Total Energy: -13033.88302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 303 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 303, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14280, 304 Adsorbate Molecules, Total Energy: -17089.49506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 304 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 304, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14290, 304 Adsorbate Molecules, Total Energy: -16021.68711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 304 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 304, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14300, 302 Adsorbate Molecules, Total Energy: -16526.24394 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 302 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 302, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14310, 294 Adsorbate Molecules, Total Energy: -16999.06751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 294 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 294, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14320, 296 Adsorbate Molecules, Total Energy: -16981.38402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 296 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 296, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14330, 297 Adsorbate Molecules, Total Energy: -16930.67470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 297 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 297, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14340, 299 Adsorbate Molecules, Total Energy: -19109.67446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 299 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 299, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14350, 294 Adsorbate Molecules, Total Energy: -14247.19700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 294 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 294, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 15050, 273 Adsorbate Molecules, Total Energy: -16072.22785 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 273 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 273, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15060, 265 Adsorbate Molecules, Total Energy: -13844.54559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 265 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 265, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15070, 264 Adsorbate Molecules, Total Energy: -14237.29651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 264 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 264, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15080, 262 Adsorbate Molecules, Total Energy: -15550.16193 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 262 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 262, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15090, 263 Adsorbate Molecules, Total Energy: -12291.86385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 263 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 263, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15100, 270 Adsorbate Molecules, Total Energy: -15031.81646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 270 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 270, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15110, 268 Adsorbate Molecules, Total Energy: -15792.42829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 268 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 268, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15120, 273 Adsorbate Molecules, Total Energy: -16723.40551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 273 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 273, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15130, 266 Adsorbate Molecules, Total Energy: -18574.62835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 266 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 266, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15140, 271 Adsorbate Molecules, Total Energy: -14974.78705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 271 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 271, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15150, 263 Adsorbate Molecules, Total Energy: -14460.29159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 263 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 263, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15160, 267 Adsorbate Molecules, Total Energy: -15119.86926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 267 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 267, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15170, 264 Adsorbate Molecules, Total Energy: -17524.18623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 264 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 264, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15180, 262 Adsorbate Molecules, Total Energy: -17263.55454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 262 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 262, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15190, 268 Adsorbate Molecules, Total Energy: -19191.42501 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 268 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 268, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15200, 273 Adsorbate Molecules, Total Energy: -17709.86551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 273 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 273, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15210, 276 Adsorbate Molecules, Total Energy: -20221.34656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 276 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 276, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15220, 268 Adsorbate Molecules, Total Energy: -17140.25396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 268 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 268, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15230, 268 Adsorbate Molecules, Total Energy: -14867.26450 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 268 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 268, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15240, 272 Adsorbate Molecules, Total Energy: -16374.07288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 272 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 272, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15250, 271 Adsorbate Molecules, Total Energy: -12754.32929 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 271 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 271, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15260, 267 Adsorbate Molecules, Total Energy: -8944.51675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 267 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 267, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15270, 263 Adsorbate Molecules, Total Energy: -12121.37967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 263 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 263, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15280, 266 Adsorbate Molecules, Total Energy: -18460.82277 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 266 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 266, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15290, 272 Adsorbate Molecules, Total Energy: -15093.37551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 272 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 272, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15300, 271 Adsorbate Molecules, Total Energy: -18727.74159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 271 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 271, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15310, 270 Adsorbate Molecules, Total Energy: -15714.57610 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 270 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 270, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15320, 270 Adsorbate Molecules, Total Energy: -19696.45670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 270 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 270, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15330, 262 Adsorbate Molecules, Total Energy: -17090.71817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 262 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 262, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15340, 271 Adsorbate Molecules, Total Energy: -11445.17556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 271 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 271, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15350, 266 Adsorbate Molecules, Total Energy: -12224.09765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 266 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 266, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15360, 265 Adsorbate Molecules, Total Energy: -11153.36213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 265 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 265, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15370, 258 Adsorbate Molecules, Total Energy: -13433.82946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 258 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 258, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15380, 256 Adsorbate Molecules, Total Energy: -15831.94044 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 256 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 256, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15390, 244 Adsorbate Molecules, Total Energy: -18008.19288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 244 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 244, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15400, 253 Adsorbate Molecules, Total Energy: -14441.72706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15410, 250 Adsorbate Molecules, Total Energy: -16439.54254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 250 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 250, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15420, 257 Adsorbate Molecules, Total Energy: -11800.57755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 257 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 257, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15430, 265 Adsorbate Molecules, Total Energy: -14237.38467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 265 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 265, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15440, 263 Adsorbate Molecules, Total Energy: -13180.74368 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 263 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 263, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15450, 257 Adsorbate Molecules, Total Energy: -16444.69091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 257 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 257, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15460, 257 Adsorbate Molecules, Total Energy: -14577.57535 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 257 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 257, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15470, 253 Adsorbate Molecules, Total Energy: -17385.88959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15480, 246 Adsorbate Molecules, Total Energy: -11497.82806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 246 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 246, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15490, 248 Adsorbate Molecules, Total Energy: -12151.18973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 248 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 248, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15500, 256 Adsorbate Molecules, Total Energy: -12381.65515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 256 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 256, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15510, 239 Adsorbate Molecules, Total Energy: -15658.08832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 239 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 239, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15520, 242 Adsorbate Molecules, Total Energy: -17847.86349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 242 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 242, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15530, 238 Adsorbate Molecules, Total Energy: -13787.01644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 238 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 238, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15540, 244 Adsorbate Molecules, Total Energy: -19228.92779 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 244 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 244, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15550, 239 Adsorbate Molecules, Total Energy: -12277.45159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 239 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 239, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15560, 229 Adsorbate Molecules, Total Energy: -13034.94585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 229 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 229, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15570, 223 Adsorbate Molecules, Total Energy: -14718.21446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15580, 227 Adsorbate Molecules, Total Energy: -16318.30126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15590, 230 Adsorbate Molecules, Total Energy: -10662.58794 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15600, 227 Adsorbate Molecules, Total Energy: -9643.29237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15610, 232 Adsorbate Molecules, Total Energy: -13646.11968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15620, 225 Adsorbate Molecules, Total Energy: -12935.58440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 225 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 225, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15630, 222 Adsorbate Molecules, Total Energy: -10406.95580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15640, 210 Adsorbate Molecules, Total Energy: -9710.37879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 210, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15650, 209 Adsorbate Molecules, Total Energy: -12066.11241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 209, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15660, 204 Adsorbate Molecules, Total Energy: -10474.49619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 204, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15670, 200 Adsorbate Molecules, Total Energy: -15737.41566 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 200, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15680, 202 Adsorbate Molecules, Total Energy: -9649.37733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 202, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15690, 212 Adsorbate Molecules, Total Energy: -13544.86147 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 212 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 212, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15700, 202 Adsorbate Molecules, Total Energy: -11630.56793 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 202, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15710, 202 Adsorbate Molecules, Total Energy: -11279.35720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 202, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15720, 206 Adsorbate Molecules, Total Energy: -10510.51826 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 206, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15730, 208 Adsorbate Molecules, Total Energy: -9241.80080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 208, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15740, 206 Adsorbate Molecules, Total Energy: -8945.63039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 206, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15750, 217 Adsorbate Molecules, Total Energy: -13672.34897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 217 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 217, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15760, 212 Adsorbate Molecules, Total Energy: -12796.52149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 212 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 212, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15770, 218 Adsorbate Molecules, Total Energy: -12662.22630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 218 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 218, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15780, 226 Adsorbate Molecules, Total Energy: -13026.66682 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 226 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 226, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15790, 233 Adsorbate Molecules, Total Energy: -12411.30892 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15800, 217 Adsorbate Molecules, Total Energy: -13425.08869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 217 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 217, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15810, 220 Adsorbate Molecules, Total Energy: -11074.08609 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 220 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 220, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15820, 228 Adsorbate Molecules, Total Energy: -11007.96475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15830, 223 Adsorbate Molecules, Total Energy: -15996.25909 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15840, 221 Adsorbate Molecules, Total Energy: -14074.51957 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15850, 223 Adsorbate Molecules, Total Energy: -13221.25022 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15860, 216 Adsorbate Molecules, Total Energy: -14324.35015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 216 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 216, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15870, 213 Adsorbate Molecules, Total Energy: -10083.20356 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 213 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 213, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15880, 214 Adsorbate Molecules, Total Energy: -10051.57580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15890, 228 Adsorbate Molecules, Total Energy: -15877.40731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15900, 220 Adsorbate Molecules, Total Energy: -12730.86712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 220 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 220, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15910, 215 Adsorbate Molecules, Total Energy: -13684.48568 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15920, 224 Adsorbate Molecules, Total Energy: -17199.25372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 224 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 224, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15930, 229 Adsorbate Molecules, Total Energy: -11861.32164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 229 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 229, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15940, 232 Adsorbate Molecules, Total Energy: -11184.87374 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15950, 227 Adsorbate Molecules, Total Energy: -14154.91164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15960, 230 Adsorbate Molecules, Total Energy: -8635.39617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15970, 231 Adsorbate Molecules, Total Energy: -12008.87109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15980, 239 Adsorbate Molecules, Total Energy: -17372.39269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 239 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 239, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 15990, 230 Adsorbate Molecules, Total Energy: -12693.64210 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16000, 228 Adsorbate Molecules, Total Energy: -12105.10900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 228 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 228, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16010, 227 Adsorbate Molecules, Total Energy: -15273.89539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16020, 231 Adsorbate Molecules, Total Energy: -19033.21665 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16030, 227 Adsorbate Molecules, Total Energy: -18795.94363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16040, 224 Adsorbate Molecules, Total Energy: -14007.10954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 224 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 224, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16050, 215 Adsorbate Molecules, Total Energy: -12263.19565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16060, 221 Adsorbate Molecules, Total Energy: -11547.10118 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16070, 220 Adsorbate Molecules, Total Energy: -12047.86765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 220 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 220, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16080, 215 Adsorbate Molecules, Total Energy: -10641.42117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16090, 216 Adsorbate Molecules, Total Energy: -10908.34200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 216 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 216, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16100, 225 Adsorbate Molecules, Total Energy: -14918.93816 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 225 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 225, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16110, 219 Adsorbate Molecules, Total Energy: -10733.72546 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 219 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 219, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16120, 221 Adsorbate Molecules, Total Energy: -9623.16723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16130, 219 Adsorbate Molecules, Total Energy: -13975.44972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 219 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 219, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16140, 217 Adsorbate Molecules, Total Energy: -11965.13528 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 217 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 217, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16150, 217 Adsorbate Molecules, Total Energy: -9485.43813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 217 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 217, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16160, 209 Adsorbate Molecules, Total Energy: -10092.96145 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 209, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16170, 211 Adsorbate Molecules, Total Energy: -10040.46923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 211 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 211, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16180, 214 Adsorbate Molecules, Total Energy: -13618.18044 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16190, 212 Adsorbate Molecules, Total Energy: -14269.83846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 212 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 212, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16200, 214 Adsorbate Molecules, Total Energy: -12995.90245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16210, 207 Adsorbate Molecules, Total Energy: -11785.53034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 207 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 207, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16220, 208 Adsorbate Molecules, Total Energy: -10712.94976 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 208, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16230, 215 Adsorbate Molecules, Total Energy: -12038.71588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16240, 225 Adsorbate Molecules, Total Energy: -13670.22970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 225 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 225, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 16280, 210 Adsorbate Molecules, Total Energy: -16452.16934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 210, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16290, 209 Adsorbate Molecules, Total Energy: -12089.59256 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 209, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16300, 214 Adsorbate Molecules, Total Energy: -14861.17740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16310, 214 Adsorbate Molecules, Total Energy: -10903.69985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16320, 218 Adsorbate Molecules, Total Energy: -11564.21504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 218 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 218, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16330, 222 Adsorbate Molecules, Total Energy: -11646.81743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16340, 220 Adsorbate Molecules, Total Energy: -10579.08013 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 220 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 220, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16350, 217 Adsorbate Molecules, Total Energy: -12632.78698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 217 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 217, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16360, 225 Adsorbate Molecules, Total Energy: -16552.27367 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 225 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 225, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16370, 225 Adsorbate Molecules, Total Energy: -15360.84288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 225 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 225, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16380, 232 Adsorbate Molecules, Total Energy: -12794.93553 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16390, 230 Adsorbate Molecules, Total Energy: -15746.66304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16400, 235 Adsorbate Molecules, Total Energy: -15759.07777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 235 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 235, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16410, 238 Adsorbate Molecules, Total Energy: -13250.28882 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 238 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 238, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16420, 241 Adsorbate Molecules, Total Energy: -18444.67462 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 241 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 241, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16430, 240 Adsorbate Molecules, Total Energy: -18071.22065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 240 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 240, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16440, 238 Adsorbate Molecules, Total Energy: -17756.62108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 238 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 238, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16450, 233 Adsorbate Molecules, Total Energy: -13966.52158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16460, 239 Adsorbate Molecules, Total Energy: -13757.79190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 239 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 239, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16470, 240 Adsorbate Molecules, Total Energy: -11223.74357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 240 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 240, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16480, 247 Adsorbate Molecules, Total Energy: -17069.79090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 247 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 247, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16490, 251 Adsorbate Molecules, Total Energy: -13872.82335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 251 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 251, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16500, 250 Adsorbate Molecules, Total Energy: -14920.86897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 250 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 250, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16510, 245 Adsorbate Molecules, Total Energy: -15812.59959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 245 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 245, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16520, 249 Adsorbate Molecules, Total Energy: -18356.57237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 249 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 249, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16530, 246 Adsorbate Molecules, Total Energy: -10090.86232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 246 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 246, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16540, 241 Adsorbate Molecules, Total Energy: -12732.42071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 241 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 241, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16550, 250 Adsorbate Molecules, Total Energy: -14955.90642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 250 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 250, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16560, 238 Adsorbate Molecules, Total Energy: -14012.16095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 238 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 238, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16570, 233 Adsorbate Molecules, Total Energy: -17520.60051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16580, 238 Adsorbate Molecules, Total Energy: -16512.65128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 238 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 238, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16590, 236 Adsorbate Molecules, Total Energy: -12258.51505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 236 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 236, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16600, 242 Adsorbate Molecules, Total Energy: -14960.59170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 242 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 242, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16610, 233 Adsorbate Molecules, Total Energy: -18429.48700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16620, 226 Adsorbate Molecules, Total Energy: -13797.94016 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 226 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 226, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16630, 237 Adsorbate Molecules, Total Energy: -16736.78460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 237 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 237, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16640, 232 Adsorbate Molecules, Total Energy: -10277.49079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16650, 231 Adsorbate Molecules, Total Energy: -12291.46299 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16660, 235 Adsorbate Molecules, Total Energy: -13440.66417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 235 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 235, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16670, 236 Adsorbate Molecules, Total Energy: -16486.89351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 236 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 236, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16680, 232 Adsorbate Molecules, Total Energy: -12949.29140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16690, 222 Adsorbate Molecules, Total Energy: -14940.97625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16700, 220 Adsorbate Molecules, Total Energy: -10578.57207 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 220 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 220, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16710, 221 Adsorbate Molecules, Total Energy: -10363.06671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16720, 221 Adsorbate Molecules, Total Energy: -16295.47510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16730, 227 Adsorbate Molecules, Total Energy: -13081.73782 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16740, 245 Adsorbate Molecules, Total Energy: -11759.08776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 245 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 245, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16750, 233 Adsorbate Molecules, Total Energy: -12505.47820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16760, 231 Adsorbate Molecules, Total Energy: -12344.42699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16770, 236 Adsorbate Molecules, Total Energy: -12799.63137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 236 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 236, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16780, 227 Adsorbate Molecules, Total Energy: -9071.16988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16790, 245 Adsorbate Molecules, Total Energy: -13931.12752 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 245 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 245, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16800, 233 Adsorbate Molecules, Total Energy: -12745.63409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16810, 224 Adsorbate Molecules, Total Energy: -15401.51625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 224 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 224, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16820, 222 Adsorbate Molecules, Total Energy: -13703.30465 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16830, 232 Adsorbate Molecules, Total Energy: -13281.43700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16840, 233 Adsorbate Molecules, Total Energy: -11113.01017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16850, 233 Adsorbate Molecules, Total Energy: -10988.92478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16860, 242 Adsorbate Molecules, Total Energy: -12405.56377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 242 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 242, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16870, 242 Adsorbate Molecules, Total Energy: -13090.79975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 242 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 242, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16880, 244 Adsorbate Molecules, Total Energy: -10357.60444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 244 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 244, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16890, 245 Adsorbate Molecules, Total Energy: -14910.94049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 245 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 245, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16900, 247 Adsorbate Molecules, Total Energy: -12913.30554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 247 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 247, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16910, 246 Adsorbate Molecules, Total Energy: -12046.37830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 246 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 246, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16920, 247 Adsorbate Molecules, Total Energy: -13891.27138 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 247 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 247, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16930, 241 Adsorbate Molecules, Total Energy: -15462.28660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 241 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 241, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16940, 245 Adsorbate Molecules, Total Energy: -18952.77906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 245 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 245, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16950, 240 Adsorbate Molecules, Total Energy: -12936.60684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 240 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 240, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16960, 237 Adsorbate Molecules, Total Energy: -16954.27914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 237 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 237, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16970, 227 Adsorbate Molecules, Total Energy: -13337.71592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16980, 235 Adsorbate Molecules, Total Energy: -11706.06163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 235 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 235, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16990, 232 Adsorbate Molecules, Total Energy: -15623.78029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 232 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 232, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17000, 230 Adsorbate Molecules, Total Energy: -15942.39891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 230 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 230, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17010, 238 Adsorbate Molecules, Total Energy: -13476.50792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 238 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 238, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17020, 233 Adsorbate Molecules, Total Energy: -14844.23249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17030, 233 Adsorbate Molecules, Total Energy: -12887.15888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17040, 243 Adsorbate Molecules, Total Energy: -12368.62099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 243 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 243, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17050, 233 Adsorbate Molecules, Total Energy: -11956.95427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 233 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 233, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17060, 227 Adsorbate Molecules, Total Energy: -10848.49044 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17070, 222 Adsorbate Molecules, Total Energy: -15159.32886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17080, 216 Adsorbate Molecules, Total Energy: -14450.44148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 216 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 216, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17090, 223 Adsorbate Molecules, Total Energy: -11028.59537 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17100, 229 Adsorbate Molecules, Total Energy: -12180.56108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 229 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 229, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17110, 227 Adsorbate Molecules, Total Energy: -18200.55018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 227 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 227, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17120, 223 Adsorbate Molecules, Total Energy: -15128.88508 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17130, 231 Adsorbate Molecules, Total Energy: -12107.15414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 231 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 231, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17140, 221 Adsorbate Molecules, Total Energy: -8780.80845 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17150, 229 Adsorbate Molecules, Total Energy: -14415.81528 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 229 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 229, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17160, 215 Adsorbate Molecules, Total Energy: -12494.75126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17170, 211 Adsorbate Molecules, Total Energy: -11630.15736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 211 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 211, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17180, 214 Adsorbate Molecules, Total Energy: -14892.77971 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17190, 215 Adsorbate Molecules, Total Energy: -13332.78670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17200, 218 Adsorbate Molecules, Total Energy: -11211.70284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 218 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 218, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17210, 221 Adsorbate Molecules, Total Energy: -14670.33735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 221 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 221, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17220, 212 Adsorbate Molecules, Total Energy: -14286.70811 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 212 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 212, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17230, 214 Adsorbate Molecules, Total Energy: -14372.56729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17240, 214 Adsorbate Molecules, Total Energy: -10660.78816 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17250, 223 Adsorbate Molecules, Total Energy: -10131.50655 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 223, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17260, 213 Adsorbate Molecules, Total Energy: -10360.22777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 213 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 213, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17270, 211 Adsorbate Molecules, Total Energy: -11347.27865 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 211 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 211, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17280, 207 Adsorbate Molecules, Total Energy: -7867.81691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 207 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 207, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17290, 208 Adsorbate Molecules, Total Energy: -7709.20369 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 208, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17300, 199 Adsorbate Molecules, Total Energy: -10857.00006 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 199, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17310, 209 Adsorbate Molecules, Total Energy: -13038.16686 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 209, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17320, 210 Adsorbate Molecules, Total Energy: -12206.51522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 210, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17330, 199 Adsorbate Molecules, Total Energy: -9191.94821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 199, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17340, 210 Adsorbate Molecules, Total Energy: -14613.15604 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 210, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17350, 208 Adsorbate Molecules, Total Energy: -9427.28609 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 208, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17360, 215 Adsorbate Molecules, Total Energy: -12834.04673 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 215 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 215, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17370, 214 Adsorbate Molecules, Total Energy: -15839.52117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17380, 213 Adsorbate Molecules, Total Energy: -11588.83893 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 213 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 213, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17390, 208 Adsorbate Molecules, Total Energy: -12491.78999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 208, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17400, 203 Adsorbate Molecules, Total Energy: -14445.21751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 203, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17410, 205 Adsorbate Molecules, Total Energy: -13375.38889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 205, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17420, 204 Adsorbate Molecules, Total Energy: -12520.26689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 204, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17430, 198 Adsorbate Molecules, Total Energy: -15602.16774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 198, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17440, 196 Adsorbate Molecules, Total Energy: -15093.49137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 196, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17450, 194 Adsorbate Molecules, Total Energy: -16891.10190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 194, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17460, 189 Adsorbate Molecules, Total Energy: -10191.34340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 189, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17470, 190 Adsorbate Molecules, Total Energy: -11377.34660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 190, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17480, 195 Adsorbate Molecules, Total Energy: -12183.22650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 195, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17490, 195 Adsorbate Molecules, Total Energy: -10315.15475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 195, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17500, 199 Adsorbate Molecules, Total Energy: -14437.42344 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 199, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17510, 205 Adsorbate Molecules, Total Energy: -11897.76035 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 205, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17520, 202 Adsorbate Molecules, Total Energy: -12227.29317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 202, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17530, 201 Adsorbate Molecules, Total Energy: -13628.14317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 201, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17540, 193 Adsorbate Molecules, Total Energy: -10350.85639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 193, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17550, 189 Adsorbate Molecules, Total Energy: -8863.12618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 189, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17560, 194 Adsorbate Molecules, Total Energy: -10718.33318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 194, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 17660, 180 Adsorbate Molecules, Total Energy: -9622.82964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17670, 192 Adsorbate Molecules, Total Energy: -9275.76965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 192, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17680, 191 Adsorbate Molecules, Total Energy: -10628.84225 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 191, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 17750, 203 Adsorbate Molecules, Total Energy: -12218.66827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 203, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17760, 213 Adsorbate Molecules, Total Energy: -13544.28007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 213 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 213, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17770, 222 Adsorbate Molecules, Total Energy: -14987.30574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 222 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 222, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17780, 205 Adsorbate Molecules, Total Energy: -10054.56370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 205, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17790, 200 Adsorbate Molecules, Total Energy: -8381.77277 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 200, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17800, 194 Adsorbate Molecules, Total Energy: -10794.53669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 194, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17810, 205 Adsorbate Molecules, Total Energy: -11085.10248 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 205, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17820, 200 Adsorbate Molecules, Total Energy: -11596.12128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 200, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17830, 202 Adsorbate Molecules, Total Energy: -9206.43973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 202, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17840, 197 Adsorbate Molecules, Total Energy: -11592.60817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 197, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17850, 195 Adsorbate Molecules, Total Energy: -7110.80857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 195, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17860, 196 Adsorbate Molecules, Total Energy: -9140.58830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 196, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17870, 193 Adsorbate Molecules, Total Energy: -9951.97885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 193, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17880, 200 Adsorbate Molecules, Total Energy: -12148.88068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 200, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17890, 197 Adsorbate Molecules, Total Energy: -10333.21651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 197, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17900, 195 Adsorbate Molecules, Total Energy: -8301.47781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 195, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17910, 210 Adsorbate Molecules, Total Energy: -10994.00790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 210, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17920, 210 Adsorbate Molecules, Total Energy: -10160.20781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 210 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 210, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17930, 219 Adsorbate Molecules, Total Energy: -16248.40504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 219 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 219, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17940, 209 Adsorbate Molecules, Total Energy: -11758.86952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 209, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17950, 214 Adsorbate Molecules, Total Energy: -9623.09953 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 214 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 214, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17960, 213 Adsorbate Molecules, Total Energy: -12762.17363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 213 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 213, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17970, 209 Adsorbate Molecules, Total Energy: -12862.51311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 209, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17980, 208 Adsorbate Molecules, Total Energy: -12799.08231 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 208, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 17990, 212 Adsorbate Molecules, Total Energy: -11950.88310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 212 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 212, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18000, 211 Adsorbate Molecules, Total Energy: -15889.95820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 211 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 211, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18010, 209 Adsorbate Molecules, Total Energy: -14997.72852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 209 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 209, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18020, 206 Adsorbate Molecules, Total Energy: -9002.40294 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 206, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18030, 206 Adsorbate Molecules, Total Energy: -10118.47009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 206, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18040, 207 Adsorbate Molecules, Total Energy: -14294.73013 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 207 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 207, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18050, 196 Adsorbate Molecules, Total Energy: -11499.95941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 196, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18060, 196 Adsorbate Molecules, Total Energy: -7739.00046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 196, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18070, 203 Adsorbate Molecules, Total Energy: -10276.10651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 203, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18080, 202 Adsorbate Molecules, Total Energy: -12464.85398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 202, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18090, 201 Adsorbate Molecules, Total Energy: -11576.95478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 201, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18100, 197 Adsorbate Molecules, Total Energy: -11044.55839 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 197, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18110, 196 Adsorbate Molecules, Total Energy: -10758.89878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 196, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18120, 203 Adsorbate Molecules, Total Energy: -12790.77063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 203, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18130, 208 Adsorbate Molecules, Total Energy: -10600.22136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 208, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18140, 206 Adsorbate Molecules, Total Energy: -10783.83774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 206, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18150, 207 Adsorbate Molecules, Total Energy: -12006.01482 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 207 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 207, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18160, 204 Adsorbate Molecules, Total Energy: -18963.14036 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 204, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18170, 207 Adsorbate Molecules, Total Energy: -13458.66775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 207 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 207, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18180, 204 Adsorbate Molecules, Total Energy: -12520.71402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 204, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18190, 206 Adsorbate Molecules, Total Energy: -12797.31125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 206, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18200, 200 Adsorbate Molecules, Total Energy: -8333.71199 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 200, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18210, 194 Adsorbate Molecules, Total Energy: -13362.03082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 194, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18220, 193 Adsorbate Molecules, Total Energy: -7485.66389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 193, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18230, 208 Adsorbate Molecules, Total Energy: -13852.23622 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 208 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 208, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18240, 199 Adsorbate Molecules, Total Energy: -11016.43308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 199, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18250, 196 Adsorbate Molecules, Total Energy: -13403.54741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 196, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18260, 196 Adsorbate Molecules, Total Energy: -10493.19496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 196, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18270, 199 Adsorbate Molecules, Total Energy: -9551.99023 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 199, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18280, 189 Adsorbate Molecules, Total Energy: -10693.46433 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 189, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18290, 190 Adsorbate Molecules, Total Energy: -11854.09080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 190, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18300, 190 Adsorbate Molecules, Total Energy: -12880.96440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 190, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18310, 193 Adsorbate Molecules, Total Energy: -12005.18808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 193, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18320, 191 Adsorbate Molecules, Total Energy: -8889.18702 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 191, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18330, 194 Adsorbate Molecules, Total Energy: -9965.69274 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 194, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18340, 195 Adsorbate Molecules, Total Energy: -10330.72353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 195, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18350, 195 Adsorbate Molecules, Total Energy: -12169.78572 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 195, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18360, 194 Adsorbate Molecules, Total Energy: -10245.66774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 194, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18370, 196 Adsorbate Molecules, Total Energy: -6693.38072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 196, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18380, 198 Adsorbate Molecules, Total Energy: -12020.47585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 198, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18390, 191 Adsorbate Molecules, Total Energy: -10615.79848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 191, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18400, 202 Adsorbate Molecules, Total Energy: -6332.12703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 202, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18410, 199 Adsorbate Molecules, Total Energy: -7619.27687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 199, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18420, 186 Adsorbate Molecules, Total Energy: -12565.64744 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 186, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18430, 196 Adsorbate Molecules, Total Energy: -10905.06418 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 196, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18440, 190 Adsorbate Molecules, Total Energy: -10547.91268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 190, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18450, 186 Adsorbate Molecules, Total Energy: -12922.83774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 186, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18460, 188 Adsorbate Molecules, Total Energy: -9130.71855 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 188, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18470, 185 Adsorbate Molecules, Total Energy: -11111.31510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 185, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18480, 193 Adsorbate Molecules, Total Energy: -9577.05065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 193, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18490, 193 Adsorbate Molecules, Total Energy: -11437.88843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 193, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18500, 186 Adsorbate Molecules, Total Energy: -8560.99720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 186, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18510, 184 Adsorbate Molecules, Total Energy: -7554.91662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18520, 184 Adsorbate Molecules, Total Energy: -11618.82994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18530, 188 Adsorbate Molecules, Total Energy: -10324.74425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 188, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18540, 195 Adsorbate Molecules, Total Energy: -10161.51079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 195, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18550, 191 Adsorbate Molecules, Total Energy: -11092.81447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 191, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18560, 178 Adsorbate Molecules, Total Energy: -10079.72504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18570, 187 Adsorbate Molecules, Total Energy: -8027.36595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 187, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18580, 187 Adsorbate Molecules, Total Energy: -7910.36214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 187, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18590, 185 Adsorbate Molecules, Total Energy: -7028.07895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 185, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18600, 195 Adsorbate Molecules, Total Energy: -9876.10847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 195, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18610, 190 Adsorbate Molecules, Total Energy: -8948.55897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 190, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18620, 193 Adsorbate Molecules, Total Energy: -9328.62726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 193, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18630, 188 Adsorbate Molecules, Total Energy: -12505.22551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 188, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18640, 191 Adsorbate Molecules, Total Energy: -13908.62042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 191, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18650, 185 Adsorbate Molecules, Total Energy: -11260.51571 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 185, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18660, 177 Adsorbate Molecules, Total Energy: -12442.19641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18670, 188 Adsorbate Molecules, Total Energy: -11681.28695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 188, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18680, 182 Adsorbate Molecules, Total Energy: -11237.74379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18690, 185 Adsorbate Molecules, Total Energy: -14167.41088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 185, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18700, 178 Adsorbate Molecules, Total Energy: -10268.36653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18710, 178 Adsorbate Molecules, Total Energy: -8867.57081 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18720, 177 Adsorbate Molecules, Total Energy: -9013.02415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18730, 175 Adsorbate Molecules, Total Energy: -12338.99597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18740, 175 Adsorbate Molecules, Total Energy: -11188.38194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18750, 174 Adsorbate Molecules, Total Energy: -9502.09909 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18760, 180 Adsorbate Molecules, Total Energy: -10144.35577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18770, 173 Adsorbate Molecules, Total Energy: -10273.18069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 173, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18780, 181 Adsorbate Molecules, Total Energy: -8144.68235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 181, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18790, 173 Adsorbate Molecules, Total Energy: -8241.08289 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 173, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18800, 179 Adsorbate Molecules, Total Energy: -8837.92203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 179, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18810, 177 Adsorbate Molecules, Total Energy: -11854.24887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18820, 175 Adsorbate Molecules, Total Energy: -7958.10196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18830, 192 Adsorbate Molecules, Total Energy: -7062.76536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 192, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18840, 179 Adsorbate Molecules, Total Energy: -11982.77994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 179, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18850, 180 Adsorbate Molecules, Total Energy: -10419.50227 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18860, 183 Adsorbate Molecules, Total Energy: -8680.87751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 183, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18870, 180 Adsorbate Molecules, Total Energy: -15022.36383 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18880, 178 Adsorbate Molecules, Total Energy: -10450.06554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18890, 181 Adsorbate Molecules, Total Energy: -11695.53558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 181, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18900, 177 Adsorbate Molecules, Total Energy: -11327.05670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18910, 172 Adsorbate Molecules, Total Energy: -8334.53791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 172, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18920, 170 Adsorbate Molecules, Total Energy: -11080.74889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18930, 188 Adsorbate Molecules, Total Energy: -14712.95365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 188, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18940, 184 Adsorbate Molecules, Total Energy: -11087.27665 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18950, 182 Adsorbate Molecules, Total Energy: -11971.60578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18960, 180 Adsorbate Molecules, Total Energy: -9789.89315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18970, 173 Adsorbate Molecules, Total Energy: -6829.83561 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 173, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18980, 184 Adsorbate Molecules, Total Energy: -11835.82828 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 18990, 187 Adsorbate Molecules, Total Energy: -11850.16710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 187, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19000, 178 Adsorbate Molecules, Total Energy: -8983.94367 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19010, 182 Adsorbate Molecules, Total Energy: -9333.50516 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19020, 192 Adsorbate Molecules, Total Energy: -10454.88754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 192, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19030, 186 Adsorbate Molecules, Total Energy: -10850.82860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 186, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19040, 182 Adsorbate Molecules, Total Energy: -7385.61515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19050, 176 Adsorbate Molecules, Total Energy: -10742.61934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19060, 176 Adsorbate Molecules, Total Energy: -11931.20173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19070, 170 Adsorbate Molecules, Total Energy: -10558.42152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19080, 170 Adsorbate Molecules, Total Energy: -10189.98777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19090, 178 Adsorbate Molecules, Total Energy: -10576.35319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19100, 174 Adsorbate Molecules, Total Energy: -9120.46468 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19110, 164 Adsorbate Molecules, Total Energy: -10219.33513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19120, 170 Adsorbate Molecules, Total Energy: -10443.29313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19130, 174 Adsorbate Molecules, Total Energy: -7356.84582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19140, 173 Adsorbate Molecules, Total Energy: -9837.50303 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 173, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19150, 175 Adsorbate Molecules, Total Energy: -8576.01977 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19160, 175 Adsorbate Molecules, Total Energy: -8355.18427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19170, 183 Adsorbate Molecules, Total Energy: -9779.36670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 183, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19180, 182 Adsorbate Molecules, Total Energy: -10473.50700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19190, 188 Adsorbate Molecules, Total Energy: -11174.67120 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 188, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19200, 187 Adsorbate Molecules, Total Energy: -10384.85358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 187, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19210, 179 Adsorbate Molecules, Total Energy: -9938.31550 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 179, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19220, 171 Adsorbate Molecules, Total Energy: -10341.99481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 171, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19230, 164 Adsorbate Molecules, Total Energy: -8927.70931 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19240, 177 Adsorbate Molecules, Total Energy: -10711.68646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19250, 178 Adsorbate Molecules, Total Energy: -8833.85918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19260, 187 Adsorbate Molecules, Total Energy: -6874.34975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 187, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19270, 179 Adsorbate Molecules, Total Energy: -8523.73007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 179, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19280, 176 Adsorbate Molecules, Total Energy: -9256.74706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19290, 173 Adsorbate Molecules, Total Energy: -8839.37129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 173, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19300, 170 Adsorbate Molecules, Total Energy: -9331.23230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19310, 169 Adsorbate Molecules, Total Energy: -6302.13056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19320, 168 Adsorbate Molecules, Total Energy: -9780.81182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 168, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19330, 176 Adsorbate Molecules, Total Energy: -13493.61138 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19340, 169 Adsorbate Molecules, Total Energy: -8553.94701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19350, 165 Adsorbate Molecules, Total Energy: -7330.27834 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19360, 164 Adsorbate Molecules, Total Energy: -12540.21819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19370, 166 Adsorbate Molecules, Total Energy: -12638.92819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19380, 168 Adsorbate Molecules, Total Energy: -13384.47271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 168, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19390, 165 Adsorbate Molecules, Total Energy: -8200.80597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19400, 167 Adsorbate Molecules, Total Energy: -7754.10696 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 167, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19410, 184 Adsorbate Molecules, Total Energy: -11789.09024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19420, 180 Adsorbate Molecules, Total Energy: -11420.99600 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19430, 171 Adsorbate Molecules, Total Energy: -12775.00779 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 171, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19440, 174 Adsorbate Molecules, Total Energy: -8641.79511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19450, 171 Adsorbate Molecules, Total Energy: -6647.33157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 171, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19460, 170 Adsorbate Molecules, Total Energy: -9817.66605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19470, 166 Adsorbate Molecules, Total Energy: -12372.65751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19480, 169 Adsorbate Molecules, Total Energy: -12763.95234 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19490, 171 Adsorbate Molecules, Total Energy: -12059.06468 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 171, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19500, 162 Adsorbate Molecules, Total Energy: -7016.10800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19510, 163 Adsorbate Molecules, Total Energy: -8032.66189 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19520, 162 Adsorbate Molecules, Total Energy: -6185.23859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19530, 173 Adsorbate Molecules, Total Energy: -8462.92684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 173, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19540, 185 Adsorbate Molecules, Total Energy: -9777.01958 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 185, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19550, 180 Adsorbate Molecules, Total Energy: -10304.34097 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19560, 185 Adsorbate Molecules, Total Energy: -10431.17996 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 185, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19570, 192 Adsorbate Molecules, Total Energy: -9891.11549 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 192, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19580, 191 Adsorbate Molecules, Total Energy: -11221.26221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 191, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19590, 182 Adsorbate Molecules, Total Energy: -7410.69886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19600, 184 Adsorbate Molecules, Total Energy: -10705.00620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19610, 183 Adsorbate Molecules, Total Energy: -11686.80716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 183, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19620, 181 Adsorbate Molecules, Total Energy: -12521.55221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 181, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19630, 180 Adsorbate Molecules, Total Energy: -12816.87340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19640, 172 Adsorbate Molecules, Total Energy: -12564.08165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 172, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19650, 173 Adsorbate Molecules, Total Energy: -12746.53301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 173, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19660, 180 Adsorbate Molecules, Total Energy: -10453.55626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19670, 179 Adsorbate Molecules, Total Energy: -13296.77258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 179, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19680, 186 Adsorbate Molecules, Total Energy: -11484.08024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 186, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19690, 177 Adsorbate Molecules, Total Energy: -11516.80495 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19700, 178 Adsorbate Molecules, Total Energy: -11716.02371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19710, 177 Adsorbate Molecules, Total Energy: -11084.67210 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19720, 177 Adsorbate Molecules, Total Energy: -12040.51749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19730, 178 Adsorbate Molecules, Total Energy: -13586.06330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19740, 181 Adsorbate Molecules, Total Energy: -10247.70805 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 181, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19750, 174 Adsorbate Molecules, Total Energy: -9472.19567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19760, 165 Adsorbate Molecules, Total Energy: -10192.87465 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19770, 165 Adsorbate Molecules, Total Energy: -9398.10371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19780, 172 Adsorbate Molecules, Total Energy: -10536.47195 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 172, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19790, 175 Adsorbate Molecules, Total Energy: -8983.52837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19800, 174 Adsorbate Molecules, Total Energy: -9743.74321 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19810, 186 Adsorbate Molecules, Total Energy: -9672.30743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 186, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19820, 183 Adsorbate Molecules, Total Energy: -10285.07556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 183, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19830, 176 Adsorbate Molecules, Total Energy: -10965.87611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19840, 184 Adsorbate Molecules, Total Energy: -10176.59122 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19850, 179 Adsorbate Molecules, Total Energy: -8340.78505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 179, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19860, 171 Adsorbate Molecules, Total Energy: -11980.79726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 171, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19870, 167 Adsorbate Molecules, Total Energy: -8757.40155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 167, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19880, 170 Adsorbate Molecules, Total Energy: -11599.87124 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19890, 168 Adsorbate Molecules, Total Energy: -12035.37438 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 168, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19900, 181 Adsorbate Molecules, Total Energy: -13539.51629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 181, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19910, 181 Adsorbate Molecules, Total Energy: -12706.55517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 181, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19920, 172 Adsorbate Molecules, Total Energy: -10098.33949 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 172, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19930, 176 Adsorbate Molecules, Total Energy: -9998.46497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19940, 182 Adsorbate Molecules, Total Energy: -10433.52219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19950, 177 Adsorbate Molecules, Total Energy: -10131.53167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19960, 178 Adsorbate Molecules, Total Energy: -8907.98552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 178 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 178, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19970, 163 Adsorbate Molecules, Total Energy: -12358.52669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19980, 163 Adsorbate Molecules, Total Energy: -12357.31996 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19990, 165 Adsorbate Molecules, Total Energy: -11401.18984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20000, 162 Adsorbate Molecules, Total Energy: -12374.90390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20010, 160 Adsorbate Molecules, Total Energy: -11850.33015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20020, 156 Adsorbate Molecules, Total Energy: -9445.41735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20030, 157 Adsorbate Molecules, Total Energy: -7719.46625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20040, 155 Adsorbate Molecules, Total Energy: -9609.75017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20050, 159 Adsorbate Molecules, Total Energy: -6998.50413 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20060, 148 Adsorbate Molecules, Total Energy: -5464.34697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20070, 145 Adsorbate Molecules, Total Energy: -7748.02598 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20080, 142 Adsorbate Molecules, Total Energy: -6933.33804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20090, 142 Adsorbate Molecules, Total Energy: -7687.03572 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20100, 138 Adsorbate Molecules, Total Energy: -6071.04000 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20110, 141 Adsorbate Molecules, Total Energy: -7810.15094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20120, 134 Adsorbate Molecules, Total Energy: -7322.27384 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20130, 142 Adsorbate Molecules, Total Energy: -6915.91116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20140, 149 Adsorbate Molecules, Total Energy: -8830.51201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20150, 158 Adsorbate Molecules, Total Energy: -9379.67714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20160, 154 Adsorbate Molecules, Total Energy: -9148.33065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20170, 157 Adsorbate Molecules, Total Energy: -10429.41120 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20180, 168 Adsorbate Molecules, Total Energy: -10350.54217 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 168, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20190, 156 Adsorbate Molecules, Total Energy: -6286.13950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20200, 167 Adsorbate Molecules, Total Energy: -9473.83216 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 167, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20210, 158 Adsorbate Molecules, Total Energy: -6776.54956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20220, 160 Adsorbate Molecules, Total Energy: -6173.79726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20230, 154 Adsorbate Molecules, Total Energy: -8499.04106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20240, 144 Adsorbate Molecules, Total Energy: -6237.33435 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20250, 144 Adsorbate Molecules, Total Energy: -8941.35252 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20260, 149 Adsorbate Molecules, Total Energy: -10220.18014 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20270, 146 Adsorbate Molecules, Total Energy: -10888.35988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20280, 148 Adsorbate Molecules, Total Energy: -8196.78809 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20290, 143 Adsorbate Molecules, Total Energy: -6805.86193 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20300, 141 Adsorbate Molecules, Total Energy: -7790.95442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20310, 142 Adsorbate Molecules, Total Energy: -9938.03427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20320, 148 Adsorbate Molecules, Total Energy: -6850.05359 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20330, 141 Adsorbate Molecules, Total Energy: -5546.14336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20340, 151 Adsorbate Molecules, Total Energy: -6552.78718 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20350, 143 Adsorbate Molecules, Total Energy: -8075.10333 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20360, 143 Adsorbate Molecules, Total Energy: -5427.27558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20370, 139 Adsorbate Molecules, Total Energy: -6774.53607 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20380, 136 Adsorbate Molecules, Total Energy: -8570.76287 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20390, 137 Adsorbate Molecules, Total Energy: -8368.02407 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20400, 141 Adsorbate Molecules, Total Energy: -8384.52436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20410, 142 Adsorbate Molecules, Total Energy: -7469.48092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20420, 152 Adsorbate Molecules, Total Energy: -10975.34205 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20430, 156 Adsorbate Molecules, Total Energy: -9858.42588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20440, 150 Adsorbate Molecules, Total Energy: -9953.71790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20450, 154 Adsorbate Molecules, Total Energy: -8495.66722 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20460, 158 Adsorbate Molecules, Total Energy: -9479.22277 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20470, 160 Adsorbate Molecules, Total Energy: -11115.33368 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20480, 153 Adsorbate Molecules, Total Energy: -15101.41592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20490, 147 Adsorbate Molecules, Total Energy: -7978.78879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20500, 140 Adsorbate Molecules, Total Energy: -9774.90737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20510, 136 Adsorbate Molecules, Total Energy: -8230.65967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20520, 144 Adsorbate Molecules, Total Energy: -7294.79318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20530, 142 Adsorbate Molecules, Total Energy: -7881.49697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20540, 139 Adsorbate Molecules, Total Energy: -10684.55352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20550, 137 Adsorbate Molecules, Total Energy: -6968.02250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20560, 145 Adsorbate Molecules, Total Energy: -8778.77853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20570, 150 Adsorbate Molecules, Total Energy: -8283.80564 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20580, 143 Adsorbate Molecules, Total Energy: -6613.09854 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20590, 148 Adsorbate Molecules, Total Energy: -10329.58478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20600, 146 Adsorbate Molecules, Total Energy: -11033.22856 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20610, 146 Adsorbate Molecules, Total Energy: -10249.54442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20620, 145 Adsorbate Molecules, Total Energy: -6958.82194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20630, 147 Adsorbate Molecules, Total Energy: -12428.69734 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20640, 152 Adsorbate Molecules, Total Energy: -10003.86425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20650, 148 Adsorbate Molecules, Total Energy: -8516.20091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 21140, 169 Adsorbate Molecules, Total Energy: -11866.17835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 21150, 175 Adsorbate Molecules, Total Energy: -14608.89632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 21160, 175 Adsorbate Molecules, Total Energy: -10756.49722 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 21980, 143 Adsorbate Molecules, Total Energy: -7429.92626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 21990, 153 Adsorbate Molecules, Total Energy: -7303.99244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22000, 155 Adsorbate Molecules, Total Energy: -8737.93831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22010, 152 Adsorbate Molecules, Total Energy: -9406.81006 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22020, 150 Adsorbate Molecules, Total Energy: -10343.70797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22030, 138 Adsorbate Molecules, Total Energy: -5636.49621 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22040, 134 Adsorbate Molecules, Total Energy: -8034.71913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22050, 145 Adsorbate Molecules, Total Energy: -7874.72357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22060, 151 Adsorbate Molecules, Total Energy: -9212.29504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22070, 152 Adsorbate Molecules, Total Energy: -9511.94056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22080, 147 Adsorbate Molecules, Total Energy: -5848.97697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22090, 149 Adsorbate Molecules, Total Energy: -7089.74000 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22100, 152 Adsorbate Molecules, Total Energy: -8444.89955 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22110, 161 Adsorbate Molecules, Total Energy: -10873.91032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22120, 158 Adsorbate Molecules, Total Energy: -13392.16972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22130, 157 Adsorbate Molecules, Total Energy: -10666.33701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22140, 153 Adsorbate Molecules, Total Energy: -11261.44671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22150, 152 Adsorbate Molecules, Total Energy: -10178.43732 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 22370, 165 Adsorbate Molecules, Total Energy: -9300.29134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22380, 182 Adsorbate Molecules, Total Energy: -8657.45152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 182 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 182, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22390, 184 Adsorbate Molecules, Total Energy: -12588.82719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22400, 187 Adsorbate Molecules, Total Energy: -11152.35241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 187, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22410, 183 Adsorbate Molecules, Total Energy: -8247.46832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 183, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22420, 180 Adsorbate Molecules, Total Energy: -10595.86314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22430, 184 Adsorbate Molecules, Total Energy: -12552.99273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22440, 184 Adsorbate Molecules, Total Energy: -10011.63704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 22450, 186 Adsorbate Molecules, Total Energy: -9921.82716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 186, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 23090, 161 Adsorbate Molecules, Total Energy: -11661.58322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23100, 159 Adsorbate Molecules, Total Energy: -11338.27896 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23110, 154 Adsorbate Molecules, Total Energy: -9845.85186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23120, 152 Adsorbate Molecules, Total Energy: -8616.33377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23130, 138 Adsorbate Molecules, Total Energy: -9992.56710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23140, 142 Adsorbate Molecules, Total Energy: -8369.89484 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 23240, 138 Adsorbate Molecules, Total Energy: -10983.61129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23250, 154 Adsorbate Molecules, Total Energy: -8304.04007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23260, 154 Adsorbate Molecules, Total Energy: -9137.60918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 23450, 110 Adsorbate Molecules, Total Energy: -5517.40550 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23460, 108 Adsorbate Molecules, Total Energy: -6519.75725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23470, 118 Adsorbate Molecules, Total Energy: -5664.09711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 23540, 109 Adsorbate Molecules, Total Energy: -7055.34634 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23550, 118 Adsorbate Molecules, Total Energy: -6254.59590 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23560, 116 Adsorbate Molecules, Total Energy: -5320.73646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23570, 115 Adsorbate Molecules, Total Energy: -3371.60242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23580, 112 Adsorbate Molecules, Total Energy: -7096.91297 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23590, 111 Adsorbate Molecules, Total Energy: -6839.67894 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 23660, 117 Adsorbate Molecules, Total Energy: -7785.74046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23670, 124 Adsorbate Molecules, Total Energy: -8254.99993 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23680, 123 Adsorbate Molecules, Total Energy: -6329.34482 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23690, 129 Adsorbate Molecules, Total Energy: -7812.94951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23700, 127 Adsorbate Molecules, Total Energy: -9093.77049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23710, 123 Adsorbate Molecules, Total Energy: -6819.79363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23720, 117 Adsorbate Molecules, Total Energy: -5745.30413 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23730, 112 Adsorbate Molecules, Total Energy: -9693.19278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23740, 115 Adsorbate Molecules, Total Energy: -4152.38968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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+PRODUCTION Cycle: 23810, 127 Adsorbate Molecules, Total Energy: -5200.53760 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23820, 122 Adsorbate Molecules, Total Energy: -7712.75123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23830, 132 Adsorbate Molecules, Total Energy: -10861.93850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23840, 123 Adsorbate Molecules, Total Energy: -6974.98779 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23850, 130 Adsorbate Molecules, Total Energy: -7650.98803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23860, 130 Adsorbate Molecules, Total Energy: -6751.34964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23870, 136 Adsorbate Molecules, Total Energy: -8741.52576 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23880, 141 Adsorbate Molecules, Total Energy: -7648.94233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23890, 142 Adsorbate Molecules, Total Energy: -6128.79685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23900, 141 Adsorbate Molecules, Total Energy: -9441.71317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23910, 126 Adsorbate Molecules, Total Energy: -7138.59904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23920, 123 Adsorbate Molecules, Total Energy: -6997.68458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23930, 132 Adsorbate Molecules, Total Energy: -6945.55090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23940, 127 Adsorbate Molecules, Total Energy: -4718.13484 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23950, 136 Adsorbate Molecules, Total Energy: -7728.29296 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23960, 133 Adsorbate Molecules, Total Energy: -8470.64914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23970, 127 Adsorbate Molecules, Total Energy: -9470.71694 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23980, 129 Adsorbate Molecules, Total Energy: -6281.09769 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 23990, 132 Adsorbate Molecules, Total Energy: -8555.56578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24000, 128 Adsorbate Molecules, Total Energy: -6358.47720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24010, 128 Adsorbate Molecules, Total Energy: -7922.16191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24020, 130 Adsorbate Molecules, Total Energy: -8394.79603 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24030, 114 Adsorbate Molecules, Total Energy: -5042.11307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24040, 120 Adsorbate Molecules, Total Energy: -5263.97970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24050, 118 Adsorbate Molecules, Total Energy: -8713.64895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24060, 123 Adsorbate Molecules, Total Energy: -7132.50564 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24070, 124 Adsorbate Molecules, Total Energy: -5236.47709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24080, 131 Adsorbate Molecules, Total Energy: -7503.08862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24090, 131 Adsorbate Molecules, Total Energy: -6640.40230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24100, 131 Adsorbate Molecules, Total Energy: -5461.74310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24110, 130 Adsorbate Molecules, Total Energy: -5406.33672 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24120, 133 Adsorbate Molecules, Total Energy: -10101.50262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24130, 126 Adsorbate Molecules, Total Energy: -8147.17292 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24140, 129 Adsorbate Molecules, Total Energy: -7882.73016 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24150, 122 Adsorbate Molecules, Total Energy: -7734.94891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24160, 142 Adsorbate Molecules, Total Energy: -9497.22443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24170, 146 Adsorbate Molecules, Total Energy: -5643.80204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24180, 142 Adsorbate Molecules, Total Energy: -9272.32579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24190, 144 Adsorbate Molecules, Total Energy: -7678.68372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24200, 144 Adsorbate Molecules, Total Energy: -9290.51120 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24210, 139 Adsorbate Molecules, Total Energy: -9766.07649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24220, 155 Adsorbate Molecules, Total Energy: -12502.74346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24230, 152 Adsorbate Molecules, Total Energy: -8755.97956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24240, 145 Adsorbate Molecules, Total Energy: -8365.71253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24250, 152 Adsorbate Molecules, Total Energy: -7359.78890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24260, 143 Adsorbate Molecules, Total Energy: -7624.08872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24270, 157 Adsorbate Molecules, Total Energy: -8589.55852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24280, 153 Adsorbate Molecules, Total Energy: -8441.19423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24290, 160 Adsorbate Molecules, Total Energy: -11547.19124 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24300, 154 Adsorbate Molecules, Total Energy: -8149.31539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24310, 150 Adsorbate Molecules, Total Energy: -7176.36917 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24320, 156 Adsorbate Molecules, Total Energy: -10615.02810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24330, 159 Adsorbate Molecules, Total Energy: -7641.14740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24340, 166 Adsorbate Molecules, Total Energy: -7450.21311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24350, 157 Adsorbate Molecules, Total Energy: -11210.36504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24360, 164 Adsorbate Molecules, Total Energy: -9240.79751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24370, 160 Adsorbate Molecules, Total Energy: -6140.93930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24380, 160 Adsorbate Molecules, Total Energy: -11046.44133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24390, 158 Adsorbate Molecules, Total Energy: -9819.34507 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24400, 162 Adsorbate Molecules, Total Energy: -9795.96034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24410, 149 Adsorbate Molecules, Total Energy: -9789.27322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24420, 158 Adsorbate Molecules, Total Energy: -11238.02198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24430, 172 Adsorbate Molecules, Total Energy: -10672.95416 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 172, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24440, 165 Adsorbate Molecules, Total Energy: -11080.24444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24450, 163 Adsorbate Molecules, Total Energy: -9092.24160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24460, 171 Adsorbate Molecules, Total Energy: -8080.63946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 171, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24470, 153 Adsorbate Molecules, Total Energy: -9363.88639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24480, 153 Adsorbate Molecules, Total Energy: -7532.30785 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24490, 140 Adsorbate Molecules, Total Energy: -6601.65357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24500, 146 Adsorbate Molecules, Total Energy: -9200.80753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24510, 151 Adsorbate Molecules, Total Energy: -8179.06728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24520, 158 Adsorbate Molecules, Total Energy: -8982.45290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24530, 155 Adsorbate Molecules, Total Energy: -8327.64257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24540, 160 Adsorbate Molecules, Total Energy: -11926.56699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24550, 155 Adsorbate Molecules, Total Energy: -10240.82518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24560, 144 Adsorbate Molecules, Total Energy: -6494.38110 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24570, 140 Adsorbate Molecules, Total Energy: -8576.09759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24580, 143 Adsorbate Molecules, Total Energy: -8405.23417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24590, 134 Adsorbate Molecules, Total Energy: -8292.63662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24600, 135 Adsorbate Molecules, Total Energy: -7746.31518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24610, 137 Adsorbate Molecules, Total Energy: -6352.79332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24620, 132 Adsorbate Molecules, Total Energy: -6562.20162 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24630, 137 Adsorbate Molecules, Total Energy: -8714.64556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24640, 132 Adsorbate Molecules, Total Energy: -6536.59717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24650, 133 Adsorbate Molecules, Total Energy: -5518.86240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24660, 137 Adsorbate Molecules, Total Energy: -8266.44246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24670, 130 Adsorbate Molecules, Total Energy: -7395.61812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24680, 129 Adsorbate Molecules, Total Energy: -5884.12013 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24690, 145 Adsorbate Molecules, Total Energy: -9082.43762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24700, 137 Adsorbate Molecules, Total Energy: -8704.12056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24710, 133 Adsorbate Molecules, Total Energy: -9136.74450 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24720, 139 Adsorbate Molecules, Total Energy: -7283.08269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24730, 129 Adsorbate Molecules, Total Energy: -9558.73335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24740, 131 Adsorbate Molecules, Total Energy: -10208.36443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24750, 133 Adsorbate Molecules, Total Energy: -7331.24022 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24760, 137 Adsorbate Molecules, Total Energy: -10189.31246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24770, 128 Adsorbate Molecules, Total Energy: -8500.00402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24780, 129 Adsorbate Molecules, Total Energy: -10321.44737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24790, 133 Adsorbate Molecules, Total Energy: -6896.10072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24800, 136 Adsorbate Molecules, Total Energy: -8259.07198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24810, 137 Adsorbate Molecules, Total Energy: -8514.48557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24820, 132 Adsorbate Molecules, Total Energy: -6548.23450 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24830, 126 Adsorbate Molecules, Total Energy: -5916.72241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24840, 124 Adsorbate Molecules, Total Energy: -8003.54749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24850, 123 Adsorbate Molecules, Total Energy: -6620.43938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24860, 121 Adsorbate Molecules, Total Energy: -7784.67408 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24870, 123 Adsorbate Molecules, Total Energy: -6241.55165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24880, 124 Adsorbate Molecules, Total Energy: -8318.79346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24890, 125 Adsorbate Molecules, Total Energy: -9609.75105 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24900, 122 Adsorbate Molecules, Total Energy: -11529.17100 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24910, 125 Adsorbate Molecules, Total Energy: -8450.75769 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24920, 129 Adsorbate Molecules, Total Energy: -5902.08539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24930, 130 Adsorbate Molecules, Total Energy: -9566.78023 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24940, 134 Adsorbate Molecules, Total Energy: -8458.74203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24950, 128 Adsorbate Molecules, Total Energy: -11152.31395 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24960, 120 Adsorbate Molecules, Total Energy: -8635.88246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24970, 120 Adsorbate Molecules, Total Energy: -5216.14548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24980, 127 Adsorbate Molecules, Total Energy: -9275.10656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 24990, 123 Adsorbate Molecules, Total Energy: -7226.87303 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 1730470 +Translation Accepted: 1242047 +Max Translation: 5.0000000000, 5.0000000000, 5.0000000000 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 1731161 +Rotation Accepted: 1406313 +Max Rotation: 3.1400000000, 3.1400000000, 3.1400000000 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 1748429 +Reinsertion Accepted: 1283074 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) ========= +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 5000, Average: -3.11823 +BLOCK [1], Blocksize: 5000, Average: -2.66384 +BLOCK [2], Blocksize: 5000, Average: -2.83080 +BLOCK [3], Blocksize: 5000, Average: -2.79286 +BLOCK [4], Blocksize: 5000, Average: -3.12697 +Overall: Average: -2.90654, ErrorBar: 0.36983 +----------------------------- +============================================================== +=================== BLOCK AVERAGES (LOADING: # MOLECULES)============= +COMPONENT [0] (Empty-Box.cif) +BLOCK [0], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 5000, Average: 1.00000, ErrorBar: 0.00000 +Overall: Average: 1.00000, ErrorBar: 0.00000 +---------------------------------------------------------- +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 5000, Average: 112.60920, ErrorBar: 35.29590 +BLOCK [1], Blocksize: 5000, Average: 120.25160, ErrorBar: 94.17477 +BLOCK [2], Blocksize: 5000, Average: 255.99840, ErrorBar: 54.19263 +BLOCK [3], Blocksize: 5000, Average: 209.07660, ErrorBar: 57.70393 +BLOCK [4], Blocksize: 5000, Average: 150.70760, ErrorBar: 37.69455 +Overall: Average: 169.72868, ErrorBar: 109.77483 +---------------------------------------------------------- +====================================================================== +=====================BLOCK AVERAGES (LOADING: mg/g)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 5000, Average: -nan, ErrorBar: -nan +BLOCK [1], Blocksize: 5000, Average: -nan, ErrorBar: -nan +BLOCK [2], Blocksize: 5000, Average: -nan, ErrorBar: -nan +BLOCK [3], Blocksize: 5000, Average: -nan, ErrorBar: -nan +BLOCK [4], Blocksize: 5000, Average: -nan, ErrorBar: -nan +Overall: Average: -nan, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 5000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: mol/kg)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 5000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 5000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 5000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: g/L)============= +COMPONENT [1] (CO2) +Total Unit Cells 357911 +BLOCK [0], Blocksize: 5000, Average: 31.68030, ErrorBar: 7.10809 +BLOCK [1], Blocksize: 5000, Average: 31.16891, ErrorBar: 7.01156 +BLOCK [2], Blocksize: 5000, Average: 31.34582, ErrorBar: 4.84324 +BLOCK [3], Blocksize: 5000, Average: 31.46105, ErrorBar: 5.27613 +BLOCK [4], Blocksize: 5000, Average: 31.67095, ErrorBar: 6.23051 +Overall: Average: 31.46541, ErrorBar: 0.39055 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (VOLUME Å^3)================ +BLOCK [0], Blocksize: 5000, Average: 262992.29481, ErrorBar: 100684.26563 +BLOCK [1], Blocksize: 5000, Average: 284045.63021, ErrorBar: 223044.54808 +BLOCK [2], Blocksize: 5000, Average: 599439.93427, ErrorBar: 143735.58800 +BLOCK [3], Blocksize: 5000, Average: 488988.05449, ErrorBar: 158527.61944 +BLOCK [4], Blocksize: 5000, Average: 350932.21643, ErrorBar: 109421.81012 +Overall: Average: 397279.62604, ErrorBar: 256565.52160 +---------------------------------------------------------- +============================================================== +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 0 +GIBBS VOLUME MOVE ACCEPTED: 0 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 7608133 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 324213 +====================================================================== +=====================VOLUME MOVE STATISTICS for BOX [1]===================== +VOLUME MOVE ATTEMPTS: 707280 +VOLUME MOVE ACCEPTED: 356649 +VOLUME MOVE MAX CHANGE: 0.15002 +VOLUME MOVE TOOK : 464.08509 [seconds] +====================================================================== +=============================== +== PRODUCTION PHASE ENDS == +=============================== +Work took 9569.773981 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [1] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -5343.74587; Real: -3225.31057 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -5343.74587, Real: -3225.31057 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 1998.61315, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 1547184.02587 (1860835.80081 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 1545158.98036 (1858400.22940 kJ/mol) +HostEwald took 0.02706 sec +Ewald Summation (total energy) on the CPU took 0.02706 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 12615, GPU WV: 12615 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00037 secs +Ewald Summation (total energy) on the GPU took 0.00018 secs +Total GPU Energy: +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +Random Numbers Regenerated 2013 times, offset: 54097, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +======================== ENERGY SUMMARY (Simulation 1) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -13510.42239 (-16249.31311 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -2626.02718 (-3158.38667 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 53.18351 (63.96509 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -139.16786 (-167.38057 [K]) +Total Energy: -16222.43393 (-19511.11525 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -13510.42239 (-16249.31311 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -2626.02718 (-3158.38667 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 53.18351 (63.96509 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -139.16786 (-167.38057 [K]) +Total Energy: -16222.43393 (-19511.11525 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -13510.42239 (-16249.31311 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -2626.02718 (-3158.38667 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 53.18351 (63.96509 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -139.16786 (-167.38057 [K]) +Total Energy: -16222.43393 (-19511.11525 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -5343.74587 (-6427.05293 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -3225.31057 (-3879.15935 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -26.43236 (-31.79085 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -45.53431 (-54.76523 [K]) +Total Energy: -8641.02312 (-10392.76835 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 8166.67652 (9822.26018 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -599.28339 (-720.77269 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -79.61587 (-95.75594 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 93.63355 (112.61534 [K]) +Total Energy: 7581.41081 (9118.34689 [K]) +======================================================================== + *** CHECK DELTA_E (RUNNING FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 8166.67652 (9822.26018 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -599.28339 (-720.77269 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -79.61587 (-95.75594 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 93.63355 (112.61534 [K]) +Total Energy: 7581.41081 (9118.34689 [K]) +======================================================================== + *** ENERGY DRIFT (CPU FINAL - RUNNING FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** GPU DRIFT (GPU FINAL - CPU FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -0.00000 (-0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -0.00000 (-0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 1) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 6223.02030 (7484.57764 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 5.16796 (6.21563 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 81.36025 (97.85395 [K]) +Total Energy: 6309.54851 (7588.64722 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 4683.22923 (5632.63352 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 1678.26995 (2018.49603 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 37.17291 (44.70876 [K]) +Total Energy: 6398.67209 (7695.83831 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Summary for simulation 1 +PseudoAtom Type: C_co2[0], #: 128 +PseudoAtom Type: O_co2[1], #: 256 diff --git a/Examples/NPT-Gibbs/RESULT.txt b/Examples/NPT-Gibbs/RESULT.txt new file mode 100644 index 0000000..40a0fac --- /dev/null +++ b/Examples/NPT-Gibbs/RESULT.txt @@ -0,0 +1,4023 @@ +/home/z/Desktop/gRASPA_versions/080724-pybind-code/gRASPA_fork/src_clean/nvc_main.xThere are 2 simulations +USE EWALD SUMMATION FOR CHARGE +------------------PARSING FORCE FIELD MIXING RULES---------------- +C_co2 lennard-jones 27.0 2.80 +O_co2 lennard-jones 79.0 3.05 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: C_co2, Name_j: C_co2, ep: 22.4490350675, sig: 2.8000000000, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: C_co2, Name_j: O_co2, ep: 38.3998335555, sig: 2.9250000000, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: O_co2, Name_j: O_co2, ep: 65.6842137159, sig: 3.0500000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 8 +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, NPseudoAtoms: 2, Energy: -26.85249 +TypeI: 0, TypeJ: 1, NPseudoAtoms: 2, Energy: -59.69273 +TypeI: 1, TypeJ: 1, NPseudoAtoms: 2, Energy: -131.24859 +------------------------------------------------------------------------------------ +THERE ARE 2 PSEUDO ATOMS +-------------PARSING PSEUDO ATOMS FILE------------- +Name: C_co2, 0.00000, 12.00000, 0.70000, 0.00000 +Name: O_co2, 0.00000, 15.99940, -0.35000, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +Random Seed is 0 +Allocate space for adsorbate is 10240 +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Running Cycles in the Normal Way +------------------------------------------------------- +device_random[0] = 2.30000 4.50000 6.70000 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Empty-Box +Reading Framework 0, UnitCells: 39.00 39.00 39.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Empty-Box.cif +Number of Unit Cells: 39.00 39.00 39.00 +Box size: +39.00000 0.00000 0.00000 +0.00000 39.00000 0.00000 +0.00000 0.00000 39.00000 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +Using RASPA-2 way, need to specify the Precision of Ewald +tol: 3.33279, tol1: 3.23060 +ALpha is 0.20980, Prefactor: 138935.48350 +kmax: 9 9 9, ReciprocalCutOff: 89.30250 +------------------------------------------------------ +Writing Movies every 10 MC step(s) or cycle(s) +Printing Loadings and energies every 10 MC step(s) or cycle(s) +Saving Output to File! +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (CO2) -------------- +Adsorbate Component is rigid +O_co2, type: 1, Acharge = -0.35000 +C_co2, type: 0, Acharge = 0.70000 +O_co2, type: 1, Acharge = -0.35000 +Bonds not implemented. Break +Atom [0]: Type [1], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 -1.16000 +Atom [1]: Type [0], Name: C_co2, Mass: 12.000000, position: 0.00000 0.00000 0.00000 +Atom [2]: Type [1], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 1.16000 +Adsorbate Type[0], Name: C_co2, #: 1 +Adsorbate Type[1], Name: O_co2, #: 2 +current adsorbate mass is: 43.998800 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.24390 +Rotation Probability: 0.48780 +Special Rotation Probability: 0.48780 +Widom Probability: 0.48780 +Reinsertion Probability: 0.73171 +Identity Swap Probability: 0.73171 +CBCF Swap Probability: 0.73171 +Swap Probability: 0.73171 +Volume Probability: 0.83171 +Gibbs Swap Probability: 1.07561 +Gibbs Volume Probability: 1.07561 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +CREATE MOL: box 0, SystemComponents.NumberOfCreateMolecules size: 2, creating 650 molecules +-------------- END OF READING Component 0 (CO2) -------------- +Only one Framework Component, No moves assigned +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.00822, TailE: -0.01333, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.17429, TailE: -0.03998, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.57197, GGReal: 0.27235, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.77965, TailE: -0.06664, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.13354, TailE: -0.09330, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.78948, GGReal: 8.17468, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.05027, TailE: -0.11995, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.49499, GGReal: 0.25881, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.01056, TailE: -0.14661, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.06012, TailE: -0.17327, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.93527, GGReal: 1.73124, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.32139, TailE: -0.19992, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.77202, GGReal: -2.92006, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.26690, TailE: -0.22658, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.55768, GGReal: -0.01217, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.08592, TailE: -0.25324, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.62996, GGReal: 10.49398, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.04696, TailE: -0.27989, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.11224, GGReal: 0.63255, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.94994, TailE: -0.30655, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -21.33709, GGReal: -20.18703, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.77828, TailE: -0.33321, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -131.20671, GGReal: -152.68531, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.98349, TailE: -0.35986, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.38379, GGReal: -0.00550, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.23003, TailE: -0.38652, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.80634, GGReal: 0.97047, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.71595, TailE: -0.41318, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.53759, GGReal: 0.06923, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.76133, TailE: -0.43983, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -26.28378, GGReal: -12.32039, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.97500, TailE: -0.46649, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -432.92435, GGReal: -24.11345, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.01054, TailE: -0.49314, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -285.84340, GGReal: -70.50315, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.95467, TailE: -0.51980, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.42857, GGReal: 0.06872, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.06452, TailE: -0.54646, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.20578, GGReal: 1.59043, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.17925, TailE: -0.57311, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.51566, GGReal: 0.98637, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.89276, TailE: -0.59977, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.93759, GGReal: -3.23115, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.03365, TailE: -0.62643, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -119.26500, GGReal: 57.19684, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.73656, TailE: -0.65308, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.63038, GGReal: 1.92467, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.78027, TailE: -0.67974, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -202.23973, GGReal: -9.23393, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.56455, TailE: -0.70640, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -6.56177, GGReal: 0.94312, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.94270, TailE: -0.73305, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -68.62570, GGReal: -0.94000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.09666, TailE: -0.75971, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.17168, GGReal: 1.98660, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.68196, TailE: -0.78637, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.08230, GGReal: -0.22140, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.54929, TailE: -0.81302, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -23.93441, GGReal: 35.23735, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.70988, TailE: -0.83968, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -159.19568, GGReal: -121.50278, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.50257, TailE: -0.86634, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -61.73741, GGReal: 40.70868, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.22422, TailE: -0.89299, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -211.91611, GGReal: -100.54700, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.55921, TailE: -0.91965, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -92.70309, GGReal: 42.42018, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.05824, TailE: -0.94630, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.79754, GGReal: 18.29639, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.57458, TailE: -0.97296, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.89092, GGReal: 3.62103, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.69830, TailE: -0.99962, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -166.37148, GGReal: -123.26066, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.98172, TailE: -1.02627, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -110.97759, GGReal: 53.84046, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.21548, TailE: -1.05293, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.75325, GGReal: -0.38010, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.64111, TailE: -1.07959, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -95.74976, GGReal: -69.25123, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.77407, TailE: -1.10624, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -13.51409, GGReal: -5.06200, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.20768, TailE: -1.13290, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.29490, GGReal: 0.04246, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.12568, TailE: -1.15956, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -68.74932, GGReal: -49.51062, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.20799, TailE: -1.18621, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -173.86183, GGReal: -92.55447, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.98608, TailE: -1.21287, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -80.83237, GGReal: -32.47169, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.10297, TailE: -1.23953, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.80788, GGReal: -1.57535, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.39205, TailE: -1.26618, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 21.93094, GGReal: -359.05593, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.28779, TailE: -1.29284, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.57849, GGReal: 1.15831, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.97808, TailE: -1.31950, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -29.67448, GGReal: -1.87482, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.64151, TailE: -1.34615, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -76.22273, GGReal: 11.05953, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.71553, TailE: -1.37281, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -220.23435, GGReal: 20.28391, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.85493, TailE: -1.39947, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.97137, GGReal: -4.51569, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.03501, TailE: -1.42612, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -148.18956, GGReal: 2.19673, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.65384, TailE: -1.45278, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -71.43857, GGReal: -57.29883, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.29152, TailE: -1.47943, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -46.02359, GGReal: -19.66754, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.48075, TailE: -1.50609, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -285.38779, GGReal: 59.47820, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.44795, TailE: -1.53275, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -390.71399, GGReal: -313.19589, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.81764, TailE: -1.55940, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -54.09692, GGReal: 2.99498, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.71181, TailE: -1.58606, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -201.87353, GGReal: 13.32326, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.77338, TailE: -1.61272, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -34.57623, GGReal: 2.06701, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.53295, TailE: -1.63937, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -25.19465, GGReal: 13.90973, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.15053, TailE: -1.66603, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -139.81682, GGReal: -80.10763, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.85346, TailE: -1.69269, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -98.49760, GGReal: -52.05277, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.62223, TailE: -1.71934, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -63.77829, GGReal: -211.90707, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.81839, TailE: -1.74600, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -255.49779, GGReal: -174.06084, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.82813, TailE: -1.77266, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -246.87478, GGReal: -167.46830, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.22526, TailE: -1.79931, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -174.29582, GGReal: -99.30770, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.94813, TailE: -1.82597, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -57.17162, GGReal: -200.96624, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.63370, TailE: -1.85263, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -363.71060, GGReal: -267.79420, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.87368, TailE: -1.87928, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.21237, GGReal: 4.00086, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.15587, TailE: -1.90594, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.07679, GGReal: 0.29217, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.16747, TailE: -1.93259, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -42.49588, GGReal: 4.17577, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.69529, TailE: -1.95925, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -97.48689, GGReal: -35.89106, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.34474, TailE: -1.98591, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -295.23496, GGReal: 3.70560, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.71704, TailE: -2.01256, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -34.74433, GGReal: -13.62607, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.75224, TailE: -2.03922, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -368.94020, GGReal: 153.01019, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.09936, TailE: -2.06588, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -74.12853, GGReal: -9.31854, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.24343, TailE: -2.09253, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -31.12332, GGReal: -1.72819, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.76980, TailE: -2.11919, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -358.53071, GGReal: -46.29476, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.21712, TailE: -2.14585, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -188.76408, GGReal: -25.10069, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.56372, TailE: -2.17250, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -164.71927, GGReal: -51.32623, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.07344, TailE: -2.19916, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -165.90437, GGReal: -104.86093, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.34814, TailE: -2.22582, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.79236, GGReal: -128.69316, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.70389, TailE: -2.25247, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -395.37002, GGReal: 14.09530, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.40958, TailE: -2.27913, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -216.68333, GGReal: -48.98457, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.62806, TailE: -2.30579, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -278.46032, GGReal: -68.17463, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.30125, TailE: -2.33244, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 94.60072, GGReal: -250.32743, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.29796, TailE: -2.35910, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -331.78225, GGReal: 42.11274, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.92828, TailE: -2.38575, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -225.48642, GGReal: -155.36575, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.54991, TailE: -2.41241, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -342.21910, GGReal: -151.44880, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.68793, TailE: -2.43907, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -92.33136, GGReal: -15.50483, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.73854, TailE: -2.46572, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -245.58513, GGReal: -112.80567, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.33686, TailE: -2.49238, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -250.34101, GGReal: -71.45971, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.90903, TailE: -2.51904, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -821.03611, GGReal: 214.23471, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.53674, TailE: -2.54569, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -142.12958, GGReal: 28.74770, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.79209, TailE: -2.57235, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -451.36482, GGReal: 242.02268, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.20144, TailE: -2.59901, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -417.27747, GGReal: 1.78939, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.52530, TailE: -2.62566, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -27.11155, GGReal: -3.31255, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.25557, TailE: -2.65232, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -423.63345, GGReal: 38.62107, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.62146, TailE: -2.67898, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -119.96504, GGReal: 24.99493, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -42.86810, TailE: -2.70563, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -318.47158, GGReal: -356.77027, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.42014, TailE: -2.73229, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -307.05019, GGReal: -24.77273, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.67645, TailE: -2.75895, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -329.49077, GGReal: -133.30390, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.48818, TailE: -2.78560, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -418.99344, GGReal: -254.08788, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.34955, TailE: -2.81226, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -409.44249, GGReal: 112.49306, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.02407, TailE: -2.83891, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -462.42197, GGReal: -485.20244, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.08554, TailE: -2.86557, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -80.91200, GGReal: -43.14052, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.11592, TailE: -2.89223, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -674.08039, GGReal: -92.10723, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.21504, TailE: -2.91888, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -367.86316, GGReal: 229.97066, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.73333, TailE: -2.94554, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -176.29795, GGReal: -3.22041, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.62438, TailE: -2.97220, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -454.03596, GGReal: -1.05014, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.75943, TailE: -2.99885, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.93404, GGReal: 5.49448, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.52801, TailE: -3.02551, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -651.40219, GGReal: 51.14168, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.02618, TailE: -3.05217, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -68.54631, GGReal: -14.05127, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.86634, TailE: -3.07882, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -524.50436, GGReal: -80.89899, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.73147, TailE: -3.10548, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -515.25226, GGReal: 84.96528, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.70251, TailE: -3.13214, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -69.64238, GGReal: -8.40637, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.24412, TailE: -3.15879, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -499.37529, GGReal: 15.43470, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.29326, TailE: -3.18545, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -292.73936, GGReal: 100.59549, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.12116, TailE: -3.21211, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -88.81932, GGReal: -20.16756, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.68438, TailE: -3.23876, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -233.34151, GGReal: 20.29432, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.71363, TailE: -3.26542, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -435.73218, GGReal: 7.45366, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.53702, TailE: -3.29207, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -292.27132, GGReal: -17.55446, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.75197, TailE: -3.31873, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -580.45046, GGReal: -172.80999, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.52618, TailE: -3.34539, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -419.70071, GGReal: 73.07057, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.39714, TailE: -3.37204, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -382.60904, GGReal: -192.40010, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.61361, TailE: -3.39870, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -281.27129, GGReal: 112.84136, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.07592, TailE: -3.42536, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -470.54052, GGReal: -96.56548, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.33593, TailE: -3.45201, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -87.88025, GGReal: 16.56190, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.07169, TailE: -3.47867, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -294.95345, GGReal: -73.47771, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.69561, TailE: -3.50533, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -378.54237, GGReal: 21.07599, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.83779, TailE: -3.53198, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -271.13345, GGReal: -238.47724, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.48444, TailE: -3.55864, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -578.36808, GGReal: -363.16158, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.47662, TailE: -3.58530, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -23.51662, GGReal: 4.69748, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.20998, TailE: -3.61195, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -288.34728, GGReal: 16.75257, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.88212, TailE: -3.63861, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -685.31759, GGReal: -116.59790, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.56032, TailE: -3.66527, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -410.17228, GGReal: -163.47928, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.39043, TailE: -3.69192, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 156.07651, GGReal: 166.73641, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.73004, TailE: -3.71858, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -47.17287, GGReal: -2.22583, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.00641, TailE: -3.74523, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -367.05979, GGReal: -253.01488, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.61931, TailE: -3.77189, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -204.18039, GGReal: 26.62992, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.68268, TailE: -3.79855, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -282.01740, GGReal: -277.95539, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.60727, TailE: -3.82520, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -204.00251, GGReal: -271.23630, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.38711, TailE: -3.85186, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -232.42095, GGReal: -108.23270, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.84609, TailE: -3.87852, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -76.10277, GGReal: 7.49241, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.31779, TailE: -3.90517, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -297.74694, GGReal: 7.99956, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.50316, TailE: -3.93183, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -416.69673, GGReal: 17.28122, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.27526, TailE: -3.95849, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -394.35517, GGReal: -199.89491, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.36676, TailE: -3.98514, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -225.27534, GGReal: 23.65198, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.73128, TailE: -4.01180, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -130.30786, GGReal: 20.47220, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.08075, TailE: -4.03846, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -355.50751, GGReal: -100.74210, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.70419, TailE: -4.06511, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -121.20286, GGReal: 36.50249, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.06797, TailE: -4.09177, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -458.77136, GGReal: -188.41949, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.94216, TailE: -4.11843, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -339.16726, GGReal: -15.32463, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.14520, TailE: -4.14508, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -658.11260, GGReal: -179.27659, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.49794, TailE: -4.17174, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.88987, GGReal: -152.75179, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.55587, TailE: -4.19840, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -136.29742, GGReal: -7.65211, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.15035, TailE: -4.22505, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -297.40607, GGReal: -226.05806, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.62069, TailE: -4.25171, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -373.33646, GGReal: -86.94598, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.21577, TailE: -4.27836, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -539.49987, GGReal: 121.11544, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.93675, TailE: -4.30502, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -162.43286, GGReal: 26.90022, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.10350, TailE: -4.33168, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -446.78169, GGReal: -289.75435, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.62230, TailE: -4.35833, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -138.03849, GGReal: 50.51803, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.18168, TailE: -4.38499, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -467.95877, GGReal: -79.52751, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.02263, TailE: -4.41165, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -75.58120, GGReal: -4.26256, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.09525, TailE: -4.43830, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -248.61585, GGReal: -90.90111, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.21661, TailE: -4.46496, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -502.81759, GGReal: -107.37853, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.75567, TailE: -4.49162, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -144.99378, GGReal: -314.78181, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 29.51784, TailE: -4.51827, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.54442, GGReal: -13.98559, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.31588, TailE: -4.54493, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 26.02593, GGReal: -14.30233, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.61050, TailE: -4.57159, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -655.51847, GGReal: -77.84307, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.20537, TailE: -4.59824, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -394.20007, GGReal: -130.61319, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.97615, TailE: -4.62490, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -420.27157, GGReal: -285.51213, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.41711, TailE: -4.65156, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -432.09552, GGReal: -168.43199, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.21247, TailE: -4.67821, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -498.95549, GGReal: -400.37256, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.37410, TailE: -4.70487, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 650.45943, GGReal: -194.06548, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.53183, TailE: -4.73152, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -732.14027, GGReal: 22.79511, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.47954, TailE: -4.75818, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -553.83269, GGReal: -573.95428, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.78294, TailE: -4.78484, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -317.77046, GGReal: -122.96566, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.39521, TailE: -4.81149, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.21303, GGReal: -127.50057, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.70614, TailE: -4.83815, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -889.34415, GGReal: -304.53393, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 43.85569, TailE: -4.86481, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -755.78273, GGReal: -236.46325, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 31.72030, TailE: -4.89146, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -412.35478, GGReal: -108.49092, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.98141, TailE: -4.91812, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -543.87575, GGReal: -105.04012, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.55883, TailE: -4.94478, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -524.27315, GGReal: 22.91641, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.31503, TailE: -4.97143, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -400.13645, GGReal: -269.16004, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.39520, TailE: -4.99809, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1115.05888, GGReal: -69.73624, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 34.94709, TailE: -5.02475, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 23.92934, GGReal: -365.85474, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.14777, TailE: -5.05140, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.83020, GGReal: -140.02357, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.17084, TailE: -5.07806, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -102.88619, GGReal: 26.41622, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.05766, TailE: -5.10472, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -343.72356, GGReal: 86.35541, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -28.60607, TailE: -5.13137, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -512.06047, GGReal: -416.24418, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.79110, TailE: -5.15803, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -378.69779, GGReal: 120.92489, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.17712, TailE: -5.18468, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -319.57577, GGReal: -99.28190, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.30145, TailE: -5.21134, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -439.71962, GGReal: -308.95884, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.62293, TailE: -5.23800, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -389.73067, GGReal: -119.42981, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.37933, TailE: -5.26465, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -320.99279, GGReal: -9.64338, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.65978, TailE: -5.29131, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -152.06231, GGReal: -19.75435, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.61421, TailE: -5.31797, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -370.79531, GGReal: 206.63141, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.85871, TailE: -5.34462, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -431.38957, GGReal: -164.29126, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.65481, TailE: -5.37128, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -684.59349, GGReal: 157.17643, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.57813, TailE: -5.39794, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -326.77862, GGReal: -286.29985, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.74882, TailE: -5.42459, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -881.63247, GGReal: 51.45754, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.36770, TailE: -5.45125, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -213.50006, GGReal: 41.29057, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.91462, TailE: -5.47791, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.19336, GGReal: -360.51176, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.11416, TailE: -5.50456, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -407.70076, GGReal: -9.11618, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.12069, TailE: -5.53122, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -384.57645, GGReal: 54.66182, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.03094, TailE: -5.55788, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1148.73377, GGReal: -647.42861, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.84561, TailE: -5.58453, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -543.85020, GGReal: -184.98790, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.26709, TailE: -5.61119, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -98.54973, GGReal: -24.39966, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.95452, TailE: -5.63784, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -308.94329, GGReal: -167.25585, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.97911, TailE: -5.66450, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -489.52984, GGReal: -802.09050, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.87923, TailE: -5.69116, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -632.32864, GGReal: -307.47266, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.83141, TailE: -5.71781, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -341.90397, GGReal: -276.68541, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.85622, TailE: -5.74447, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -197.18511, GGReal: -174.40271, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -47.86386, TailE: -5.77113, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -915.14849, GGReal: -297.37157, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -24.16973, TailE: -5.79778, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -206.64741, GGReal: -102.77910, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.15130, TailE: -5.82444, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -238.53262, GGReal: 13.69090, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.93034, TailE: -5.85110, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -246.67170, GGReal: -167.46537, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.09827, TailE: -5.87775, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -361.45892, GGReal: -11.01040, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.26069, TailE: -5.90441, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -412.96951, GGReal: -361.39100, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.85145, TailE: -5.93107, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -273.41378, GGReal: -639.76186, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.08639, TailE: -5.95772, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -309.75014, GGReal: -173.94902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.44593, TailE: -5.98438, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -490.05304, GGReal: -173.83111, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.48188, TailE: -6.01104, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -437.43551, GGReal: 37.65653, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.23446, TailE: -6.03769, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -466.40444, GGReal: -91.67158, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.34612, TailE: -6.06435, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -502.89036, GGReal: 63.17549, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.65388, TailE: -6.09100, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -433.66550, GGReal: -284.80907, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.60981, TailE: -6.11766, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -207.12317, GGReal: -299.19379, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.06062, TailE: -6.14432, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -372.53328, GGReal: -167.42414, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.82597, TailE: -6.17097, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -682.56233, GGReal: -321.03308, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 24.69705, TailE: -6.19763, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -518.86443, GGReal: -204.99205, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 32.05902, TailE: -6.22429, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -293.86162, GGReal: -303.44552, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.83191, TailE: -6.25094, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -629.24420, GGReal: 49.37686, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 33.16779, TailE: -6.27760, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -372.15217, GGReal: -425.29510, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.27641, TailE: -6.30426, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -620.33220, GGReal: -166.44777, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.39192, TailE: -6.33091, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -627.43252, GGReal: -66.10717, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.60193, TailE: -6.35757, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -119.09049, GGReal: 26.11292, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.21178, TailE: -6.38423, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -144.83954, GGReal: -24.91957, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.69794, TailE: -6.41088, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -246.28595, GGReal: 48.26967, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.20874, TailE: -6.43754, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1026.15976, GGReal: -297.10506, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 30.35426, TailE: -6.46420, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -653.86057, GGReal: -116.65922, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.20825, TailE: -6.49085, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -464.11329, GGReal: -77.69745, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.98409, TailE: -6.51751, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -97.13121, GGReal: 2.62043, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.28952, TailE: -6.54416, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -366.44545, GGReal: -170.67417, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.91340, TailE: -6.57082, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -429.62035, GGReal: 25.63006, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.99199, TailE: -6.59748, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -342.54546, GGReal: -10.46889, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.21016, TailE: -6.62413, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -407.48066, GGReal: -174.61310, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.43183, TailE: -6.65079, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -998.72748, GGReal: -297.49375, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.22915, TailE: -6.67745, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -586.48736, GGReal: -108.93149, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -41.94990, TailE: -6.70410, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -928.31540, GGReal: -97.28734, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 29.62660, TailE: -6.73076, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -83.66025, GGReal: -25.28717, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.50010, TailE: -6.75742, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -537.61781, GGReal: -174.24478, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.65571, TailE: -6.78407, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.46306, GGReal: -215.99485, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.15719, TailE: -6.81073, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -479.46981, GGReal: -89.44859, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.39806, TailE: -6.83739, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -703.51539, GGReal: -281.88517, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.54580, TailE: -6.86404, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -537.03565, GGReal: -100.84328, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.11643, TailE: -6.89070, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -689.18336, GGReal: -34.23358, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.95593, TailE: -6.91736, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -777.45393, GGReal: -245.67210, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.93855, TailE: -6.94401, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -601.22682, GGReal: -214.47698, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.14741, TailE: -6.97067, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -227.09733, GGReal: -668.74303, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 27.11446, TailE: -6.99733, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -711.96535, GGReal: -220.89989, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.90659, TailE: -7.02398, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -400.07531, GGReal: -44.97793, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.68199, TailE: -7.05064, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -535.56216, GGReal: -122.52109, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.01014, TailE: -7.07729, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -468.16089, GGReal: 33.82751, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.11671, TailE: -7.10395, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -574.44638, GGReal: 48.04141, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.01836, TailE: -7.13061, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -567.55259, GGReal: -253.63950, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.95573, TailE: -7.15726, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -468.62977, GGReal: 8.89965, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.32181, TailE: -7.18392, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -545.94287, GGReal: -249.15540, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -47.22147, TailE: -7.21058, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -259.81868, GGReal: -38.92147, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.69268, TailE: -7.23723, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3146.25046, GGReal: 903.64551, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 51.25678, TailE: -7.26389, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -837.05308, GGReal: 94.07246, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.83404, TailE: -7.29055, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -451.09111, GGReal: -122.94147, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.06009, TailE: -7.31720, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -903.71704, GGReal: -439.10689, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -24.10324, TailE: -7.34386, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -349.11932, GGReal: -102.96991, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.64070, TailE: -7.37052, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -528.62865, GGReal: -173.23284, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.02806, TailE: -7.39717, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -608.41913, GGReal: -208.34846, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.02192, TailE: -7.42383, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -792.69565, GGReal: 68.10968, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.29647, TailE: -7.45049, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -398.72051, GGReal: -87.55911, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.90792, TailE: -7.47714, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -908.96054, GGReal: 212.79810, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.38469, TailE: -7.50380, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -723.69308, GGReal: -3.91137, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -28.43380, TailE: -7.53045, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -170.58378, GGReal: -420.33942, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 28.24902, TailE: -7.55711, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -721.03428, GGReal: -23.41194, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.11391, TailE: -7.58377, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -623.56307, GGReal: -168.29121, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.96677, TailE: -7.61042, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -572.81601, GGReal: -85.23940, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.76502, TailE: -7.63708, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -418.75154, GGReal: -88.09180, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -44.95763, TailE: -7.66374, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -536.40171, GGReal: -255.02599, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.97255, TailE: -7.69039, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -669.99899, GGReal: -55.88624, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.07722, TailE: -7.71705, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -575.95193, GGReal: -239.37432, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.15614, TailE: -7.74371, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -961.24249, GGReal: -297.74367, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.26277, TailE: -7.77036, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -942.84445, GGReal: -137.92324, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.79472, TailE: -7.79702, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -724.06182, GGReal: -256.18248, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.12460, TailE: -7.82368, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -366.81368, GGReal: -60.69785, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.53948, TailE: -7.85033, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -890.59413, GGReal: -157.55746, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.47278, TailE: -7.87699, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -819.68727, GGReal: -401.32047, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 24.93775, TailE: -7.90365, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -669.55449, GGReal: -348.02413, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.41792, TailE: -7.93030, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -624.11779, GGReal: -66.49101, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -29.92373, TailE: -7.95696, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -713.74621, GGReal: -192.96709, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.18628, TailE: -7.98361, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -604.80463, GGReal: -104.84536, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.46918, TailE: -8.01027, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -585.95065, GGReal: -158.89511, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -48.84545, TailE: -8.03693, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -445.53771, GGReal: -76.87771, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.87290, TailE: -8.06358, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -74.90215, GGReal: -497.73592, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.50304, TailE: -8.09024, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.52512, GGReal: 49.38231, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.06181, TailE: -8.11690, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -759.44980, GGReal: -66.48619, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.69392, TailE: -8.14355, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -371.84715, GGReal: 95.55885, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.75403, TailE: -8.17021, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -662.49113, GGReal: 93.07881, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.14926, TailE: -8.19687, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.48874, GGReal: -17.94042, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.36877, TailE: -8.22352, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -577.37458, GGReal: -76.48248, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.72078, TailE: -8.25018, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -676.93368, GGReal: 64.22514, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.10385, TailE: -8.27684, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -313.11649, GGReal: -330.79254, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.90309, TailE: -8.30349, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -299.48137, GGReal: -63.75321, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.09665, TailE: -8.33015, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -514.91277, GGReal: -101.48360, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.47643, TailE: -8.35681, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -255.51697, GGReal: -40.65502, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.41937, TailE: -8.38346, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -623.33070, GGReal: -238.61876, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.71198, TailE: -8.41012, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -641.43004, GGReal: -282.85308, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.84154, TailE: -8.43677, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -764.67970, GGReal: -12.05606, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.43687, TailE: -8.46343, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -435.15250, GGReal: -385.61487, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.91951, TailE: -8.49009, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -198.17411, GGReal: -149.44957, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.54182, TailE: -8.51674, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -790.21893, GGReal: -10.57618, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.91926, TailE: -8.54340, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -240.09791, GGReal: 51.60723, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.04343, TailE: -8.57006, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -637.85249, GGReal: -247.48109, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.28279, TailE: -8.59671, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -576.95054, GGReal: -162.09840, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.70731, TailE: -8.62337, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -253.91330, GGReal: -298.47590, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.62673, TailE: -8.65003, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -966.40765, GGReal: -108.45311, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.57891, TailE: -8.67668, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -386.48276, GGReal: -30.09511, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.30699, TailE: -8.70334, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -869.35964, GGReal: -237.00757, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.53394, TailE: -8.73000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1063.07954, GGReal: 452.33625, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.16704, TailE: -8.75665, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -575.02538, GGReal: -242.99671, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.29130, TailE: -8.78331, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -622.72764, GGReal: -61.34548, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.91529, TailE: -8.80997, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 140.43374, GGReal: -236.47396, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.35842, TailE: -8.83662, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1022.38321, GGReal: -31.06147, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -27.04328, TailE: -8.86328, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -426.31797, GGReal: 55.97080, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.49800, TailE: -8.88993, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1283.42108, GGReal: -92.96262, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.79726, TailE: -8.91659, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -823.13830, GGReal: -279.92279, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -50.71899, TailE: -8.94325, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -425.97131, GGReal: 282.90804, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.67086, TailE: -8.96990, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -531.27344, GGReal: -458.65836, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.45309, TailE: -8.99656, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -72.93002, GGReal: -240.73592, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.13437, TailE: -9.02322, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -679.15998, GGReal: 126.44435, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.39242, TailE: -9.04987, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -538.09441, GGReal: -99.23546, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -45.61330, TailE: -9.07653, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -551.37248, GGReal: -151.35895, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.14325, TailE: -9.10319, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -631.33224, GGReal: -256.68350, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.05067, TailE: -9.12984, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -472.83109, GGReal: -136.13856, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -54.38516, TailE: -9.15650, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -885.27599, GGReal: -69.43271, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.67546, TailE: -9.18316, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -709.31595, GGReal: -122.48993, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.92920, TailE: -9.20981, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -626.87786, GGReal: 228.65571, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.86274, TailE: -9.23647, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -697.58143, GGReal: -472.80340, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.98123, TailE: -9.26313, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -534.58912, GGReal: 69.79852, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -47.05664, TailE: -9.28978, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -468.91009, GGReal: 4.58921, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.17922, TailE: -9.31644, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -705.74842, GGReal: -51.15545, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.50011, TailE: -9.34309, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1590.08565, GGReal: -110.54949, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.95638, TailE: -9.36975, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -644.40330, GGReal: -361.85167, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.38225, TailE: -9.39641, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -935.39304, GGReal: 93.70264, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.48087, TailE: -9.42306, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -832.86075, GGReal: 262.47477, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.86112, TailE: -9.44972, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -489.45631, GGReal: -508.54429, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.13819, TailE: -9.47638, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -503.89144, GGReal: -802.90126, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 34.06568, TailE: -9.50303, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -648.14792, GGReal: -272.91812, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.35086, TailE: -9.52969, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -439.02329, GGReal: -136.24187, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.20282, TailE: -9.55635, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -496.11810, GGReal: -183.74621, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.66437, TailE: -9.58300, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -303.81687, GGReal: -413.87389, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.16042, TailE: -9.60966, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -767.51776, GGReal: -374.53800, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.13110, TailE: -9.63632, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 462.64838, GGReal: -721.18327, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.93988, TailE: -9.66297, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 150.03457, GGReal: -560.94762, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.21868, TailE: -9.68963, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -594.03696, GGReal: -271.43816, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.73581, TailE: -9.71629, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -993.90514, GGReal: -792.12659, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.95296, TailE: -9.74294, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -655.11326, GGReal: -35.49194, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.11923, TailE: -9.76960, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 81.76350, GGReal: -233.92675, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.18442, TailE: -9.79626, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -908.53587, GGReal: 64.98026, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.26506, TailE: -9.82291, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1028.79959, GGReal: -27.06749, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.60641, TailE: -9.84957, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -900.99375, GGReal: 293.78621, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.18357, TailE: -9.87622, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -228.53390, GGReal: 2.99340, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.75819, TailE: -9.90288, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 133.62892, GGReal: 411.83996, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.89954, TailE: -9.92954, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -551.97844, GGReal: -155.89790, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 14.48255, TailE: -9.95619, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1055.48848, GGReal: 43.55912, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.18505, TailE: -9.98285, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -755.53991, GGReal: -475.04423, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.05166, TailE: -10.00951, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -845.85203, GGReal: -334.04311, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.35109, TailE: -10.03616, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -799.43847, GGReal: -380.82558, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.58318, TailE: -10.06282, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -530.74813, GGReal: 335.06468, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 27.57153, TailE: -10.08948, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -587.06458, GGReal: -258.14176, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.85402, TailE: -10.11613, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -963.46587, GGReal: -445.81533, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.06625, TailE: -10.14279, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -575.08770, GGReal: -228.42635, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.24837, TailE: -10.16945, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -923.02107, GGReal: -3.38438, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.99442, TailE: -10.19610, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -315.94641, GGReal: -198.48591, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.80466, TailE: -10.22276, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -676.89000, GGReal: 256.01743, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 46.07015, TailE: -10.24942, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -657.36486, GGReal: -326.50100, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.70726, TailE: -10.27607, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -684.18642, GGReal: -226.06951, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.63361, TailE: -10.30273, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -572.61607, GGReal: -22.12926, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.99304, TailE: -10.32938, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -749.95392, GGReal: -15.70572, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.79705, TailE: -10.35604, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -88.80752, GGReal: -276.50724, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.83049, TailE: -10.38270, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1023.63411, GGReal: 107.38828, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.65227, TailE: -10.40935, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1273.51019, GGReal: -284.06433, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.82122, TailE: -10.43601, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -960.96419, GGReal: -70.64772, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.80143, TailE: -10.46267, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1189.76018, GGReal: -64.67567, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.00203, TailE: -10.48932, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -576.91357, GGReal: -4.40391, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.90184, TailE: -10.51598, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -436.28188, GGReal: 194.99800, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.92933, TailE: -10.54264, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -411.82919, GGReal: 32.27852, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.74075, TailE: -10.56929, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -180.78478, GGReal: -276.95046, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.88563, TailE: -10.59595, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -650.78800, GGReal: -55.67904, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.70250, TailE: -10.62261, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -573.82228, GGReal: 170.59208, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.02783, TailE: -10.64926, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -816.65599, GGReal: -37.30197, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.91992, TailE: -10.67592, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -798.05154, GGReal: -1.16260, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.48313, TailE: -10.70258, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -571.75858, GGReal: -485.58223, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.13943, TailE: -10.72923, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -911.65271, GGReal: -189.26748, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.32398, TailE: -10.75589, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -886.50469, GGReal: -258.72919, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.91579, TailE: -10.78254, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -497.79941, GGReal: -244.84413, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.40269, TailE: -10.80920, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1433.64137, GGReal: -23.78111, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.95138, TailE: -10.83586, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -494.68301, GGReal: -375.27972, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.07768, TailE: -10.86251, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -177.38902, GGReal: 66.29199, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -33.10479, TailE: -10.88917, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -576.27291, GGReal: -74.15636, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.89773, TailE: -10.91583, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -562.52005, GGReal: 41.54974, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.79434, TailE: -10.94248, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -868.88698, GGReal: -199.56392, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -48.88548, TailE: -10.96914, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -988.10726, GGReal: -156.86980, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.50314, TailE: -10.99580, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -922.35614, GGReal: 71.73724, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 37.79380, TailE: -11.02245, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -796.81329, GGReal: -127.51523, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.08846, TailE: -11.04911, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -852.59771, GGReal: 157.57027, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.32942, TailE: -11.07577, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -956.86724, GGReal: -204.59930, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.69854, TailE: -11.10242, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -425.12704, GGReal: -7.79856, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.46009, TailE: -11.12908, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3614.08506, GGReal: -337.44888, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 40.52357, TailE: -11.15574, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -887.84208, GGReal: 96.81669, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.82466, TailE: -11.18239, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -190.24487, GGReal: -243.07711, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.70036, TailE: -11.20905, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1176.96228, GGReal: 443.11367, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.89766, TailE: -11.23570, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -690.74150, GGReal: 133.19485, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -33.43751, TailE: -11.26236, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -996.93926, GGReal: -227.64260, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.86316, TailE: -11.28902, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 567.72964, GGReal: -593.56273, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.71990, TailE: -11.31567, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -992.99820, GGReal: 35.66062, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.26951, TailE: -11.34233, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -822.71022, GGReal: -79.71581, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.90793, TailE: -11.36899, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2175.98989, GGReal: 117.09832, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.14175, TailE: -11.39564, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1137.66436, GGReal: -334.52768, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.24660, TailE: -11.42230, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -733.31931, GGReal: -430.44849, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.37010, TailE: -11.44896, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1127.24108, GGReal: -356.07050, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.55888, TailE: -11.47561, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -297.31016, GGReal: -381.98448, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.64562, TailE: -11.50227, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -751.56714, GGReal: -243.36489, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -35.32191, TailE: -11.52893, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 441.75537, GGReal: -234.17819, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.71816, TailE: -11.55558, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -882.05937, GGReal: -205.22426, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -39.03739, TailE: -11.58224, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -863.24292, GGReal: -274.54135, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -59.59629, TailE: -11.60890, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1450.05071, GGReal: -10.57891, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.49549, TailE: -11.63555, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -266.01903, GGReal: 39.40899, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.27103, TailE: -11.66221, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -697.33369, GGReal: 113.20325, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -24.87431, TailE: -11.68886, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.10193, GGReal: -32.92905, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -44.26597, TailE: -11.71552, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -335.08388, GGReal: -758.05924, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.59796, TailE: -11.74218, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -728.19369, GGReal: -196.20564, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.96405, TailE: -11.76883, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -483.61834, GGReal: -306.70554, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.48496, TailE: -11.79549, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1142.39539, GGReal: -25.16902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.11119, TailE: -11.82215, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -855.28304, GGReal: -224.90480, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.28221, TailE: -11.84880, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -807.64705, GGReal: -30.98912, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -27.71437, TailE: -11.87546, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -792.71660, GGReal: -347.55452, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -30.99230, TailE: -11.90212, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1140.64094, GGReal: -224.50172, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.55719, TailE: -11.92877, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -734.37782, GGReal: -329.55311, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -29.09554, TailE: -11.95543, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1104.18284, GGReal: -177.75656, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.09534, TailE: -11.98209, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -982.13794, GGReal: -394.18111, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.90548, TailE: -12.00874, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -924.60176, GGReal: -134.74797, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.40798, TailE: -12.03540, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -741.47976, GGReal: 255.85083, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.47697, TailE: -12.06206, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1084.40626, GGReal: 7.55345, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.42153, TailE: -12.08871, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -732.10268, GGReal: -146.80107, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.77991, TailE: -12.11537, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1026.14398, GGReal: -441.89902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -27.57294, TailE: -12.14202, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -870.77659, GGReal: -87.08402, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -39.57303, TailE: -12.16868, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1130.14558, GGReal: -57.63116, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.38853, TailE: -12.19534, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -769.74995, GGReal: -265.88127, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -29.74378, TailE: -12.22199, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -706.48013, GGReal: -656.38435, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.13749, TailE: -12.24865, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -661.34699, GGReal: -124.52193, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.20888, TailE: -12.27531, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -693.66246, GGReal: -221.08144, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.67805, TailE: -12.30196, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -763.04737, GGReal: -70.93092, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.59144, TailE: -12.32862, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -982.81323, GGReal: -198.93660, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 37.28459, TailE: -12.35528, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1153.27922, GGReal: 205.59587, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.16378, TailE: -12.38193, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -290.98713, GGReal: -244.16987, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.23136, TailE: -12.40859, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1146.99641, GGReal: -485.81884, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.34851, TailE: -12.43525, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -846.93907, GGReal: -397.88224, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.54693, TailE: -12.46190, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1036.22852, GGReal: 119.46382, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.99875, TailE: -12.48856, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1359.40733, GGReal: 37.97521, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.60646, TailE: -12.51522, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1094.81628, GGReal: 148.99659, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.67190, TailE: -12.54187, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -675.97668, GGReal: -269.09032, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.68404, TailE: -12.56853, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1046.29475, GGReal: -509.95951, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.37651, TailE: -12.59519, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 442.63020, GGReal: -183.40477, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.51952, TailE: -12.62184, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -677.18262, GGReal: -15.35611, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.59505, TailE: -12.64850, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1125.93310, GGReal: 36.85073, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -50.37015, TailE: -12.67515, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -937.22052, GGReal: -217.89891, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.03642, TailE: -12.70181, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -870.21733, GGReal: -45.32581, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.41438, TailE: -12.72847, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1190.76972, GGReal: -282.43109, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.21372, TailE: -12.75512, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -410.67006, GGReal: -478.25305, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.48637, TailE: -12.78178, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -867.72463, GGReal: -124.74196, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.95438, TailE: -12.80844, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -691.34953, GGReal: -458.31374, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.98302, TailE: -12.83509, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1225.24542, GGReal: -249.74153, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.01168, TailE: -12.86175, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -727.66534, GGReal: -412.76580, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.09405, TailE: -12.88841, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 224.65130, GGReal: 1.69759, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.83935, TailE: -12.91506, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -843.21099, GGReal: -313.59863, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.83225, TailE: -12.94172, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 477.87260, GGReal: 1026.38869, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.02527, TailE: -12.96838, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -538.30299, GGReal: 105.85036, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.72153, TailE: -12.99503, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -297.75802, GGReal: -64.38844, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.94394, TailE: -13.02169, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1186.93855, GGReal: -453.26839, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.16222, TailE: -13.04835, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -358.26852, GGReal: -831.86993, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.85181, TailE: -13.07500, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -872.35561, GGReal: -37.62952, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.90642, TailE: -13.10166, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -777.27205, GGReal: 37.69542, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -30.74076, TailE: -13.12831, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -662.40072, GGReal: -370.09106, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.76233, TailE: -13.15497, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1298.01975, GGReal: -351.61678, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.51298, TailE: -13.18163, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1102.93971, GGReal: -273.94198, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.11254, TailE: -13.20828, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1013.72981, GGReal: -30.68836, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -35.86799, TailE: -13.23494, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -929.48410, GGReal: -145.04360, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.87583, TailE: -13.26160, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -281.64803, GGReal: -136.42844, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.01630, TailE: -13.28825, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 10030.30542, GGReal: -779.23472, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.67642, TailE: -13.31491, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -954.89382, GGReal: -143.04956, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.82403, TailE: -13.34157, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -879.86804, GGReal: 135.52506, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.44997, TailE: -13.36822, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -768.39791, GGReal: 181.40541, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.40015, TailE: -13.39488, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 259.86787, GGReal: -228.91472, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.67500, TailE: -13.42154, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1369.26566, GGReal: 400.36893, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.60238, TailE: -13.44819, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1187.51693, GGReal: -389.56811, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.33880, TailE: -13.47485, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 7503.22776, GGReal: -156.94039, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.11625, TailE: -13.50151, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -212.59243, GGReal: -695.11875, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.03769, TailE: -13.52816, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1027.61744, GGReal: -22.23628, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.94789, TailE: -13.55482, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -942.88034, GGReal: 131.69621, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -44.32269, TailE: -13.58147, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1168.07237, GGReal: -147.79705, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.41549, TailE: -13.60813, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -858.27589, GGReal: 264.81420, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.54858, TailE: -13.63479, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 25.59350, GGReal: 441.41923, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.00152, TailE: -13.66144, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1169.73517, GGReal: 129.28438, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.91386, TailE: -13.68810, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1539.86169, GGReal: -695.52602, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.07980, TailE: -13.71476, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -952.58630, GGReal: -14.79262, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.71521, TailE: -13.74141, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1155.88268, GGReal: 310.08646, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.51768, TailE: -13.76807, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -979.81415, GGReal: 0.25663, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.29205, TailE: -13.79473, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1115.69743, GGReal: -67.42029, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.32829, TailE: -13.82138, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1169.04382, GGReal: -207.05903, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.47088, TailE: -13.84804, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -854.80649, GGReal: -144.55393, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.40030, TailE: -13.87470, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -293.28239, GGReal: -303.51294, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.39347, TailE: -13.90135, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -471.06738, GGReal: -402.09531, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 27.56317, TailE: -13.92801, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -979.97603, GGReal: -365.38836, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.87623, TailE: -13.95467, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1083.35751, GGReal: -438.25385, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.10370, TailE: -13.98132, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -884.23794, GGReal: -294.68303, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -40.24070, TailE: -14.00798, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -789.90097, GGReal: -811.96611, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.12308, TailE: -14.03463, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -749.82850, GGReal: -250.89192, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.93927, TailE: -14.06129, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1569.44762, GGReal: -680.75863, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.96628, TailE: -14.08795, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -664.98257, GGReal: -32.93148, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -38.09999, TailE: -14.11460, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -520.76890, GGReal: -251.16856, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.26809, TailE: -14.14126, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 27608.32792, GGReal: -1016.56044, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.28855, TailE: -14.16792, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -943.96255, GGReal: 191.63490, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.81142, TailE: -14.19457, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -458.58436, GGReal: -336.50236, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.73704, TailE: -14.22123, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -733.41199, GGReal: -26.55040, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.81902, TailE: -14.24789, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1067.93924, GGReal: 58.59588, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -43.32957, TailE: -14.27454, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -372.35283, GGReal: -282.96958, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -45.97602, TailE: -14.30120, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1209.32898, GGReal: 425.30564, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.25121, TailE: -14.32786, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1394.39845, GGReal: -357.05793, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 29.51659, TailE: -14.35451, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 29304.64032, GGReal: -93.58051, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.42851, TailE: -14.38117, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 7841.32881, GGReal: -557.76465, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.10191, TailE: -14.40783, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -595.94084, GGReal: -200.42510, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.22072, TailE: -14.43448, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -668.60097, GGReal: 212.49135, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -30.22223, TailE: -14.46114, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3679.60412, GGReal: 121.32117, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 29.68211, TailE: -14.48779, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1078.51299, GGReal: -574.76175, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -33.19164, TailE: -14.51445, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1357.27442, GGReal: -92.91821, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.02982, TailE: -14.54111, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4415.54008, GGReal: -991.52947, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.00449, TailE: -14.56776, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1180.24985, GGReal: -116.07627, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.99029, TailE: -14.59442, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -754.17025, GGReal: -91.38285, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.26806, TailE: -14.62108, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -781.59459, GGReal: -253.07800, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.74094, TailE: -14.64773, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -94.06442, GGReal: -295.26919, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.02835, TailE: -14.67439, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -882.10563, GGReal: -87.03683, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.78154, TailE: -14.70105, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1175.15984, GGReal: -113.00838, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.88210, TailE: -14.72770, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -724.86679, GGReal: 31.22683, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.21436, TailE: -14.75436, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -813.52855, GGReal: -557.34638, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.23372, TailE: -14.78102, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1967.02292, GGReal: -248.82823, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.14943, TailE: -14.80767, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -761.68212, GGReal: -23.24731, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.78818, TailE: -14.83433, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4016.34811, GGReal: 989.59172, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 46.15180, TailE: -14.86099, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -966.91455, GGReal: -180.48790, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.47991, TailE: -14.88764, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 10472.36759, GGReal: 705.90469, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.70293, TailE: -14.91430, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1172.62347, GGReal: 310.58574, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.95030, TailE: -14.94095, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3453.32939, GGReal: 1234.81764, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.65858, TailE: -14.96761, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -665.50456, GGReal: 69.87578, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.47720, TailE: -14.99427, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 24676.05951, GGReal: -34.72540, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.66406, TailE: -15.02092, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1148.98495, GGReal: -327.59628, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.14061, TailE: -15.04758, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1048.67293, GGReal: 63.17122, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -30.18148, TailE: -15.07424, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1511.84607, GGReal: 18.19854, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.64094, TailE: -15.10089, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -406.94298, GGReal: -423.79440, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.24353, TailE: -15.12755, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -747.15177, GGReal: 160.24455, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -41.04213, TailE: -15.15421, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -745.76156, GGReal: -342.20073, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.73818, TailE: -15.18086, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 17032.62409, GGReal: 250.88699, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.64299, TailE: -15.20752, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -98.27971, GGReal: -590.76720, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -43.09226, TailE: -15.23418, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2187.02300, GGReal: 874.06961, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.63077, TailE: -15.26083, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 205.23925, GGReal: -1097.90061, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -41.31703, TailE: -15.28749, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -918.88320, GGReal: -182.25624, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -61.43719, TailE: -15.31415, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -397.65365, GGReal: -528.71480, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.16027, TailE: -15.34080, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1258.28150, GGReal: 466.63352, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 35.19863, TailE: -15.36746, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -864.96287, GGReal: -514.03646, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.04087, TailE: -15.39412, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -679.30251, GGReal: -460.34337, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.91295, TailE: -15.42077, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1066.49771, GGReal: 196.85638, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.77472, TailE: -15.44743, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1269.97928, GGReal: 75.13220, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.09512, TailE: -15.47408, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -923.46809, GGReal: 251.03509, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.42650, TailE: -15.50074, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 19206.37612, GGReal: -425.17752, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.16056, TailE: -15.52740, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1045.69289, GGReal: -72.37489, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.22003, TailE: -15.55405, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1124.40331, GGReal: -80.64840, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.03168, TailE: -15.58071, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -983.73678, GGReal: -205.40207, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.85470, TailE: -15.60737, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 137.43090, GGReal: 271.83907, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.63630, TailE: -15.63402, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -882.28947, GGReal: -19.59145, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -58.59652, TailE: -15.66068, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1475.65880, GGReal: -822.95369, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.23136, TailE: -15.68734, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4977.07890, GGReal: -297.12349, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.11058, TailE: -15.71399, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -789.04276, GGReal: -334.54260, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.50317, TailE: -15.74065, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1356.85662, GGReal: 366.19863, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.95283, TailE: -15.76731, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1405.36919, GGReal: -222.94727, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.57161, TailE: -15.79396, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -657.67307, GGReal: 76.72491, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 42.43595, TailE: -15.82062, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -656.95114, GGReal: -604.81189, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.71951, TailE: -15.84728, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4174.97960, GGReal: 402.39992, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.46248, TailE: -15.87393, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1115.71777, GGReal: -77.63214, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.84905, TailE: -15.90059, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1199.10309, GGReal: -448.31422, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.02747, TailE: -15.92724, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1208.90874, GGReal: -233.30904, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.25103, TailE: -15.95390, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1071.56639, GGReal: 306.50467, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.54860, TailE: -15.98056, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1301.25378, GGReal: -464.45247, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -49.53513, TailE: -16.00721, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 692.18636, GGReal: -315.05803, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.70744, TailE: -16.03387, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -887.48997, GGReal: 66.62305, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.30320, TailE: -16.06053, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1496.18429, GGReal: 443.59087, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.16690, TailE: -16.08718, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1057.68013, GGReal: -89.67892, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.02676, TailE: -16.11384, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 7585.90818, GGReal: -1323.24038, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.69997, TailE: -16.14050, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1099.66347, GGReal: -93.51924, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -49.86603, TailE: -16.16715, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1381.86994, GGReal: -169.38821, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.84309, TailE: -16.19381, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1069.13633, GGReal: 230.67781, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.78371, TailE: -16.22047, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1143.17124, GGReal: -401.77200, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -41.46541, TailE: -16.24712, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1168.00223, GGReal: -181.01450, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.40637, TailE: -16.27378, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1111.05904, GGReal: 343.85337, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.95008, TailE: -16.30044, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 8680.71374, GGReal: -341.43572, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.48329, TailE: -16.32709, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2618.62667, GGReal: -91.20049, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.64692, TailE: -16.35375, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1033.05645, GGReal: 871.25787, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.06661, TailE: -16.38040, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 5457.30148, GGReal: -59.07033, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.07732, TailE: -16.40706, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1358.62634, GGReal: -258.90528, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.56581, TailE: -16.43372, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1049.97314, GGReal: 107.90565, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.52904, TailE: -16.46037, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -858.90338, GGReal: 316.56205, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.82940, TailE: -16.48703, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1244.08856, GGReal: 175.09341, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -35.44164, TailE: -16.51369, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1127.91599, GGReal: -87.61655, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.79742, TailE: -16.54034, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1660.67656, GGReal: 470.94853, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.89621, TailE: -16.56700, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -559.47451, GGReal: 204.87685, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -42.49574, TailE: -16.59366, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1453.18828, GGReal: 211.62614, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.11734, TailE: -16.62031, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1041.66575, GGReal: -981.60793, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.56845, TailE: -16.64697, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1368.97491, GGReal: -381.07364, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.80209, TailE: -16.67363, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1110.97141, GGReal: 311.36888, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.09189, TailE: -16.70028, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2177.68431, GGReal: -161.39590, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 27.77639, TailE: -16.72694, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 5434.20099, GGReal: -891.15792, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.88467, TailE: -16.75360, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1356.05278, GGReal: 89.87702, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -42.00158, TailE: -16.78025, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -101.36828, GGReal: -668.26196, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.40862, TailE: -16.80691, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1003.60755, GGReal: -207.20444, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.36632, TailE: -16.83356, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1360.81141, GGReal: -726.72315, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.10152, TailE: -16.86022, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3946.81396, GGReal: -257.45244, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.99998, TailE: -16.88688, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1607.30543, GGReal: -24.67497, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.24565, TailE: -16.91353, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -677.33295, GGReal: -717.00124, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.05533, TailE: -16.94019, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1045.18006, GGReal: -138.44929, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.58118, TailE: -16.96685, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1248.44529, GGReal: 256.60953, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.66676, TailE: -16.99350, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2609.74314, GGReal: 579.46508, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.27647, TailE: -17.02016, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1030.38645, GGReal: -115.54465, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.91788, TailE: -17.04682, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 375.01389, GGReal: -531.77814, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.50757, TailE: -17.07347, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1460.76617, GGReal: -411.49013, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.66234, TailE: -17.10013, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1354.81424, GGReal: 76.89130, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.00049, TailE: -17.12679, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 14.70883, GGReal: 310.27303, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.42355, TailE: -17.15344, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -930.79476, GGReal: -339.93658, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.58095, TailE: -17.18010, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -276.57180, GGReal: 417.68129, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.07761, TailE: -17.20676, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1338.85590, GGReal: 459.63328, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.72032, TailE: -17.23341, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 597.20801, GGReal: -829.11627, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.12986, TailE: -17.26007, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 33093.61061, GGReal: -460.72763, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.65274, TailE: -17.28672, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1152.90466, GGReal: 50.28551, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.69162, TailE: -17.31338, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -61990.06951, GGReal: -72826.33537, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3142.67711, TailE: -5631.18060, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +========================================== +====== Preparing Simulation box 1 ====== +========================================== +Processing 1, new framework +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 1, FrameworkName: Empty-Box +Reading Framework 1, UnitCells: 71.00 71.00 71.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Empty-Box.cif +Number of Unit Cells: 71.00 71.00 71.00 +Box size: +71.00000 0.00000 0.00000 +0.00000 71.00000 0.00000 +0.00000 0.00000 71.00000 +NumberOfPseudoAtoms size: 0 +Framework Component [1], Pseudo Atom [0], Name: C_co2, #: 1 +Framework Component [1], Pseudo Atom [1], Name: O_co2, #: 2 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +Using RASPA-2 way, need to specify the Precision of Ewald +tol: 3.33279, tol1: 3.23060 +ALpha is 0.20980, Prefactor: 138935.48350 +kmax: 16 16 16, ReciprocalCutOff: 282.24000 +------------------------------------------------------ +Writing Movies every 10 MC step(s) or cycle(s) +Printing Loadings and energies every 10 MC step(s) or cycle(s) +Saving Output to File! +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (CO2) -------------- +Adsorbate Component is rigid +O_co2, type: 1, Acharge = -0.35000 +C_co2, type: 0, Acharge = 0.70000 +O_co2, type: 1, Acharge = -0.35000 +Bonds not implemented. Break +Atom [0]: Type [1], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 -1.16000 +Atom [1]: Type [0], Name: C_co2, Mass: 12.000000, position: 0.00000 0.00000 0.00000 +Atom [2]: Type [1], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 1.16000 +Adsorbate Type[0], Name: C_co2, #: 1 +Adsorbate Type[1], Name: O_co2, #: 2 +current adsorbate mass is: 43.998800 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.24390 +Rotation Probability: 0.48780 +Special Rotation Probability: 0.48780 +Widom Probability: 0.48780 +Reinsertion Probability: 0.73171 +Identity Swap Probability: 0.73171 +CBCF Swap Probability: 0.73171 +Swap Probability: 0.73171 +Volume Probability: 0.83171 +Gibbs Swap Probability: 1.07561 +Gibbs Volume Probability: 1.07561 +Sum of Probabilities: 1.00000 +================================================== +Current processed 4 components +CREATE MOL: box 1, SystemComponents.NumberOfCreateMolecules size: 4, creating 251 molecules +-------------- END OF READING Component 0 (CO2) -------------- +Only one Framework Component, No moves assigned +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.00179, TailE: -0.00221, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.00240, TailE: -0.00663, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00917, TailE: -0.01104, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.01045, TailE: -0.01546, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.16693, GGReal: 0.00498, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.16281, TailE: -0.01988, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.05417, TailE: -0.02430, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.02095, TailE: -0.02872, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.63556, GGReal: -0.76844, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.23461, TailE: -0.03313, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.01177, TailE: -0.03755, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.02073, TailE: -0.04197, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.02275, TailE: -0.04639, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.38359, GGReal: -0.03936, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.49125, TailE: -0.05081, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.03919, GGReal: -0.04745, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.69130, TailE: -0.05522, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.20635, TailE: -0.05964, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.02421, TailE: -0.06406, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.01878, TailE: -0.06848, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.36223, GGReal: -0.03908, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.41158, TailE: -0.07290, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.16095, GGReal: -0.01024, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.39888, TailE: -0.07731, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.02943, TailE: -0.08173, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.59973, GGReal: 0.13674, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.49871, TailE: -0.08615, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.04833, GGReal: -0.01719, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.15047, TailE: -0.09057, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.27540, GGReal: -0.02910, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.75065, TailE: -0.09499, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.03275, GGReal: -0.00791, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.18475, TailE: -0.09940, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.06412, GGReal: 0.25212, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.68082, TailE: -0.10382, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.09465, TailE: -0.10824, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.02524, GGReal: 0.02808, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.09445, TailE: -0.11266, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.92437, GGReal: -3.75083, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.96496, TailE: -0.11708, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.12438, GGReal: 0.04849, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.02368, TailE: -0.12149, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.10056, TailE: -0.12591, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.78801, GGReal: 0.67434, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.70177, TailE: -0.13033, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.30987, GGReal: 0.01896, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.33170, TailE: -0.13475, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.00990, TailE: -0.13917, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.29584, GGReal: 0.23188, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.01199, TailE: -0.14358, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.99834, GGReal: 0.24083, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.59852, TailE: -0.14800, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.60403, GGReal: 0.02405, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.48352, TailE: -0.15242, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.38924, GGReal: 0.41233, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.87799, TailE: -0.15684, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.78943, GGReal: -0.27293, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.66935, TailE: -0.16126, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -13.85619, GGReal: 29.58940, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.75179, TailE: -0.16567, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.10157, GGReal: -0.00068, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.18775, TailE: -0.17009, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.18263, GGReal: 0.03545, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.06507, TailE: -0.17451, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.88472, GGReal: -2.58794, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.04678, TailE: -0.17893, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.38344, GGReal: -0.12377, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.28528, TailE: -0.18335, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.32359, GGReal: 0.76673, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.20438, TailE: -0.18776, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.29996, GGReal: 0.08295, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.98497, TailE: -0.19218, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.66916, GGReal: -1.40766, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.55471, TailE: -0.19660, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.22570, TailE: -0.20102, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.34582, GGReal: 0.05990, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.18541, TailE: -0.20544, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.07310, GGReal: 1.51474, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.44373, TailE: -0.20985, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.52960, GGReal: 0.02014, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.39090, TailE: -0.21427, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.88662, GGReal: 0.00752, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.48095, TailE: -0.21869, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.09358, GGReal: 0.02985, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.30316, TailE: -0.22311, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.50928, GGReal: -0.04864, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.27440, TailE: -0.22752, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -51.17797, GGReal: 34.85915, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.25795, TailE: -0.23194, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -65.67704, GGReal: 205.48431, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.40351, TailE: -0.23636, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.07988, GGReal: 0.01116, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.02168, TailE: -0.24078, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.22618, GGReal: 0.05525, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.39813, TailE: -0.24520, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -8.23599, GGReal: 10.87820, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.85846, TailE: -0.24961, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.08212, GGReal: -0.00029, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.08514, TailE: -0.25403, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.60800, GGReal: 1.75752, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.88152, TailE: -0.25845, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -268.68433, GGReal: -8.47671, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.17494, TailE: -0.26287, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -8.76054, GGReal: -2.54698, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.96989, TailE: -0.26729, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -17.87176, GGReal: -12.20869, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.87785, TailE: -0.27170, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -8.44786, GGReal: 2.76729, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.85488, TailE: -0.27612, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -258.23719, GGReal: -206.49959, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.43893, TailE: -0.28054, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.06419, GGReal: -1.68598, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.02562, TailE: -0.28496, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.75698, GGReal: 1.14512, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.05755, TailE: -0.28938, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.62800, GGReal: 0.01911, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.52422, TailE: -0.29379, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.20788, GGReal: 0.80674, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.21987, TailE: -0.29821, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.62675, GGReal: 6.50110, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.50958, TailE: -0.30263, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.45144, GGReal: 0.08982, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.05567, TailE: -0.30705, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.42711, GGReal: -4.38684, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.42794, TailE: -0.31147, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.70537, GGReal: 0.12909, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.46853, TailE: -0.31588, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.02232, GGReal: 0.01857, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.04549, TailE: -0.32030, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.72909, GGReal: 0.15048, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.16015, TailE: -0.32472, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.56324, GGReal: 0.02430, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.21976, TailE: -0.32914, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.97444, GGReal: 0.19016, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.74327, TailE: -0.33356, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.06833, GGReal: 0.31560, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.21473, TailE: -0.33797, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.36107, GGReal: -0.00128, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.26324, TailE: -0.34239, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -131.08399, GGReal: -16.92107, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.89352, TailE: -0.34681, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.75804, GGReal: -0.09392, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.58066, TailE: -0.35123, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.11550, GGReal: -0.10834, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.58093, TailE: -0.35565, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.96912, GGReal: 0.06448, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.85576, TailE: -0.36006, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.42167, GGReal: 0.05791, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.30363, TailE: -0.36448, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.89244, GGReal: 0.12370, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.96060, TailE: -0.36890, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.23361, GGReal: -6.84722, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.27652, TailE: -0.37332, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -6.03345, GGReal: -3.15369, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.90431, TailE: -0.37774, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -193.24163, GGReal: -10.28437, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.96493, TailE: -0.38215, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.72517, GGReal: 1.32603, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.50487, TailE: -0.38657, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.12144, GGReal: 0.63342, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.65371, TailE: -0.39099, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -126.94136, GGReal: 60.64957, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.77026, TailE: -0.39541, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -41.83816, GGReal: -24.41551, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.71702, TailE: -0.39983, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -66.14129, GGReal: 24.51567, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.31162, TailE: -0.40424, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -314.70687, GGReal: 78.09130, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.22333, TailE: -0.40866, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -225.21030, GGReal: -194.92535, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.40808, TailE: -0.41308, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.58715, GGReal: 0.08821, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.81608, TailE: -0.41750, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.41000, GGReal: 0.83285, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.58392, TailE: -0.42191, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.81379, GGReal: 12.06367, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.94296, TailE: -0.42633, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.76034, GGReal: 0.77391, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.81142, TailE: -0.43075, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.59910, GGReal: 0.59586, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.81193, TailE: -0.43517, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.97030, GGReal: 0.08146, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.44233, TailE: -0.43959, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -10.38463, GGReal: 2.41390, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.89904, TailE: -0.44400, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.70038, GGReal: -0.50081, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.71201, TailE: -0.44842, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.99566, GGReal: -0.65620, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.38052, TailE: -0.45284, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.73405, GGReal: 0.00126, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.86591, TailE: -0.45726, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -10.43231, GGReal: 5.74019, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.56516, TailE: -0.46168, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -10.72897, GGReal: -4.94885, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.35976, TailE: -0.46609, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.77676, GGReal: 0.97551, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.40235, TailE: -0.47051, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -100.83964, GGReal: -13.81202, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.70219, TailE: -0.47493, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.02813, GGReal: -0.62689, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.40235, TailE: -0.47935, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.94203, GGReal: -0.10989, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.95808, TailE: -0.48377, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -135.75884, GGReal: -97.39586, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.05328, TailE: -0.48818, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -151.73099, GGReal: -106.78886, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.37201, TailE: -0.49260, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -12.32094, GGReal: 3.51889, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.68152, TailE: -0.49702, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.36215, GGReal: 0.14767, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.31205, TailE: -0.50144, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.09249, GGReal: -0.05995, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.21008, TailE: -0.50586, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.40761, GGReal: 0.82082, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.64802, TailE: -0.51027, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.07131, GGReal: 1.67161, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.54316, TailE: -0.51469, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.68950, GGReal: 2.19789, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.03401, TailE: -0.51911, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.38283, GGReal: 0.10321, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.09642, TailE: -0.52353, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.43435, GGReal: -1.43345, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.34383, TailE: -0.52795, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.09425, GGReal: -2.44935, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.17553, TailE: -0.53236, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -313.74276, GGReal: 140.25314, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.18592, TailE: -0.53678, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.92132, GGReal: -0.03131, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.35408, TailE: -0.54120, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.28802, GGReal: 0.18949, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.18081, TailE: -0.54562, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -16.89832, GGReal: -7.90181, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.35938, TailE: -0.55004, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -167.61057, GGReal: -145.79062, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.22735, TailE: -0.55445, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.34039, GGReal: -0.20629, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.23581, TailE: -0.55887, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -6.63331, GGReal: -1.29076, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.19035, TailE: -0.56329, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.55936, GGReal: 4.69602, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.84897, TailE: -0.56771, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.79967, GGReal: 2.54108, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.55656, TailE: -0.57213, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.93236, GGReal: 0.82722, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.20396, TailE: -0.57654, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.66018, GGReal: -0.40391, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.05159, TailE: -0.58096, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.63602, GGReal: 9.75624, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.40627, TailE: -0.58538, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -65.58475, GGReal: -32.77777, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.59149, TailE: -0.58980, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -58.46939, GGReal: -0.68886, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.39022, TailE: -0.59422, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -13.87356, GGReal: 2.76349, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.69885, TailE: -0.59863, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.01372, GGReal: 1.16406, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.51911, TailE: -0.60305, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -336.48127, GGReal: 240.39886, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 14.82641, TailE: -0.60747, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.85004, GGReal: 1.12934, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.68014, TailE: -0.61189, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.16595, GGReal: -6.55269, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.37725, TailE: -0.61631, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -15.40593, GGReal: -3.04550, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.12534, TailE: -0.62072, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.26423, GGReal: -0.00294, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.09645, TailE: -0.62514, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.24701, GGReal: -10.98402, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.23634, TailE: -0.62956, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.96713, GGReal: 0.30461, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.56767, TailE: -0.63398, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -27.84970, GGReal: -16.64164, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.94716, TailE: -0.63839, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -208.76784, GGReal: -18.08119, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.76956, TailE: -0.64281, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.12658, GGReal: -1.27592, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.61267, TailE: -0.64723, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.70409, GGReal: -0.94044, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.93450, TailE: -0.65165, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.15107, GGReal: -351.61245, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.27807, TailE: -0.65607, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.37427, GGReal: -0.47467, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.85447, TailE: -0.66048, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -49.20827, GGReal: 21.85642, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.58079, TailE: -0.66490, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -8.87461, GGReal: -1.50607, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.19634, TailE: -0.66932, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -92.28232, GGReal: -1.86340, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.45622, TailE: -0.67374, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.54227, GGReal: 0.06242, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.88856, TailE: -0.67816, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.20362, GGReal: 15.31352, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.29217, TailE: -0.68257, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.57531, GGReal: 0.03040, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.23612, TailE: -0.68699, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 159.20711, GGReal: -324.72163, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.55194, TailE: -0.69141, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.20300, GGReal: 1.58930, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.51836, TailE: -0.69583, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.26470, GGReal: 0.50254, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.70407, TailE: -0.70025, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -46.97577, GGReal: -8.97107, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.63009, TailE: -0.70466, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -91.66195, GGReal: -78.54649, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.48527, TailE: -0.70908, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.41805, GGReal: 1.46646, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.37051, TailE: -0.71350, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.18093, GGReal: 0.15512, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.33424, TailE: -0.71792, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -430.83799, GGReal: 130.67075, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.21190, TailE: -0.72234, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.19072, GGReal: 5.51313, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.91567, TailE: -0.72675, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.48839, GGReal: -1.56039, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.20733, TailE: -0.73117, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -54.08391, GGReal: 19.63439, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.16408, TailE: -0.73559, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -22.50096, GGReal: -0.56122, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.06389, TailE: -0.74001, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -135.11008, GGReal: -67.40922, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.03409, TailE: -0.74443, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -82.50140, GGReal: -71.47824, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.78217, TailE: -0.74884, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.35796, GGReal: -0.50831, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.80084, TailE: -0.75326, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -262.57417, GGReal: 101.64458, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.57612, TailE: -0.75768, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.21422, GGReal: 1.13185, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.43425, TailE: -0.76210, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -52.36243, GGReal: -42.58412, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.89181, TailE: -0.76652, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -105.20937, GGReal: 258.71676, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.47078, TailE: -0.77093, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -145.96579, GGReal: 1.09036, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.39560, TailE: -0.77535, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.32491, GGReal: -7.27155, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.72935, TailE: -0.77977, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -610.78974, GGReal: -269.93433, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.39013, TailE: -0.78419, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -36.12831, GGReal: -8.93923, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.17379, TailE: -0.78861, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.57268, GGReal: 244.42086, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 31.07060, TailE: -0.79302, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -15.86526, GGReal: -10.44830, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.93994, TailE: -0.79744, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -797.68620, GGReal: 156.13920, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.16047, TailE: -0.80186, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -230.52158, GGReal: -176.75152, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.98497, TailE: -0.80628, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -140.09735, GGReal: 89.92054, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.40373, TailE: -0.81070, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -190.66704, GGReal: 10.78589, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.47492, TailE: -0.81511, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.95793, GGReal: 0.16515, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.99632, TailE: -0.81953, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.83507, GGReal: -0.10560, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.24390, TailE: -0.82395, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -21.97320, GGReal: 5.80894, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.15657, TailE: -0.82837, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -104.04258, GGReal: -26.88338, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.69467, TailE: -0.83278, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -204.06753, GGReal: -217.75788, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.78594, TailE: -0.83720, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -29.02683, GGReal: 3.09257, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.23735, TailE: -0.84162, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.55969, GGReal: -0.40451, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.65464, TailE: -0.84604, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -93.18543, GGReal: -59.54199, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.15292, TailE: -0.85046, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.13770, GGReal: 0.76164, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.20709, TailE: -0.85487, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -252.51294, GGReal: -109.55247, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.97935, TailE: -0.85929, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -198.11593, GGReal: -185.24113, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.89962, TailE: -0.86371, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -56.16614, GGReal: 44.32914, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.18152, TailE: -0.86813, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.58892, GGReal: -6.96155, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.96968, TailE: -0.87255, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.13859, GGReal: 4.53252, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.12266, TailE: -0.87696, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.38657, GGReal: 1.01241, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.03539, TailE: -0.88138, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -130.87609, GGReal: -103.15744, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.30501, TailE: -0.88580, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -206.47119, GGReal: -323.49925, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.83314, TailE: -0.89022, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -130.00882, GGReal: 11.12899, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.47694, TailE: -0.89464, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -55.98029, GGReal: 58.32902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.11590, TailE: -0.89905, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -90.75738, GGReal: -6.99056, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.40394, TailE: -0.90347, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -236.26130, GGReal: -178.00849, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.49590, TailE: -0.90789, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -249.96182, GGReal: -33.28113, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.44416, TailE: -0.91231, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -8.20615, GGReal: 8.10274, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.80933, TailE: -0.91673, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.22151, GGReal: -0.07242, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.31795, TailE: -0.92114, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -31.49891, GGReal: 19.65146, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.43594, TailE: -0.92556, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -164.51481, GGReal: -3.51687, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.79583, TailE: -0.92998, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -57.67388, GGReal: 0.81811, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.62551, TailE: -0.93440, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -173.33635, GGReal: -91.42736, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.59435, TailE: -0.93882, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.72696, GGReal: 0.23193, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.14417, TailE: -0.94323, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.83020, GGReal: 4.13949, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.49727, TailE: -0.94765, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -36.92372, GGReal: 6.15329, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.12653, TailE: -0.95207, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -10.45271, GGReal: 1.58034, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.43153, TailE: -0.95649, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.73899, GGReal: -0.77913, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.96026, TailE: -0.96091, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.68184, GGReal: -3.71523, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.08545, TailE: -0.96532, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -59.86013, GGReal: 0.51822, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.03035, TailE: -0.96974, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -40.02713, GGReal: -26.41180, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.59761, TailE: -0.97416, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -355.79099, GGReal: -108.82059, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.41820, TailE: -0.97858, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -16.34727, GGReal: 1.09328, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.55018, TailE: -0.98300, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -16.60052, GGReal: 6.63744, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.28603, TailE: -0.98741, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.55606, GGReal: -1.68983, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.50388, TailE: -0.99183, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.09034, GGReal: 4.14601, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.98681, TailE: -0.99625, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -10.60357, GGReal: 3.41527, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.46264, TailE: -1.00067, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -107.64591, GGReal: -59.59128, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.45858, TailE: -1.00509, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -265.22008, GGReal: -199.12218, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.88671, TailE: -1.00950, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -31.33793, GGReal: -11.71250, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.41776, TailE: -1.01392, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -247.55754, GGReal: -162.87292, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.86772, TailE: -1.01834, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -22.17998, GGReal: 6.70110, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.55788, TailE: -1.02276, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -67.87238, GGReal: -349.81303, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.03032, TailE: -1.02718, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -127.94346, GGReal: 129.70510, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.92223, TailE: -1.03159, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -22.22540, GGReal: 6.56793, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.86918, TailE: -1.03601, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -28.95387, GGReal: 18.69656, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.97749, TailE: -1.04043, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -200.98861, GGReal: -24.14714, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.44119, TailE: -1.04485, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -63.46375, GGReal: 25.41308, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.76585, TailE: -1.04926, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -6.43853, GGReal: 2.56597, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.59061, TailE: -1.05368, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -233.60775, GGReal: 59.27248, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.74163, TailE: -1.05810, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -18.93818, GGReal: -6.72417, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.22802, TailE: -1.06252, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -6.24251, GGReal: 6.11676, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.10166, TailE: -1.06694, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -72.59960, GGReal: 41.39964, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.21103, TailE: -1.07135, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -29.15403, GGReal: -4.80898, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.19330, TailE: -1.07577, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -252.79535, GGReal: -93.73241, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.89922, TailE: -1.08019, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -25.71152, GGReal: 8.04243, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.51794, TailE: -1.08461, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -304.27468, GGReal: -199.95672, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.47734, TailE: -1.08903, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -55.29161, GGReal: 16.88184, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.95549, TailE: -1.09344, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -95.02504, GGReal: 42.43768, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.16505, TailE: -1.09786, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -167.91538, GGReal: -66.68539, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.06724, TailE: -1.10228, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -295.47792, GGReal: -67.78281, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.79042, TailE: -1.10670, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -13510.42239, GGReal: -2626.02718, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 53.18351, TailE: -139.16786, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +============================================ +== END OF PREPARATION, SIMULATION STARTS! == +============================================ +CYCLE: 0, AccRatio: 0.46565, compare_to_target_ratio: 0.93130, MaxVolumeChange: 0.02328 +CYCLE: 500, AccRatio: 0.32074, compare_to_target_ratio: 0.64148, MaxVolumeChange: 0.01494 +CYCLE: 500, AccRatio: 0.90627, compare_to_target_ratio: 1.50000, MaxVolumeChange: 0.03750 +CYCLE: 1000, AccRatio: 0.44159, compare_to_target_ratio: 0.88318, MaxVolumeChange: 0.01319 +CYCLE: 1000, AccRatio: 0.93122, compare_to_target_ratio: 1.50000, MaxVolumeChange: 0.05625 +CYCLE: 1500, AccRatio: 0.49258, compare_to_target_ratio: 0.98517, MaxVolumeChange: 0.01299 +CYCLE: 1500, AccRatio: 0.86750, compare_to_target_ratio: 1.50000, MaxVolumeChange: 0.08438 +CYCLE: 2000, AccRatio: 0.49517, compare_to_target_ratio: 0.99035, MaxVolumeChange: 0.01287 +CYCLE: 2000, AccRatio: 0.81008, compare_to_target_ratio: 1.50000, MaxVolumeChange: 0.12656 +CYCLE: 2500, AccRatio: 0.50076, compare_to_target_ratio: 1.00152, MaxVolumeChange: 0.01289 +CYCLE: 2500, AccRatio: 0.67116, compare_to_target_ratio: 1.34232, MaxVolumeChange: 0.16989 +CYCLE: 3000, AccRatio: 0.50450, compare_to_target_ratio: 1.00899, MaxVolumeChange: 0.01300 +CYCLE: 3000, AccRatio: 0.55438, compare_to_target_ratio: 1.10877, MaxVolumeChange: 0.18837 +CYCLE: 3500, AccRatio: 0.50375, compare_to_target_ratio: 1.00750, MaxVolumeChange: 0.01310 +CYCLE: 3500, AccRatio: 0.48145, compare_to_target_ratio: 0.96290, MaxVolumeChange: 0.18138 +CYCLE: 4000, AccRatio: 0.49680, compare_to_target_ratio: 0.99359, MaxVolumeChange: 0.01302 +CYCLE: 4000, AccRatio: 0.55343, compare_to_target_ratio: 1.10687, MaxVolumeChange: 0.20076 +CYCLE: 4500, AccRatio: 0.49841, compare_to_target_ratio: 0.99681, MaxVolumeChange: 0.01298 +CYCLE: 4500, AccRatio: 0.50210, compare_to_target_ratio: 1.00420, MaxVolumeChange: 0.20160 +CYCLE: 5000, AccRatio: 0.50454, compare_to_target_ratio: 1.00909, MaxVolumeChange: 0.01309 +CYCLE: 5000, AccRatio: 0.47322, compare_to_target_ratio: 0.94644, MaxVolumeChange: 0.19081 +CYCLE: 5500, AccRatio: 0.50856, compare_to_target_ratio: 1.01712, MaxVolumeChange: 0.01332 +CYCLE: 5500, AccRatio: 0.46587, compare_to_target_ratio: 0.93173, MaxVolumeChange: 0.17778 +CYCLE: 6000, AccRatio: 0.49060, compare_to_target_ratio: 0.98119, MaxVolumeChange: 0.01307 +CYCLE: 6000, AccRatio: 0.52436, compare_to_target_ratio: 1.04871, MaxVolumeChange: 0.18644 +CYCLE: 6500, AccRatio: 0.49644, compare_to_target_ratio: 0.99288, MaxVolumeChange: 0.01298 +CYCLE: 6500, AccRatio: 0.54354, compare_to_target_ratio: 1.08708, MaxVolumeChange: 0.20267 +CYCLE: 7000, AccRatio: 0.50375, compare_to_target_ratio: 1.00750, MaxVolumeChange: 0.01307 +CYCLE: 7000, AccRatio: 0.50354, compare_to_target_ratio: 1.00708, MaxVolumeChange: 0.20411 +CYCLE: 7500, AccRatio: 0.50573, compare_to_target_ratio: 1.01146, MaxVolumeChange: 0.01322 +CYCLE: 7500, AccRatio: 0.47025, compare_to_target_ratio: 0.94049, MaxVolumeChange: 0.19196 +CYCLE: 8000, AccRatio: 0.49981, compare_to_target_ratio: 0.99961, MaxVolumeChange: 0.01322 +CYCLE: 8000, AccRatio: 0.48131, compare_to_target_ratio: 0.96262, MaxVolumeChange: 0.18479 +CYCLE: 8500, AccRatio: 0.48917, compare_to_target_ratio: 0.97834, MaxVolumeChange: 0.01293 +CYCLE: 8500, AccRatio: 0.51109, compare_to_target_ratio: 1.02219, MaxVolumeChange: 0.18889 +CYCLE: 9000, AccRatio: 0.50224, compare_to_target_ratio: 1.00448, MaxVolumeChange: 0.01299 +CYCLE: 9000, AccRatio: 0.50349, compare_to_target_ratio: 1.00699, MaxVolumeChange: 0.19021 +CYCLE: 9500, AccRatio: 0.50847, compare_to_target_ratio: 1.01693, MaxVolumeChange: 0.01321 +CYCLE: 9500, AccRatio: 0.48924, compare_to_target_ratio: 0.97848, MaxVolumeChange: 0.18611 +CYCLE: 10000, AccRatio: 0.50007, compare_to_target_ratio: 1.00015, MaxVolumeChange: 0.01321 +CYCLE: 10000, AccRatio: 0.49871, compare_to_target_ratio: 0.99743, MaxVolumeChange: 0.18564 +CYCLE: 10500, AccRatio: 0.48815, compare_to_target_ratio: 0.97631, MaxVolumeChange: 0.01290 +CYCLE: 10500, AccRatio: 0.55642, compare_to_target_ratio: 1.11284, MaxVolumeChange: 0.20658 +CYCLE: 11000, AccRatio: 0.50600, compare_to_target_ratio: 1.01199, MaxVolumeChange: 0.01305 +CYCLE: 11000, AccRatio: 0.49548, compare_to_target_ratio: 0.99097, MaxVolumeChange: 0.20472 +CYCLE: 11500, AccRatio: 0.50098, compare_to_target_ratio: 1.00196, MaxVolumeChange: 0.01308 +CYCLE: 11500, AccRatio: 0.49207, compare_to_target_ratio: 0.98415, MaxVolumeChange: 0.20147 +CYCLE: 12000, AccRatio: 0.49554, compare_to_target_ratio: 0.99108, MaxVolumeChange: 0.01296 +CYCLE: 12000, AccRatio: 0.51650, compare_to_target_ratio: 1.03300, MaxVolumeChange: 0.20812 +CYCLE: 12500, AccRatio: 0.50405, compare_to_target_ratio: 1.00811, MaxVolumeChange: 0.01307 +CYCLE: 12500, AccRatio: 0.51174, compare_to_target_ratio: 1.02348, MaxVolumeChange: 0.21301 +CYCLE: 13000, AccRatio: 0.50644, compare_to_target_ratio: 1.01288, MaxVolumeChange: 0.01323 +CYCLE: 13000, AccRatio: 0.44497, compare_to_target_ratio: 0.88995, MaxVolumeChange: 0.18956 +CYCLE: 13500, AccRatio: 0.50698, compare_to_target_ratio: 1.01396, MaxVolumeChange: 0.01342 +CYCLE: 13500, AccRatio: 0.44426, compare_to_target_ratio: 0.88853, MaxVolumeChange: 0.16843 +CYCLE: 14000, AccRatio: 0.50245, compare_to_target_ratio: 1.00489, MaxVolumeChange: 0.01349 +CYCLE: 14000, AccRatio: 0.44819, compare_to_target_ratio: 0.89637, MaxVolumeChange: 0.15098 +CYCLE: 14500, AccRatio: 0.51206, compare_to_target_ratio: 1.02411, MaxVolumeChange: 0.01381 +CYCLE: 14500, AccRatio: 0.45022, compare_to_target_ratio: 0.90044, MaxVolumeChange: 0.13595 +CYCLE: 15000, AccRatio: 0.50344, compare_to_target_ratio: 1.00687, MaxVolumeChange: 0.01391 +CYCLE: 15000, AccRatio: 0.50103, compare_to_target_ratio: 1.00207, MaxVolumeChange: 0.13623 +CYCLE: 15500, AccRatio: 0.49871, compare_to_target_ratio: 0.99742, MaxVolumeChange: 0.01387 +CYCLE: 15500, AccRatio: 0.49062, compare_to_target_ratio: 0.98124, MaxVolumeChange: 0.13367 +CYCLE: 16000, AccRatio: 0.49721, compare_to_target_ratio: 0.99441, MaxVolumeChange: 0.01379 +CYCLE: 16000, AccRatio: 0.49123, compare_to_target_ratio: 0.98246, MaxVolumeChange: 0.13133 +CYCLE: 16500, AccRatio: 0.50895, compare_to_target_ratio: 1.01789, MaxVolumeChange: 0.01404 +CYCLE: 16500, AccRatio: 0.48175, compare_to_target_ratio: 0.96351, MaxVolumeChange: 0.12654 +CYCLE: 17000, AccRatio: 0.49830, compare_to_target_ratio: 0.99660, MaxVolumeChange: 0.01399 +CYCLE: 17000, AccRatio: 0.51211, compare_to_target_ratio: 1.02422, MaxVolumeChange: 0.12960 +CYCLE: 17500, AccRatio: 0.49954, compare_to_target_ratio: 0.99908, MaxVolumeChange: 0.01398 +CYCLE: 17500, AccRatio: 0.48761, compare_to_target_ratio: 0.97522, MaxVolumeChange: 0.12639 +CYCLE: 18000, AccRatio: 0.50981, compare_to_target_ratio: 1.01962, MaxVolumeChange: 0.01425 +CYCLE: 18000, AccRatio: 0.48691, compare_to_target_ratio: 0.97382, MaxVolumeChange: 0.12308 +CYCLE: 18500, AccRatio: 0.48994, compare_to_target_ratio: 0.97988, MaxVolumeChange: 0.01397 +CYCLE: 18500, AccRatio: 0.52937, compare_to_target_ratio: 1.05875, MaxVolumeChange: 0.13031 +CYCLE: 19000, AccRatio: 0.50083, compare_to_target_ratio: 1.00166, MaxVolumeChange: 0.01399 +CYCLE: 19000, AccRatio: 0.50826, compare_to_target_ratio: 1.01651, MaxVolumeChange: 0.13246 +CYCLE: 19500, AccRatio: 0.49282, compare_to_target_ratio: 0.98564, MaxVolumeChange: 0.01379 +CYCLE: 19500, AccRatio: 0.51726, compare_to_target_ratio: 1.03453, MaxVolumeChange: 0.13704 +CYCLE: 20000, AccRatio: 0.49592, compare_to_target_ratio: 0.99184, MaxVolumeChange: 0.01368 +CYCLE: 20000, AccRatio: 0.53041, compare_to_target_ratio: 1.06082, MaxVolumeChange: 0.14537 +CYCLE: 20500, AccRatio: 0.48563, compare_to_target_ratio: 0.97126, MaxVolumeChange: 0.01328 +CYCLE: 20500, AccRatio: 0.51966, compare_to_target_ratio: 1.03932, MaxVolumeChange: 0.15109 +CYCLE: 21000, AccRatio: 0.50069, compare_to_target_ratio: 1.00138, MaxVolumeChange: 0.01330 +CYCLE: 21000, AccRatio: 0.51180, compare_to_target_ratio: 1.02360, MaxVolumeChange: 0.15465 +CYCLE: 21500, AccRatio: 0.50196, compare_to_target_ratio: 1.00392, MaxVolumeChange: 0.01335 +CYCLE: 21500, AccRatio: 0.48911, compare_to_target_ratio: 0.97822, MaxVolumeChange: 0.15129 +CYCLE: 22000, AccRatio: 0.49757, compare_to_target_ratio: 0.99514, MaxVolumeChange: 0.01329 +CYCLE: 22000, AccRatio: 0.50108, compare_to_target_ratio: 1.00216, MaxVolumeChange: 0.15161 +CYCLE: 22500, AccRatio: 0.51034, compare_to_target_ratio: 1.02069, MaxVolumeChange: 0.01356 +CYCLE: 22500, AccRatio: 0.48055, compare_to_target_ratio: 0.96111, MaxVolumeChange: 0.14572 +CYCLE: 23000, AccRatio: 0.49941, compare_to_target_ratio: 0.99883, MaxVolumeChange: 0.01355 +CYCLE: 23000, AccRatio: 0.50664, compare_to_target_ratio: 1.01327, MaxVolumeChange: 0.14765 +CYCLE: 23500, AccRatio: 0.49828, compare_to_target_ratio: 0.99657, MaxVolumeChange: 0.01350 +CYCLE: 23500, AccRatio: 0.49807, compare_to_target_ratio: 0.99613, MaxVolumeChange: 0.14708 +CYCLE: 24000, AccRatio: 0.51485, compare_to_target_ratio: 1.02970, MaxVolumeChange: 0.01390 +CYCLE: 24000, AccRatio: 0.46178, compare_to_target_ratio: 0.92357, MaxVolumeChange: 0.13584 +CYCLE: 24500, AccRatio: 0.49127, compare_to_target_ratio: 0.98255, MaxVolumeChange: 0.01366 +CYCLE: 24500, AccRatio: 0.51628, compare_to_target_ratio: 1.03257, MaxVolumeChange: 0.14026 +CYCLE: 0, AccRatio: 0.50213, compare_to_target_ratio: 1.00426, MaxVolumeChange: 0.01372 +CYCLE: 0, AccRatio: 0.51591, compare_to_target_ratio: 1.03182, MaxVolumeChange: 0.14472 +CYCLE: 500, AccRatio: 0.49764, compare_to_target_ratio: 0.99528, MaxVolumeChange: 0.01365 +CYCLE: 500, AccRatio: 0.49357, compare_to_target_ratio: 0.98715, MaxVolumeChange: 0.14286 +CYCLE: 1000, AccRatio: 0.49870, compare_to_target_ratio: 0.99740, MaxVolumeChange: 0.01362 +CYCLE: 1000, AccRatio: 0.53524, compare_to_target_ratio: 1.07049, MaxVolumeChange: 0.15293 +CYCLE: 1500, AccRatio: 0.49481, compare_to_target_ratio: 0.98962, MaxVolumeChange: 0.01348 +CYCLE: 1500, AccRatio: 0.53115, compare_to_target_ratio: 1.06231, MaxVolumeChange: 0.16246 +CYCLE: 2000, AccRatio: 0.50238, compare_to_target_ratio: 1.00476, MaxVolumeChange: 0.01354 +CYCLE: 2000, AccRatio: 0.48934, compare_to_target_ratio: 0.97868, MaxVolumeChange: 0.15900 +CYCLE: 2500, AccRatio: 0.49344, compare_to_target_ratio: 0.98687, MaxVolumeChange: 0.01336 +CYCLE: 2500, AccRatio: 0.52689, compare_to_target_ratio: 1.05379, MaxVolumeChange: 0.16755 +CYCLE: 3000, AccRatio: 0.50200, compare_to_target_ratio: 1.00399, MaxVolumeChange: 0.01342 +CYCLE: 3000, AccRatio: 0.49646, compare_to_target_ratio: 0.99293, MaxVolumeChange: 0.16637 +CYCLE: 3500, AccRatio: 0.49727, compare_to_target_ratio: 0.99453, MaxVolumeChange: 0.01334 +CYCLE: 3500, AccRatio: 0.49363, compare_to_target_ratio: 0.98725, MaxVolumeChange: 0.16425 +CYCLE: 4000, AccRatio: 0.49895, compare_to_target_ratio: 0.99791, MaxVolumeChange: 0.01331 +CYCLE: 4000, AccRatio: 0.54124, compare_to_target_ratio: 1.08248, MaxVolumeChange: 0.17779 +CYCLE: 4500, AccRatio: 0.49988, compare_to_target_ratio: 0.99977, MaxVolumeChange: 0.01331 +CYCLE: 4500, AccRatio: 0.48934, compare_to_target_ratio: 0.97868, MaxVolumeChange: 0.17400 +CYCLE: 5000, AccRatio: 0.48918, compare_to_target_ratio: 0.97836, MaxVolumeChange: 0.01302 +CYCLE: 5000, AccRatio: 0.51648, compare_to_target_ratio: 1.03296, MaxVolumeChange: 0.17974 +CYCLE: 5500, AccRatio: 0.50458, compare_to_target_ratio: 1.00916, MaxVolumeChange: 0.01314 +CYCLE: 5500, AccRatio: 0.47832, compare_to_target_ratio: 0.95665, MaxVolumeChange: 0.17195 +CYCLE: 6000, AccRatio: 0.50118, compare_to_target_ratio: 1.00236, MaxVolumeChange: 0.01317 +CYCLE: 6000, AccRatio: 0.50441, compare_to_target_ratio: 1.00882, MaxVolumeChange: 0.17346 +CYCLE: 6500, AccRatio: 0.49421, compare_to_target_ratio: 0.98841, MaxVolumeChange: 0.01302 +CYCLE: 6500, AccRatio: 0.52516, compare_to_target_ratio: 1.05032, MaxVolumeChange: 0.18219 +CYCLE: 7000, AccRatio: 0.50051, compare_to_target_ratio: 1.00103, MaxVolumeChange: 0.01303 +CYCLE: 7000, AccRatio: 0.51269, compare_to_target_ratio: 1.02538, MaxVolumeChange: 0.18682 +CYCLE: 7500, AccRatio: 0.50037, compare_to_target_ratio: 1.00073, MaxVolumeChange: 0.01304 +CYCLE: 7500, AccRatio: 0.51358, compare_to_target_ratio: 1.02716, MaxVolumeChange: 0.19189 +CYCLE: 8000, AccRatio: 0.49969, compare_to_target_ratio: 0.99938, MaxVolumeChange: 0.01304 +CYCLE: 8000, AccRatio: 0.53139, compare_to_target_ratio: 1.06277, MaxVolumeChange: 0.20394 +CYCLE: 8500, AccRatio: 0.50520, compare_to_target_ratio: 1.01040, MaxVolumeChange: 0.01317 +CYCLE: 8500, AccRatio: 0.43338, compare_to_target_ratio: 0.86675, MaxVolumeChange: 0.17676 +CYCLE: 9000, AccRatio: 0.51245, compare_to_target_ratio: 1.02491, MaxVolumeChange: 0.01350 +CYCLE: 9000, AccRatio: 0.42797, compare_to_target_ratio: 0.85594, MaxVolumeChange: 0.15130 +CYCLE: 9500, AccRatio: 0.51138, compare_to_target_ratio: 1.02277, MaxVolumeChange: 0.01381 +CYCLE: 9500, AccRatio: 0.44749, compare_to_target_ratio: 0.89498, MaxVolumeChange: 0.13541 +CYCLE: 10000, AccRatio: 0.51608, compare_to_target_ratio: 1.03215, MaxVolumeChange: 0.01425 +CYCLE: 10000, AccRatio: 0.44952, compare_to_target_ratio: 0.89905, MaxVolumeChange: 0.12174 +CYCLE: 10500, AccRatio: 0.50096, compare_to_target_ratio: 1.00192, MaxVolumeChange: 0.01428 +CYCLE: 10500, AccRatio: 0.48719, compare_to_target_ratio: 0.97439, MaxVolumeChange: 0.11862 +CYCLE: 11000, AccRatio: 0.50415, compare_to_target_ratio: 1.00829, MaxVolumeChange: 0.01440 +CYCLE: 11000, AccRatio: 0.47674, compare_to_target_ratio: 0.95347, MaxVolumeChange: 0.11310 +CYCLE: 11500, AccRatio: 0.50186, compare_to_target_ratio: 1.00371, MaxVolumeChange: 0.01445 +CYCLE: 11500, AccRatio: 0.50013, compare_to_target_ratio: 1.00025, MaxVolumeChange: 0.11313 +CYCLE: 12000, AccRatio: 0.50250, compare_to_target_ratio: 1.00499, MaxVolumeChange: 0.01452 +CYCLE: 12000, AccRatio: 0.48910, compare_to_target_ratio: 0.97821, MaxVolumeChange: 0.11067 +CYCLE: 12500, AccRatio: 0.50483, compare_to_target_ratio: 1.00966, MaxVolumeChange: 0.01466 +CYCLE: 12500, AccRatio: 0.49312, compare_to_target_ratio: 0.98624, MaxVolumeChange: 0.10914 +CYCLE: 13000, AccRatio: 0.49947, compare_to_target_ratio: 0.99894, MaxVolumeChange: 0.01465 +CYCLE: 13000, AccRatio: 0.49836, compare_to_target_ratio: 0.99672, MaxVolumeChange: 0.10879 +CYCLE: 13500, AccRatio: 0.50207, compare_to_target_ratio: 1.00415, MaxVolumeChange: 0.01471 +CYCLE: 13500, AccRatio: 0.49604, compare_to_target_ratio: 0.99208, MaxVolumeChange: 0.10792 +CYCLE: 14000, AccRatio: 0.51027, compare_to_target_ratio: 1.02054, MaxVolumeChange: 0.01501 +CYCLE: 14000, AccRatio: 0.48937, compare_to_target_ratio: 0.97875, MaxVolumeChange: 0.10563 +CYCLE: 14500, AccRatio: 0.50567, compare_to_target_ratio: 1.01133, MaxVolumeChange: 0.01518 +CYCLE: 14500, AccRatio: 0.48435, compare_to_target_ratio: 0.96871, MaxVolumeChange: 0.10233 +CYCLE: 15000, AccRatio: 0.49844, compare_to_target_ratio: 0.99688, MaxVolumeChange: 0.01513 +CYCLE: 15000, AccRatio: 0.49534, compare_to_target_ratio: 0.99068, MaxVolumeChange: 0.10137 +CYCLE: 15500, AccRatio: 0.49745, compare_to_target_ratio: 0.99490, MaxVolumeChange: 0.01505 +CYCLE: 15500, AccRatio: 0.51355, compare_to_target_ratio: 1.02710, MaxVolumeChange: 0.10412 +CYCLE: 16000, AccRatio: 0.48180, compare_to_target_ratio: 0.96361, MaxVolumeChange: 0.01451 +CYCLE: 16000, AccRatio: 0.54319, compare_to_target_ratio: 1.08637, MaxVolumeChange: 0.11311 +CYCLE: 16500, AccRatio: 0.49767, compare_to_target_ratio: 0.99534, MaxVolumeChange: 0.01444 +CYCLE: 16500, AccRatio: 0.50627, compare_to_target_ratio: 1.01254, MaxVolumeChange: 0.11453 +CYCLE: 17000, AccRatio: 0.50221, compare_to_target_ratio: 1.00442, MaxVolumeChange: 0.01450 +CYCLE: 17000, AccRatio: 0.49450, compare_to_target_ratio: 0.98899, MaxVolumeChange: 0.11327 +CYCLE: 17500, AccRatio: 0.49070, compare_to_target_ratio: 0.98140, MaxVolumeChange: 0.01423 +CYCLE: 17500, AccRatio: 0.52726, compare_to_target_ratio: 1.05452, MaxVolumeChange: 0.11944 +CYCLE: 18000, AccRatio: 0.49289, compare_to_target_ratio: 0.98579, MaxVolumeChange: 0.01403 +CYCLE: 18000, AccRatio: 0.52451, compare_to_target_ratio: 1.04902, MaxVolumeChange: 0.12530 +CYCLE: 18500, AccRatio: 0.50532, compare_to_target_ratio: 1.01064, MaxVolumeChange: 0.01418 +CYCLE: 18500, AccRatio: 0.48899, compare_to_target_ratio: 0.97799, MaxVolumeChange: 0.12254 +CYCLE: 19000, AccRatio: 0.49498, compare_to_target_ratio: 0.98995, MaxVolumeChange: 0.01404 +CYCLE: 19000, AccRatio: 0.51330, compare_to_target_ratio: 1.02660, MaxVolumeChange: 0.12580 +CYCLE: 19500, AccRatio: 0.49641, compare_to_target_ratio: 0.99282, MaxVolumeChange: 0.01394 +CYCLE: 19500, AccRatio: 0.53508, compare_to_target_ratio: 1.07016, MaxVolumeChange: 0.13463 +CYCLE: 20000, AccRatio: 0.49895, compare_to_target_ratio: 0.99791, MaxVolumeChange: 0.01391 +CYCLE: 20000, AccRatio: 0.47374, compare_to_target_ratio: 0.94748, MaxVolumeChange: 0.12756 +CYCLE: 20500, AccRatio: 0.49581, compare_to_target_ratio: 0.99162, MaxVolumeChange: 0.01379 +CYCLE: 20500, AccRatio: 0.53831, compare_to_target_ratio: 1.07662, MaxVolumeChange: 0.13733 +CYCLE: 21000, AccRatio: 0.49492, compare_to_target_ratio: 0.98984, MaxVolumeChange: 0.01365 +CYCLE: 21000, AccRatio: 0.49484, compare_to_target_ratio: 0.98968, MaxVolumeChange: 0.13591 +CYCLE: 21500, AccRatio: 0.50581, compare_to_target_ratio: 1.01162, MaxVolumeChange: 0.01381 +CYCLE: 21500, AccRatio: 0.47990, compare_to_target_ratio: 0.95979, MaxVolumeChange: 0.13045 +CYCLE: 22000, AccRatio: 0.49915, compare_to_target_ratio: 0.99830, MaxVolumeChange: 0.01379 +CYCLE: 22000, AccRatio: 0.51919, compare_to_target_ratio: 1.03838, MaxVolumeChange: 0.13546 +CYCLE: 22500, AccRatio: 0.49850, compare_to_target_ratio: 0.99700, MaxVolumeChange: 0.01374 +CYCLE: 22500, AccRatio: 0.50763, compare_to_target_ratio: 1.01527, MaxVolumeChange: 0.13752 +CYCLE: 23000, AccRatio: 0.50163, compare_to_target_ratio: 1.00326, MaxVolumeChange: 0.01379 +CYCLE: 23000, AccRatio: 0.48883, compare_to_target_ratio: 0.97766, MaxVolumeChange: 0.13445 +CYCLE: 23500, AccRatio: 0.49304, compare_to_target_ratio: 0.98608, MaxVolumeChange: 0.01360 +CYCLE: 23500, AccRatio: 0.53437, compare_to_target_ratio: 1.06874, MaxVolumeChange: 0.14369 +CYCLE: 24000, AccRatio: 0.49115, compare_to_target_ratio: 0.98229, MaxVolumeChange: 0.01336 +CYCLE: 24000, AccRatio: 0.53345, compare_to_target_ratio: 1.06689, MaxVolumeChange: 0.15331 +CYCLE: 24500, AccRatio: 0.51442, compare_to_target_ratio: 1.02884, MaxVolumeChange: 0.01374 +CYCLE: 24500, AccRatio: 0.48929, compare_to_target_ratio: 0.97859, MaxVolumeChange: 0.15002 +======================== +== END OF SIMULATION! == +======================== +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -736242.49514, GGReal: -253412.98236, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7512.65798, TailE: -9007.10184, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5343.74587, GGReal: -3225.31057, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.43236, TailE: -45.53431, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 + +=========================== +== END OF PROGRAM! == +== PRINTING MEMORY USAGE == +=========================== +Total Program Size: 5591 MB +Resident Set Size: 136 MB +Shared Pages: 102 MB +Text (code): 0 MB +Data + Stack: 80 MB diff --git a/Examples/NPT-Gibbs/force_field.def b/Examples/NPT-Gibbs/force_field.def new file mode 100644 index 0000000..3274c4a --- /dev/null +++ b/Examples/NPT-Gibbs/force_field.def @@ -0,0 +1,10 @@ +# rules to overwrite +3 +# +C_co2 C_co2 truncated yes +C_co2 O_co2 truncated yes +O_co2 O_co2 truncated yes +# number of defined interactions +0 +# mixing rules to overwrite +0 diff --git a/Examples/NPT-Gibbs/force_field_mixing_rules.def b/Examples/NPT-Gibbs/force_field_mixing_rules.def new file mode 100644 index 0000000..2a6abdf --- /dev/null +++ b/Examples/NPT-Gibbs/force_field_mixing_rules.def @@ -0,0 +1,11 @@ +# general rule for shifted vs truncated +truncated +# general rule tailcorrections +no +# number of defined interactions +2 +# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these +C_co2 lennard-jones 27.0 2.80 +O_co2 lennard-jones 79.0 3.05 +# general mixing rule for Lennard-Jones +Lorentz-Berthelot diff --git a/Examples/NPT-Gibbs/pseudo_atoms.def b/Examples/NPT-Gibbs/pseudo_atoms.def new file mode 100644 index 0000000..29faa18 --- /dev/null +++ b/Examples/NPT-Gibbs/pseudo_atoms.def @@ -0,0 +1,5 @@ +#number of pseudo atoms +2 +#type print as chem oxi mass charge pol. +C_co2 yes C C 0 12.0 0.70 0.0 +O_co2 yes O O 0 15.9994 -0.35 0.0 diff --git a/Examples/NPT-Gibbs/simulation.input b/Examples/NPT-Gibbs/simulation.input new file mode 100644 index 0000000..b2f393c --- /dev/null +++ b/Examples/NPT-Gibbs/simulation.input @@ -0,0 +1,49 @@ +NumberOfInitializationCycles 25000 +NumberOfEquilibrationCycles 0 +NumberOfProductionCycles 25000 + +UseMaxStep no +MaxStepPerCycle 1 + +RestartFile no +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 +NumberOfBlocks 1 +AdsorbateAllocateSpace 10240 +NumberOfSimulations 2 +SingleSimulation no + +DifferentFrameworks yes +InputFileType cif +FrameworkName Empty-Box Empty-Box +UnitCells 0 39 39 39 +UnitCells 1 71 71 71 + +ChargeMethod Ewald +Temperature 240 +Pressure 1245000 + +PrintEvery 10 +MoviesEvery 10 + +OverlapCriteria 1e5 +CutOffVDW 15.0 +CutOffCoulomb 15.0 +EwaldPrecision 1e-6 + +StructureFactor_Multiplier 8 + +NPTVolumeChangeProbability 0.1 + +SaveOutputToFile yes + +Component 0 MoleculeName CO2 + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 1.0 + TranslationProbability 1.0 + RotationProbability 1.0 + ReinsertionProbability 1.0 + GibbsParticleXferProbability 1.0 + CreateNumberOfMolecules 650 251 diff --git a/Examples/NPTMC/AllData/System_0/Component_0.data b/Examples/NPTMC/AllData/System_0/Component_0.data new file mode 100644 index 0000000..f7aebd1 --- /dev/null +++ b/Examples/NPTMC/AllData/System_0/Component_0.data @@ -0,0 +1 @@ +x y z charge scale scaleCoul Type diff --git a/Examples/NPTMC/AllData/System_0/Component_1.data b/Examples/NPTMC/AllData/System_0/Component_1.data new file mode 100644 index 0000000..2ff834d --- /dev/null +++ b/Examples/NPTMC/AllData/System_0/Component_1.data @@ -0,0 +1,301 @@ +x y z charge scale scaleCoul Type + 0 0 7.32503 37.1248 21.6815 -0.35 1 1 6 + 0 1 6.32341 37.3719 22.2119 0.7 1 1 5 + 0 2 5.32179 37.6191 22.7422 -0.35 1 1 6 + 1 0 39.9953 33.4016 34.3795 -0.35 1 1 6 + 1 1 39.8572 34.5498 34.2889 0.7 1 1 5 + 1 2 39.7191 35.698 34.1982 -0.35 1 1 6 + 2 0 12.7704 41.4498 41.1961 -0.35 1 1 6 + 2 1 13.8073 41.8636 40.8809 0.7 1 1 5 + 2 2 14.8441 42.2775 40.5657 -0.35 1 1 6 + 3 0 6.3554 44.3221 22.0271 -0.35 1 1 6 + 3 1 5.48798 44.4745 22.782 0.7 1 1 5 + 3 2 4.62056 44.627 23.537 -0.35 1 1 6 + 4 0 8.96525 6.85749 54.6729 -0.35 1 1 6 + 4 1 8.34246 7.52832 53.9604 0.7 1 1 5 + 4 2 7.71966 8.19916 53.2478 -0.35 1 1 6 + 5 0 53.7529 53.0575 30.9569 -0.35 1 1 6 + 5 1 53.1728 52.5036 31.7949 0.7 1 1 5 + 5 2 52.5927 51.9496 32.633 -0.35 1 1 6 + 6 0 10.802 29.5783 39.76 -0.35 1 1 6 + 6 1 10.8742 30.668 40.1511 0.7 1 1 5 + 6 2 10.9463 31.7578 40.5421 -0.35 1 1 6 + 7 0 30.3551 12.9459 4.62506 -0.35 1 1 6 + 7 1 30.5339 12.9742 5.77086 0.7 1 1 5 + 7 2 30.7126 13.0025 6.91666 -0.35 1 1 6 + 8 0 55.9873 53.7723 3.7399 -0.35 1 1 6 + 8 1 55.2693 54.0212 4.61637 0.7 1 1 5 + 8 2 54.5513 54.2701 5.49283 -0.35 1 1 6 + 9 0 32.2765 36.8183 16.9082 -0.35 1 1 6 + 9 1 32.9506 36.4931 16.0219 0.7 1 1 5 + 9 2 33.6248 36.1679 15.1357 -0.35 1 1 6 + 10 0 35.045 27.6654 26.3726 -0.35 1 1 6 + 10 1 35.5693 27.1921 25.4524 0.7 1 1 5 + 10 2 36.0936 26.7189 24.5322 -0.35 1 1 6 + 11 0 48.1065 13.3574 54.4279 -0.35 1 1 6 + 11 1 47.5312 12.727 55.2136 0.7 1 1 5 + 11 2 46.956 12.0966 55.9993 -0.35 1 1 6 + 12 0 14.6618 17.6757 36.4464 -0.35 1 1 6 + 12 1 13.745 18.2597 36.8515 0.7 1 1 5 + 12 2 12.8283 18.8437 37.2567 -0.35 1 1 6 + 13 0 36.8441 47.5045 1.68733 -0.35 1 1 6 + 13 1 37.59 47.9684 0.929716 0.7 1 1 5 + 13 2 38.3359 48.4323 0.172104 -0.35 1 1 6 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-0.35 1 1 6 + 22 0 20.2293 36.4344 6.79621 -0.35 1 1 6 + 22 1 20.5915 36.8599 7.81279 0.7 1 1 5 + 22 2 20.9536 37.2854 8.82937 -0.35 1 1 6 + 23 0 6.46505 56.036 53.6989 -0.35 1 1 6 + 23 1 7.13104 55.4138 52.9813 0.7 1 1 5 + 23 2 7.79702 54.7915 52.2638 -0.35 1 1 6 + 24 0 2.82729 0.265488 24.8247 -0.35 1 1 6 + 24 1 3.84157 0.800686 24.6503 0.7 1 1 5 + 24 2 4.85584 1.33588 24.4759 -0.35 1 1 6 + 25 0 16.6207 28.6101 47.7984 -0.35 1 1 6 + 25 1 17.5494 29.2291 47.4822 0.7 1 1 5 + 25 2 18.4781 29.8481 47.166 -0.35 1 1 6 + 26 0 37.7129 18.3699 37.0239 -0.35 1 1 6 + 26 1 38.2207 18.6554 36.0207 0.7 1 1 5 + 26 2 38.7284 18.9409 35.0176 -0.35 1 1 6 + 27 0 60.3004 32.7381 33.7537 -0.35 1 1 6 + 27 1 59.5867 32.7741 34.6674 0.7 1 1 5 + 27 2 58.873 32.8102 35.5812 -0.35 1 1 6 + 28 0 5.05522 45.581 15.3539 -0.35 1 1 6 + 28 1 4.16356 46.3217 15.31 0.7 1 1 5 + 28 2 3.2719 47.0623 15.2661 -0.35 1 1 6 + 29 0 56.0421 51.0815 53.0673 -0.35 1 1 6 + 29 1 57.0581 51.1604 53.6216 0.7 1 1 5 + 29 2 58.074 51.2393 54.1758 -0.35 1 1 6 + 30 0 28.9924 37.2548 14.9352 -0.35 1 1 6 + 30 1 29.7374 36.439 14.5815 0.7 1 1 5 + 30 2 30.4823 35.6232 14.2278 -0.35 1 1 6 + 31 0 15.7324 9.18708 3.51595 -0.35 1 1 6 + 31 1 16.4117 10.0371 3.91806 0.7 1 1 5 + 31 2 17.0909 10.8871 4.32017 -0.35 1 1 6 + 32 0 25.1511 29.1443 27.0389 -0.35 1 1 6 + 32 1 24.8819 29.9338 27.8451 0.7 1 1 5 + 32 2 24.6128 30.7233 28.6512 -0.35 1 1 6 + 33 0 31.3155 26.967 33.6084 -0.35 1 1 6 + 33 1 32.3132 27.5505 33.7074 0.7 1 1 5 + 33 2 33.3109 28.1339 33.8065 -0.35 1 1 6 + 34 0 17.9894 25.0138 43.0715 -0.35 1 1 6 + 34 1 17.4495 25.2286 42.0675 0.7 1 1 5 + 34 2 16.9096 25.4434 41.0635 -0.35 1 1 6 + 35 0 33.2613 54.5292 8.99974 -0.35 1 1 6 + 35 1 32.8687 54.198 10.0398 0.7 1 1 5 + 35 2 32.476 53.8668 11.0798 -0.35 1 1 6 + 36 0 11.0579 34.5422 35.7882 -0.35 1 1 6 + 36 1 11.484 33.6112 36.3334 0.7 1 1 5 + 36 2 11.9102 32.6802 36.8787 -0.35 1 1 6 + 37 0 25.9489 35.0532 31.0031 -0.35 1 1 6 + 37 1 25.123 35.781 31.3689 0.7 1 1 5 + 37 2 24.2971 36.5088 31.7346 -0.35 1 1 6 + 38 0 53.2232 3.70047 16.5071 -0.35 1 1 6 + 38 1 52.3939 4.29056 15.9506 0.7 1 1 5 + 38 2 51.5646 4.88064 15.3942 -0.35 1 1 6 + 39 0 8.03774 31.1752 42.1908 -0.35 1 1 6 + 39 1 8.74976 31.8503 42.8095 0.7 1 1 5 + 39 2 9.46178 32.5254 43.4283 -0.35 1 1 6 + 40 0 38.522 36.7823 52.5696 -0.35 1 1 6 + 40 1 37.6712 36.1927 52.0461 0.7 1 1 5 + 40 2 36.8204 35.603 51.5226 -0.35 1 1 6 + 41 0 -0.916583 34.5694 44.8327 -0.35 1 1 6 + 41 1 -0.105114 35.2176 45.3495 0.7 1 1 5 + 41 2 0.706356 35.8657 45.8662 -0.35 1 1 6 + 42 0 12.0356 16.5071 39.1264 -0.35 1 1 6 + 42 1 10.9231 16.58 39.4467 0.7 1 1 5 + 42 2 9.81059 16.6529 39.767 -0.35 1 1 6 + 43 0 44.934 29.2188 14.1597 -0.35 1 1 6 + 43 1 44.816 28.2003 14.7022 0.7 1 1 5 + 43 2 44.698 27.1818 15.2447 -0.35 1 1 6 + 44 0 19.6067 36.7063 44.1498 -0.35 1 1 6 + 44 1 19.1511 37.6072 44.7212 0.7 1 1 5 + 44 2 18.6955 38.5081 45.2926 -0.35 1 1 6 + 45 0 33.7156 26.304 37.7476 -0.35 1 1 6 + 45 1 32.829 27.0062 37.4894 0.7 1 1 5 + 45 2 31.9425 27.7083 37.2312 -0.35 1 1 6 + 46 0 -2.03696 13.2026 49.5202 -0.35 1 1 6 + 46 1 -1.96208 14.341 49.3099 0.7 1 1 5 + 46 2 -1.8872 15.4793 49.0996 -0.35 1 1 6 + 47 0 25.6478 -2.32596 6.68123 -0.35 1 1 6 + 47 1 26.1107 -2.39953 5.62017 0.7 1 1 5 + 47 2 26.5737 -2.4731 4.55911 -0.35 1 1 6 + 48 0 13.4243 31.8481 43.864 -0.35 1 1 6 + 48 1 13.0834 32.3701 44.8422 0.7 1 1 5 + 48 2 12.7424 32.8921 45.8203 -0.35 1 1 6 + 49 0 4.85504 0.0827652 7.32037 -0.35 1 1 6 + 49 1 5.19582 -0.33792 6.29446 0.7 1 1 5 + 49 2 5.5366 -0.758606 5.26855 -0.35 1 1 6 + 50 0 36.2865 22.2303 60.594 -0.35 1 1 6 + 50 1 36.7746 23.1307 60.0495 0.7 1 1 5 + 50 2 37.2627 24.0312 59.505 -0.35 1 1 6 + 51 0 19.4745 30.835 37.559 -0.35 1 1 6 + 51 1 18.9565 30.1833 38.3669 0.7 1 1 5 + 51 2 18.4386 29.5316 39.1747 -0.35 1 1 6 + 52 0 54.7797 50.1068 26.9098 -0.35 1 1 6 + 52 1 54.0041 50.3915 27.724 0.7 1 1 5 + 52 2 53.2286 50.6763 28.5383 -0.35 1 1 6 + 53 0 47.7293 6.85909 15.5764 -0.35 1 1 6 + 53 1 47.4458 5.76346 15.3218 0.7 1 1 5 + 53 2 47.1622 4.66784 15.0672 -0.35 1 1 6 + 54 0 20.4605 7.91251 4.81517 -0.35 1 1 6 + 54 1 20.9505 8.7063 4.12567 0.7 1 1 5 + 54 2 21.4405 9.50008 3.43617 -0.35 1 1 6 + 55 0 51.5742 30.2905 41.4694 -0.35 1 1 6 + 55 1 52.249 31.1269 41.0327 0.7 1 1 5 + 55 2 52.9238 31.9633 40.5961 -0.35 1 1 6 + 56 0 11.8405 40.4753 43.6092 -0.35 1 1 6 + 56 1 10.7231 40.45 43.9195 0.7 1 1 5 + 56 2 9.60567 40.4248 44.2299 -0.35 1 1 6 + 57 0 40.1983 55.6189 11.1608 -0.35 1 1 6 + 57 1 40.1165 54.5827 11.6758 0.7 1 1 5 + 57 2 40.0347 53.5465 12.1907 -0.35 1 1 6 + 58 0 36.2947 21.8893 15.8817 -0.35 1 1 6 + 58 1 36.1608 21.9217 14.7299 0.7 1 1 5 + 58 2 36.0269 21.954 13.5781 -0.35 1 1 6 + 59 0 39.6301 21.9263 20.2182 -0.35 1 1 6 + 59 1 39.4074 21.6341 21.3185 0.7 1 1 5 + 59 2 39.1847 21.3419 22.4188 -0.35 1 1 6 + 60 0 16.8837 48.3221 31.8219 -0.35 1 1 6 + 60 1 17.7194 48.0142 32.5652 0.7 1 1 5 + 60 2 18.555 47.7064 33.3085 -0.35 1 1 6 + 61 0 31.4764 1.09513 38.3761 -0.35 1 1 6 + 61 1 30.7115 1.6559 39.044 0.7 1 1 5 + 61 2 29.9466 2.21667 39.7119 -0.35 1 1 6 + 62 0 29.4836 43.9319 6.66032 -0.35 1 1 6 + 62 1 29.0264 42.8789 6.49361 0.7 1 1 5 + 62 2 28.5692 41.8259 6.32691 -0.35 1 1 6 + 63 0 -0.776677 28.8513 50.3252 -0.35 1 1 6 + 63 1 0.279864 28.4473 50.0681 0.7 1 1 5 + 63 2 1.33641 28.0433 49.8111 -0.35 1 1 6 + 64 0 40.5247 52.9739 3.41757 -0.35 1 1 6 + 64 1 40.8654 53.8819 2.7811 0.7 1 1 5 + 64 2 41.206 54.7899 2.14462 -0.35 1 1 6 + 65 0 28.3453 10.1484 29.5424 -0.35 1 1 6 + 65 1 28.5158 9.61045 28.5289 0.7 1 1 5 + 65 2 28.6863 9.07249 27.5155 -0.35 1 1 6 + 66 0 26.2471 9.44475 16.206 -0.35 1 1 6 + 66 1 26.9322 8.57237 16.5453 0.7 1 1 5 + 66 2 27.6174 7.69999 16.8846 -0.35 1 1 6 + 67 0 36.87 7.83057 15.3949 -0.35 1 1 6 + 67 1 37.4947 7.86796 14.4183 0.7 1 1 5 + 67 2 38.1195 7.90536 13.4416 -0.35 1 1 6 + 68 0 46.2751 4.13385 51.1489 -0.35 1 1 6 + 68 1 47.2954 3.67232 50.8461 0.7 1 1 5 + 68 2 48.3156 3.21079 50.5433 -0.35 1 1 6 + 69 0 10.8585 35.4287 46.9237 -0.35 1 1 6 + 69 1 11.495 35.8387 46.0449 0.7 1 1 5 + 69 2 12.1315 36.2487 45.1661 -0.35 1 1 6 + 70 0 21.8236 47.4297 33.7057 -0.35 1 1 6 + 70 1 21.753 47.2127 32.5684 0.7 1 1 5 + 70 2 21.6823 46.9957 31.4311 -0.35 1 1 6 + 71 0 51.5351 29.4066 14.8659 -0.35 1 1 6 + 71 1 51.8594 30.4313 15.3024 0.7 1 1 5 + 71 2 52.1837 31.456 15.7388 -0.35 1 1 6 + 72 0 38.8397 48.6265 4.56793 -0.35 1 1 6 + 72 1 38.9933 49.1873 5.57172 0.7 1 1 5 + 72 2 39.1468 49.748 6.57551 -0.35 1 1 6 + 73 0 20.9481 25.5572 29.922 -0.35 1 1 6 + 73 1 20.5967 24.9724 28.9838 0.7 1 1 5 + 73 2 20.2454 24.3877 28.0456 -0.35 1 1 6 + 74 0 11.629 50.4823 5.52111 -0.35 1 1 6 + 74 1 11.5353 49.6883 6.36163 0.7 1 1 5 + 74 2 11.4416 48.8944 7.20214 -0.35 1 1 6 + 75 0 43.1645 48.2818 15.1939 -0.35 1 1 6 + 75 1 43.5855 49.2487 14.7107 0.7 1 1 5 + 75 2 44.0065 50.2155 14.2275 -0.35 1 1 6 + 76 0 9.40454 56.1047 4.18541 -0.35 1 1 6 + 76 1 9.86526 56.653 3.27291 0.7 1 1 5 + 76 2 10.326 57.2014 2.36041 -0.35 1 1 6 + 77 0 5.20072 32.1431 13.8898 -0.35 1 1 6 + 77 1 6.31554 32.4051 14.0745 0.7 1 1 5 + 77 2 7.43037 32.6672 14.2591 -0.35 1 1 6 + 78 0 6.33394 2.6243 6.60912 -0.35 1 1 6 + 78 1 6.11208 2.65106 7.74739 0.7 1 1 5 + 78 2 5.89021 2.67782 8.88566 -0.35 1 1 6 + 79 0 46.2326 52.5527 41.769 -0.35 1 1 6 + 79 1 45.1851 52.0564 41.815 0.7 1 1 5 + 79 2 44.1377 51.5601 41.8611 -0.35 1 1 6 + 80 0 35.5575 31.0798 34.6009 -0.35 1 1 6 + 80 1 35.5426 30.9916 35.7575 0.7 1 1 5 + 80 2 35.5278 30.9034 36.914 -0.35 1 1 6 + 81 0 31.7779 12.0956 26.6755 -0.35 1 1 6 + 81 1 32.8612 12.3626 26.3582 0.7 1 1 5 + 81 2 33.9446 12.6295 26.0409 -0.35 1 1 6 + 82 0 24.7016 1.99654 43.9253 -0.35 1 1 6 + 82 1 25.4582 1.86973 44.7954 0.7 1 1 5 + 82 2 26.2149 1.74291 45.6654 -0.35 1 1 6 + 83 0 27.7155 28.3349 30.4683 -0.35 1 1 6 + 83 1 27.4206 27.7122 29.5351 0.7 1 1 5 + 83 2 27.1257 27.0895 28.6019 -0.35 1 1 6 + 84 0 4.2468 17.2804 0.12027 -0.35 1 1 6 + 84 1 4.43168 17.7354 -0.930628 0.7 1 1 5 + 84 2 4.61656 18.1904 -1.98153 -0.35 1 1 6 + 85 0 31.3839 4.19858 29.2976 -0.35 1 1 6 + 85 1 30.3977 4.69931 28.9479 0.7 1 1 5 + 85 2 29.4115 5.20004 28.5982 -0.35 1 1 6 + 86 0 54.3286 10.7627 40.3354 -0.35 1 1 6 + 86 1 53.5008 10.4933 39.5688 0.7 1 1 5 + 86 2 52.673 10.2239 38.8022 -0.35 1 1 6 + 87 0 55.3868 0.549775 25.9477 -0.35 1 1 6 + 87 1 56.3667 -0.032241 26.1633 0.7 1 1 5 + 87 2 57.3467 -0.614257 26.3788 -0.35 1 1 6 + 88 0 10.0719 16.6516 51.3258 -0.35 1 1 6 + 88 1 10.6242 17.6571 51.4974 0.7 1 1 5 + 88 2 11.1766 18.6626 51.6689 -0.35 1 1 6 + 89 0 56.5867 38.2999 34.8069 -0.35 1 1 6 + 89 1 56.6882 39.0406 35.6939 0.7 1 1 5 + 89 2 56.7897 39.7812 36.5809 -0.35 1 1 6 + 90 0 34.1226 37.4766 50.9078 -0.35 1 1 6 + 90 1 33.9792 38.3436 51.665 0.7 1 1 5 + 90 2 33.8358 39.2105 52.4223 -0.35 1 1 6 + 91 0 35.7755 19.6969 39.6614 -0.35 1 1 6 + 91 1 36.1447 20.7965 39.6583 0.7 1 1 5 + 91 2 36.5139 21.8962 39.6553 -0.35 1 1 6 + 92 0 43.4211 38.6764 14.9958 -0.35 1 1 6 + 92 1 42.3628 38.4594 14.5733 0.7 1 1 5 + 92 2 41.3045 38.2424 14.1508 -0.35 1 1 6 + 93 0 33.5989 6.90371 25.3634 -0.35 1 1 6 + 93 1 33.2021 7.88315 25.8417 0.7 1 1 5 + 93 2 32.8053 8.8626 26.3201 -0.35 1 1 6 + 94 0 34.2075 16.4897 32.8567 -0.35 1 1 6 + 94 1 35.3079 16.4202 33.2172 0.7 1 1 5 + 94 2 36.4082 16.3507 33.5778 -0.35 1 1 6 + 95 0 49.7131 9.78187 51.7853 -0.35 1 1 6 + 95 1 50.0646 9.74579 50.6805 0.7 1 1 5 + 95 2 50.4162 9.70971 49.5756 -0.35 1 1 6 + 96 0 41.2938 26.0718 40.7658 -0.35 1 1 6 + 96 1 40.8847 27.0486 41.2392 0.7 1 1 5 + 96 2 40.4755 28.0254 41.7126 -0.35 1 1 6 + 97 0 34.9171 32.9062 32.1254 -0.35 1 1 6 + 97 1 36.0492 33.0058 32.358 0.7 1 1 5 + 97 2 37.1813 33.1055 32.5907 -0.35 1 1 6 + 98 0 36.8341 20.9211 19.5916 -0.35 1 1 6 + 98 1 36.603 20.2032 18.7102 0.7 1 1 5 + 98 2 36.3719 19.4853 17.8288 -0.35 1 1 6 + 99 0 34.6967 39.3307 33.7389 -0.35 1 1 6 + 99 1 34.3477 38.7292 34.6674 0.7 1 1 5 + 99 2 33.9987 38.1278 35.5959 -0.35 1 1 6 diff --git a/Examples/NPTMC/CO2.def b/Examples/NPTMC/CO2.def new file mode 100644 index 0000000..7de8fb7 --- /dev/null +++ b/Examples/NPTMC/CO2.def @@ -0,0 +1,23 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +304.1282 +7377300.0 +0.22394 +#Number Of Atoms + 3 +# Number of groups +1 +# CO2-group +rigid +# number of atoms +3 +# atomic positions +0 O_co2 0.0 0.0 -1.16 +1 C_co2 0.0 0.0 0.0 +2 O_co2 0.0 0.0 1.16 +# CC S BD B UB IB T ImpT S/S S/B B/B S/T B/T VDW Coulomb + 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +1 2 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/NPTMC/Empty-Box.cif b/Examples/NPTMC/Empty-Box.cif new file mode 100644 index 0000000..a529e29 --- /dev/null +++ b/Examples/NPTMC/Empty-Box.cif @@ -0,0 +1,36 @@ +data_MFI_SI + +_audit_creation_method RASPA-1.0 +_audit_creation_date 2022-11-15 +_audit_author_name 'Zhao Li' + +_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' +_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' +_citation_journal_abbrev 'Acta Cryst.' +_citation_journal_volume B43 +_citation_page_first 127 +_citation_page_last 132 +_citation_year 1987 + +_cell_length_a 1.0 +_cell_length_b 1.0 +_cell_length_c 1.0 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1 + +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_Hall 'P 1' +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 + +_symmetry_equiv_pos_as_xyz 'x,y,z' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge diff --git a/Examples/NPTMC/FirstBead/Energy.data b/Examples/NPTMC/FirstBead/Energy.data new file mode 100644 index 0000000..217660c --- /dev/null +++ b/Examples/NPTMC/FirstBead/Energy.data @@ -0,0 +1 @@ +PosA PosB TypeA TypeB E diff --git a/Examples/NPTMC/Lambda/System_0/Lambda_Histogram.data b/Examples/NPTMC/Lambda/System_0/Lambda_Histogram.data new file mode 100644 index 0000000..e69de29 diff --git a/Examples/NPTMC/Movies/System_0/result_0.data b/Examples/NPTMC/Movies/System_0/result_0.data new file mode 100644 index 0000000..ab946ba --- /dev/null +++ b/Examples/NPTMC/Movies/System_0/result_0.data @@ -0,0 +1,353 @@ +# LAMMPS data file written by WriteLammpsdata function in RASPA(written by Zhao Li) +300 atoms +0 bonds +0 angles +0 dihedrals +0 impropers +0 56.471 xlo xhi +0 56.471 ylo yhi +0 56.471 zlo zhi +3.45785e-15 3.45785e-15 3.45785e-15 xy xz yz + +14 atom types +0 bond types +0 angle types +0 dihedral types +0 improper types + +Masses + +1 12 # C +2 1 # H +3 65.39 # Zn +4 14 # N +5 15.999 # O +6 12 # C_co2 +7 15.9994 # O_co2 +8 14 # N_n2 +9 0 # N_com +10 0 # Lw +11 1.00079 # Hw +12 15.9994 # Ow +13 15.0425 # CH3_sp3 +14 16 # CH4_sp3 + +Pair Coeffs + +1 0.104984 3.43 # C +2 0.0439967 2.57 # H +3 0.123982 2.46 # Zn +4 0.0689958 3.26 # N +5 0.0599937 3.12 # O +6 0.0536545 2.8 # C_co2 +7 0.156989 3.05 # O_co2 +8 0.0715394 3.31 # N_n2 +9 0 0 # N_com +10 0 0 # Lw +11 0 0 # Hw +12 0.155002 3.154 # Ow +13 0.194746 3.75 # CH3_sp3 +14 0.294106 3.73 # CH4_sp3 + +Atoms + +1 2 7 -0.35 51.7782581 55.11234123 39.82310651 # CO2 O_co2 +2 2 6 0.7 51.80265388 54.60530429 38.78007325 # CO2 C_co2 +3 2 7 -0.35 51.82704967 54.09826735 37.73703998 # CO2 O_co2 +4 3 7 -0.35 15.04840087 4.748897311 24.81051396 # CO2 O_co2 +5 3 6 0.7 15.54444108 5.580875378 25.44875891 # CO2 C_co2 +6 3 7 -0.35 16.04048128 6.412853446 26.08700386 # CO2 O_co2 +7 4 7 -0.35 52.24374897 53.31964721 43.01450453 # CO2 O_co2 +8 4 6 0.7 52.23447088 52.67632436 42.04928455 # CO2 C_co2 +9 4 7 -0.35 52.2251928 52.0330015 41.08406456 # CO2 O_co2 +10 5 7 -0.35 31.83298007 26.11948819 42.19809407 # CO2 O_co2 +11 5 6 0.7 32.98599854 26.15247133 42.07537279 # CO2 C_co2 +12 5 7 -0.35 34.13901701 26.18545447 41.95265151 # CO2 O_co2 +13 6 7 -0.35 2.878411551 18.02451993 51.63015066 # CO2 O_co2 +14 6 6 0.7 3.750938957 18.77523027 51.77412951 # CO2 C_co2 +15 6 7 -0.35 4.623466364 19.52594061 51.91810837 # CO2 O_co2 +16 7 7 -0.35 42.95867148 -0.746812406 -4.96532403 # CO2 O_co2 +17 7 6 0.7 42.79923921 -0.9941425012 -6.087379811 # CO2 C_co2 +18 7 7 -0.35 42.63980694 -1.241472596 -7.209435592 # CO2 O_co2 +19 8 7 -0.35 27.33573761 10.47369047 8.277018712 # CO2 O_co2 +20 8 6 0.7 27.42334924 11.33300512 9.051294202 # CO2 C_co2 +21 8 7 -0.35 27.51096086 12.19231977 9.825569691 # CO2 O_co2 +22 9 7 -0.35 34.99060683 28.11077942 50.67304199 # CO2 O_co2 +23 9 6 0.7 34.38877577 27.26897246 50.14886605 # CO2 C_co2 +24 9 7 -0.35 33.7869447 26.4271655 49.62469011 # CO2 O_co2 +25 10 7 -0.35 18.87671561 23.73940716 12.58708294 # CO2 O_co2 +26 10 6 0.7 19.35641472 24.11881749 13.57274848 # CO2 C_co2 +27 10 7 -0.35 19.83611384 24.49822782 14.55841402 # CO2 O_co2 +28 11 7 -0.35 42.03471762 6.178031626 16.78066504 # CO2 O_co2 +29 11 6 0.7 42.67486708 6.324769637 15.8244869 # CO2 C_co2 +30 11 7 -0.35 43.31501653 6.471507647 14.86830876 # CO2 O_co2 +31 12 7 -0.35 49.60686299 23.75744833 40.43913442 # CO2 O_co2 +32 12 6 0.7 48.92044679 24.06978512 39.55772728 # CO2 C_co2 +33 12 7 -0.35 48.23403059 24.3821219 38.67632015 # CO2 O_co2 +34 13 7 -0.35 16.67973171 39.69020707 4.400447655 # CO2 O_co2 +35 13 6 0.7 17.2809877 39.3016479 5.313197901 # CO2 C_co2 +36 13 7 -0.35 17.88224368 38.91308872 6.225948146 # CO2 O_co2 +37 14 7 -0.35 -0.2720616202 54.08994553 51.72686243 # CO2 O_co2 +38 14 6 0.7 0.636193943 53.95812784 51.0174289 # CO2 C_co2 +39 14 7 -0.35 1.544449506 53.82631015 50.30799538 # CO2 O_co2 +40 15 7 -0.35 13.57525468 36.86586587 23.19883272 # CO2 O_co2 +41 15 6 0.7 13.85146241 35.84727686 22.71739143 # CO2 C_co2 +42 15 7 -0.35 14.12767015 34.82868785 22.23595014 # CO2 O_co2 +43 16 7 -0.35 33.22671664 34.26381742 16.13676869 # CO2 O_co2 +44 16 6 0.7 33.57213712 34.80933363 17.10045783 # CO2 C_co2 +45 16 7 -0.35 33.91755761 35.35484983 18.06414697 # CO2 O_co2 +46 17 7 -0.35 5.005114063 8.804418418 55.55832959 # CO2 O_co2 +47 17 6 0.7 4.795030207 8.065750542 54.68894213 # CO2 C_co2 +48 17 7 -0.35 4.584946352 7.327082667 53.81955468 # CO2 O_co2 +49 18 7 -0.35 38.18656565 58.05600972 14.33313456 # CO2 O_co2 +50 18 6 0.7 37.82529368 59.08606322 13.94061404 # CO2 C_co2 +51 18 7 -0.35 37.46402171 60.11611672 13.54809353 # CO2 O_co2 +52 19 7 -0.35 38.0462746 17.56180866 32.11503286 # CO2 O_co2 +53 19 6 0.7 39.02286196 18.12834849 32.38132174 # CO2 C_co2 +54 19 7 -0.35 39.99944932 18.69488831 32.64761061 # CO2 O_co2 +55 20 7 -0.35 18.59706094 51.82260462 50.23158166 # CO2 O_co2 +56 20 6 0.7 17.8664625 52.70438442 50.04640519 # CO2 C_co2 +57 20 7 -0.35 17.13586407 53.58616421 49.86122872 # CO2 O_co2 +58 21 7 -0.35 31.5591716 5.715548195 46.77155484 # CO2 O_co2 +59 21 6 0.7 32.5311615 6.044169158 46.23040431 # CO2 C_co2 +60 21 7 -0.35 33.5031514 6.372790122 45.68925377 # CO2 O_co2 +61 22 7 -0.35 20.86980154 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46.36030267 43.74569696 29.25851817 # CO2 O_co2 +284 96 6 0.7 45.34030593 43.26251887 29.52637186 # CO2 C_co2 +285 96 7 -0.35 44.3203092 42.77934077 29.79422554 # CO2 O_co2 +286 97 7 -0.35 23.04089017 38.47861493 -2.968925968 # CO2 O_co2 +287 97 6 0.7 23.02008313 39.53288227 -3.452338272 # CO2 C_co2 +288 97 7 -0.35 22.99927609 40.5871496 -3.935750576 # CO2 O_co2 +289 98 7 -0.35 36.12418844 11.84825297 11.4832103 # CO2 O_co2 +290 98 6 0.7 35.78602694 10.94874432 12.13292637 # CO2 C_co2 +291 98 7 -0.35 35.44786545 10.04923566 12.78264245 # CO2 O_co2 +292 99 7 -0.35 53.85996159 49.97816555 5.826638222 # CO2 O_co2 +293 99 6 0.7 54.31508445 50.26280262 4.798316817 # CO2 C_co2 +294 99 7 -0.35 54.77020732 50.5474397 3.769995411 # CO2 O_co2 +295 100 7 -0.35 20.53856881 19.41842598 4.956368747 # CO2 O_co2 +296 100 6 0.7 20.2171774 18.31215517 4.820455352 # CO2 C_co2 +297 100 7 -0.35 19.89578598 17.20588436 4.684541958 # CO2 O_co2 +298 101 7 -0.35 9.490194023 57.53900235 15.02448563 # CO2 O_co2 +299 101 6 0.7 8.91977908 56.92784869 15.82867341 # CO2 C_co2 +300 101 7 -0.35 8.349364138 56.31669502 16.6328612 # CO2 O_co2 diff --git a/Examples/NPTMC/Movies/System_0/result_5000.data b/Examples/NPTMC/Movies/System_0/result_5000.data new file mode 100644 index 0000000..6cc0a7a --- /dev/null +++ b/Examples/NPTMC/Movies/System_0/result_5000.data @@ -0,0 +1,353 @@ +# LAMMPS data file written by WriteLammpsdata function in RASPA(written by Zhao Li) +300 atoms +0 bonds +0 angles +0 dihedrals +0 impropers +0 58.4182 xlo xhi +0 58.4182 ylo yhi +0 58.4182 zlo zhi +3.57708e-15 3.57708e-15 3.57708e-15 xy xz yz + +14 atom types +0 bond types +0 angle types +0 dihedral types +0 improper types + +Masses + +1 12 # C +2 1 # H +3 65.39 # Zn +4 14 # N +5 15.999 # O +6 12 # C_co2 +7 15.9994 # O_co2 +8 14 # N_n2 +9 0 # N_com +10 0 # Lw +11 1.00079 # Hw +12 15.9994 # Ow +13 15.0425 # CH3_sp3 +14 16 # CH4_sp3 + +Pair Coeffs + +1 0.104984 3.43 # C +2 0.0439967 2.57 # H +3 0.123982 2.46 # Zn +4 0.0689958 3.26 # N +5 0.0599937 3.12 # O +6 0.0536545 2.8 # C_co2 +7 0.156989 3.05 # O_co2 +8 0.0715394 3.31 # N_n2 +9 0 0 # N_com +10 0 0 # Lw +11 0 0 # Hw +12 0.155002 3.154 # Ow +13 0.194746 3.75 # CH3_sp3 +14 0.294106 3.73 # CH4_sp3 + +Atoms + +1 2 7 -0.35 34.40883025 62.01159848 8.603827587 # CO2 O_co2 +2 2 6 0.7 34.97745829 62.96997554 8.281685439 # CO2 C_co2 +3 2 7 -0.35 35.54608634 63.9283526 7.959543291 # CO2 O_co2 +4 3 7 -0.35 48.05007519 52.38257135 27.39534259 # CO2 O_co2 +5 3 6 0.7 47.96089637 53.31870708 28.07453111 # CO2 C_co2 +6 3 7 -0.35 47.87171755 54.2548428 28.75371964 # CO2 O_co2 +7 4 7 -0.35 28.30708065 45.86356759 56.67528888 # CO2 O_co2 +8 4 6 0.7 29.08825419 45.79187446 55.8207551 # CO2 C_co2 +9 4 7 -0.35 29.86942774 45.72018133 54.96622132 # CO2 O_co2 +10 5 7 -0.35 48.65156548 38.01737287 30.13391016 # CO2 O_co2 +11 5 6 0.7 49.00579743 37.01311058 29.6739352 # CO2 C_co2 +12 5 7 -0.35 49.36002937 36.00884828 29.21396024 # CO2 O_co2 +13 6 7 -0.35 42.66966043 44.65778132 14.23510718 # CO2 O_co2 +14 6 6 0.7 41.90949833 45.12931219 13.49658688 # CO2 C_co2 +15 6 7 -0.35 41.14933623 45.60084306 12.75806659 # CO2 O_co2 +16 7 7 -0.35 48.21168459 39.76477208 10.26064153 # CO2 O_co2 +17 7 6 0.7 49.30851452 39.46811355 10.02706537 # CO2 C_co2 +18 7 7 -0.35 50.40534445 39.17145503 9.793489209 # CO2 O_co2 +19 8 7 -0.35 36.13411685 32.64164997 45.49419465 # CO2 O_co2 +20 8 6 0.7 36.53766633 32.03935956 46.3997299 # CO2 C_co2 +21 8 7 -0.35 36.9412158 31.43706916 47.30526515 # CO2 O_co2 +22 9 7 -0.35 16.50014614 48.13296766 20.01418793 # CO2 O_co2 +23 9 6 0.7 16.06469451 48.89985019 20.76776147 # CO2 C_co2 +24 9 7 -0.35 15.62924289 49.66673271 21.521335 # CO2 O_co2 +25 10 7 -0.35 55.49125889 11.52234684 53.41875332 # CO2 O_co2 +26 10 6 0.7 54.63970188 11.33095612 54.18283464 # CO2 C_co2 +27 10 7 -0.35 53.78814487 11.13956541 54.94691596 # CO2 O_co2 +28 11 7 -0.35 47.69204118 43.06734144 11.90915599 # CO2 O_co2 +29 11 6 0.7 46.86794345 42.67257351 11.19457835 # CO2 C_co2 +30 11 7 -0.35 46.04384572 42.27780557 10.48000071 # CO2 O_co2 +31 12 7 -0.35 24.65632288 13.82431572 25.28287414 # CO2 O_co2 +32 12 6 0.7 25.00173477 14.9308963 25.32494611 # CO2 C_co2 +33 12 7 -0.35 25.34714666 16.03747688 25.36701808 # CO2 O_co2 +34 13 7 -0.35 51.54604884 3.002076213 5.728216359 # CO2 O_co2 +35 13 6 0.7 50.67665723 2.314369116 6.070001633 # CO2 C_co2 +36 13 7 -0.35 49.80726562 1.626662018 6.411786907 # CO2 O_co2 +37 14 7 -0.35 5.985870479 23.22821895 52.11331586 # CO2 O_co2 +38 14 6 0.7 6.783404004 22.89068191 52.88507296 # CO2 C_co2 +39 14 7 -0.35 7.580937529 22.55314487 53.65683006 # CO2 O_co2 +40 15 7 -0.35 12.99884432 14.71868064 37.17390089 # CO2 O_co2 +41 15 6 0.7 13.1959718 14.93537991 36.0515007 # CO2 C_co2 +42 15 7 -0.35 13.39309929 15.15207918 34.92910051 # CO2 O_co2 +43 16 7 -0.35 33.89390122 42.54493203 15.44835571 # CO2 O_co2 +44 16 6 0.7 34.45452817 42.92792426 16.38889512 # CO2 C_co2 +45 16 7 -0.35 35.01515512 43.31091649 17.32943452 # CO2 O_co2 +46 17 7 -0.35 51.15845592 48.36483145 7.010743752 # CO2 O_co2 +47 17 6 0.7 51.31949819 47.25148161 6.727693375 # CO2 C_co2 +48 17 7 -0.35 51.48054046 46.13813177 6.444642998 # CO2 O_co2 +49 18 7 -0.35 8.68363125 41.88557228 57.20513176 # CO2 O_co2 +50 18 6 0.7 8.184945603 42.74219326 57.80772043 # CO2 C_co2 +51 18 7 -0.35 7.686259957 43.59881425 58.41030911 # CO2 O_co2 +52 19 7 -0.35 10.04280039 40.94081795 54.26825014 # CO2 O_co2 +53 19 6 0.7 9.208360483 40.16309775 54.47910868 # CO2 C_co2 +54 19 7 -0.35 8.373920573 39.38537754 54.68996722 # CO2 O_co2 +55 20 7 -0.35 34.15785999 16.95288341 49.53886932 # CO2 O_co2 +56 20 6 0.7 34.57744526 17.2144875 50.58820793 # CO2 C_co2 +57 20 7 -0.35 34.99703053 17.47609159 51.63754653 # CO2 O_co2 +58 21 7 -0.35 55.47131949 27.77658124 45.71748744 # CO2 O_co2 +59 21 6 0.7 56.03198476 26.81379378 46.04043445 # CO2 C_co2 +60 21 7 -0.35 56.59265004 25.85100633 46.36338146 # CO2 O_co2 +61 22 7 -0.35 16.56745446 17.68486624 58.33724884 # CO2 O_co2 +62 22 6 0.7 15.49270256 17.31481585 58.10579459 # CO2 C_co2 +63 22 7 -0.35 14.41795066 16.94476546 57.87434034 # CO2 O_co2 +64 23 7 -0.35 48.83408642 44.84433745 23.70375865 # CO2 O_co2 +65 23 6 0.7 49.31913912 44.10832445 22.94969715 # CO2 C_co2 +66 23 7 -0.35 49.80419182 43.37231145 22.19563565 # CO2 O_co2 +67 24 7 -0.35 45.21295028 22.71016956 42.97981287 # CO2 O_co2 +68 24 6 0.7 46.09524939 21.95934799 42.92137279 # CO2 C_co2 +69 24 7 -0.35 46.97754851 21.20852642 42.86293271 # CO2 O_co2 +70 25 7 -0.35 49.91734782 49.03696471 36.87905947 # CO2 O_co2 +71 25 6 0.7 49.50651674 49.01867888 35.79440125 # CO2 C_co2 +72 25 7 -0.35 49.09568567 49.00039304 34.70974303 # CO2 O_co2 +73 26 7 -0.35 25.74149103 48.77678649 24.32445709 # CO2 O_co2 +74 26 6 0.7 25.18039692 49.78503949 24.20529631 # CO2 C_co2 +75 26 7 -0.35 24.61930281 50.79329248 24.08613552 # CO2 O_co2 +76 27 7 -0.35 32.42752736 55.07087758 45.37436402 # CO2 O_co2 +77 27 6 0.7 31.78667863 55.99982914 45.64262118 # CO2 C_co2 +78 27 7 -0.35 31.1458299 56.9287807 45.91087833 # CO2 O_co2 +79 28 7 -0.35 41.1019821 51.4990247 19.42417309 # CO2 O_co2 +80 28 6 0.7 40.66402399 52.57315656 19.42995613 # CO2 C_co2 +81 28 7 -0.35 40.22606588 53.64728842 19.43573917 # CO2 O_co2 +82 29 7 -0.35 52.34628926 11.26547386 25.72240703 # CO2 O_co2 +83 29 6 0.7 52.3692985 12.41823342 25.849749 # CO2 C_co2 +84 29 7 -0.35 52.39230774 13.57099298 25.97709097 # CO2 O_co2 +85 30 7 -0.35 44.89325926 44.72515212 34.17568142 # CO2 O_co2 +86 30 6 0.7 45.61843196 44.15388785 33.47327008 # CO2 C_co2 +87 30 7 -0.35 46.34360465 43.58262358 32.77085873 # CO2 O_co2 +88 31 7 -0.35 20.8824449 24.81211219 26.73166527 # CO2 O_co2 +89 31 6 0.7 19.8578426 25.35490938 26.69758681 # CO2 C_co2 +90 31 7 -0.35 18.83324031 25.89770657 26.66350836 # CO2 O_co2 +91 32 7 -0.35 12.41047654 12.732765 32.62535516 # CO2 O_co2 +92 32 6 0.7 11.68523046 11.83659373 32.49692158 # CO2 C_co2 +93 32 7 -0.35 10.95998437 10.94042247 32.36848801 # CO2 O_co2 +94 33 7 -0.35 4.112992822 5.670271214 4.569927795 # CO2 O_co2 +95 33 6 0.7 3.792178028 5.455501904 5.663797993 # CO2 C_co2 +96 33 7 -0.35 3.471363234 5.240732595 6.757668192 # CO2 O_co2 +97 34 7 -0.35 42.20173059 7.145945715 13.01154165 # CO2 O_co2 +98 34 6 0.7 42.29604625 6.131243901 13.56569397 # CO2 C_co2 +99 34 7 -0.35 42.39036191 5.116542087 14.11984628 # CO2 O_co2 +100 35 7 -0.35 19.32244974 16.40110553 57.47455613 # CO2 O_co2 +101 35 6 0.7 19.46534971 17.0619802 58.41711874 # CO2 C_co2 +102 35 7 -0.35 19.60824968 17.72285488 59.35968134 # CO2 O_co2 +103 36 7 -0.35 30.82082351 48.82992079 28.18829213 # CO2 O_co2 +104 36 6 0.7 30.95397381 47.83675199 28.7726608 # CO2 C_co2 +105 36 7 -0.35 31.08712411 46.8435832 29.35702947 # CO2 O_co2 +106 37 7 -0.35 2.97980923 40.70487878 49.8649754 # CO2 O_co2 +107 37 6 0.7 3.295216567 41.82107808 49.85023339 # CO2 C_co2 +108 37 7 -0.35 3.610623904 42.93727739 49.83549138 # CO2 O_co2 +109 38 7 -0.35 34.11835338 19.25770028 48.07530128 # CO2 O_co2 +110 38 6 0.7 33.1383732 19.52219651 48.63679981 # CO2 C_co2 +111 38 7 -0.35 32.15839302 19.78669273 49.19829834 # CO2 O_co2 +112 39 7 -0.35 15.48257297 5.161477734 47.55762915 # CO2 O_co2 +113 39 6 0.7 15.61230892 5.051445942 46.4101704 # CO2 C_co2 +114 39 7 -0.35 15.74204486 4.94141415 45.26271165 # CO2 O_co2 +115 40 7 -0.35 10.80458288 51.52405742 42.69918343 # CO2 O_co2 +116 40 6 0.7 11.72606662 50.87303029 42.42968131 # CO2 C_co2 +117 40 7 -0.35 12.64755036 50.22200315 42.1601792 # CO2 O_co2 +118 41 7 -0.35 29.94851935 50.4014918 23.6029824 # CO2 O_co2 +119 41 6 0.7 29.17349322 50.91882493 24.29385208 # CO2 C_co2 +120 41 7 -0.35 28.39846709 51.43615807 24.98472177 # CO2 O_co2 +121 42 7 -0.35 30.74567099 52.25239608 35.01429986 # CO2 O_co2 +122 42 6 0.7 30.98998175 53.24315995 35.56593307 # CO2 C_co2 +123 42 7 -0.35 31.23429252 54.23392382 36.11756628 # CO2 O_co2 +124 43 7 -0.35 1.909998072 44.24491598 22.908868 # CO2 O_co2 +125 43 6 0.7 2.395743996 43.90896904 23.90726198 # CO2 C_co2 +126 43 7 -0.35 2.881489919 43.5730221 24.90565597 # CO2 O_co2 +127 44 7 -0.35 11.86561043 47.14438248 38.34459792 # CO2 O_co2 +128 44 6 0.7 11.36754723 48.1502426 38.63747755 # CO2 C_co2 +129 44 7 -0.35 10.86948403 49.15610272 38.93035717 # CO2 O_co2 +130 45 7 -0.35 53.07950946 4.630534544 43.78463595 # CO2 O_co2 +131 45 6 0.7 53.01106965 4.182667019 44.85249862 # CO2 C_co2 +132 45 7 -0.35 52.94262984 3.734799493 45.92036128 # CO2 O_co2 +133 46 7 -0.35 29.17657592 41.78209462 28.50284645 # CO2 O_co2 +134 46 6 0.7 28.11182625 41.73378683 28.96063953 # CO2 C_co2 +135 46 7 -0.35 27.04707658 41.68547904 29.41843261 # CO2 O_co2 +136 47 7 -0.35 1.134522909 10.81638549 52.67640214 # CO2 O_co2 +137 47 6 0.7 0.6272662886 10.23320324 53.54138144 # CO2 C_co2 +138 47 7 -0.35 0.1200096686 9.650020989 54.40636074 # CO2 O_co2 +139 48 7 -0.35 52.21779817 40.97874449 17.72242046 # CO2 O_co2 +140 48 6 0.7 51.86440733 40.3714237 16.79944897 # CO2 C_co2 +141 48 7 -0.35 51.5110165 39.76410291 15.87647748 # CO2 O_co2 +142 49 7 -0.35 26.7504222 14.66598153 39.23253451 # CO2 O_co2 +143 49 6 0.7 26.90256081 15.02003619 38.13841426 # CO2 C_co2 +144 49 7 -0.35 27.05469942 15.37409086 37.044294 # CO2 O_co2 +145 50 7 -0.35 10.63392858 6.674060249 57.09401122 # CO2 O_co2 +146 50 6 0.7 11.44817166 7.397944713 56.69576572 # CO2 C_co2 +147 50 7 -0.35 12.26241474 8.121829177 56.29752021 # CO2 O_co2 +148 51 7 -0.35 41.13742803 19.31931344 0.9252609417 # CO2 O_co2 +149 51 6 0.7 41.61172792 20.3756493 0.9945009167 # CO2 C_co2 +150 51 7 -0.35 42.08602781 21.43198515 1.063740892 # CO2 O_co2 +151 52 7 -0.35 46.78638699 34.76486253 62.06985241 # CO2 O_co2 +152 52 6 0.7 46.59099151 35.48567816 61.18224584 # CO2 C_co2 +153 52 7 -0.35 46.39559603 36.20649379 60.29463926 # CO2 O_co2 +154 53 7 -0.35 34.18645795 37.06514057 20.85355784 # CO2 O_co2 +155 53 6 0.7 35.17724884 36.76025772 20.33300058 # CO2 C_co2 +156 53 7 -0.35 36.16803973 36.45537488 19.81244331 # CO2 O_co2 +157 54 7 -0.35 9.246591373 14.18087795 58.38484755 # CO2 O_co2 +158 54 6 0.7 8.511191241 13.99294211 57.507655 # CO2 C_co2 +159 54 7 -0.35 7.775791109 13.80500627 56.63046245 # CO2 O_co2 +160 55 7 -0.35 52.84334202 52.28741479 28.79919974 # CO2 O_co2 +161 55 6 0.7 52.70710469 52.80175799 29.82997153 # CO2 C_co2 +162 55 7 -0.35 52.57086737 53.31610118 30.86074331 # CO2 O_co2 +163 56 7 -0.35 26.61260381 6.864592914 27.63239623 # CO2 O_co2 +164 56 6 0.7 26.54413827 6.718781317 26.4836354 # CO2 C_co2 +165 56 7 -0.35 26.47567273 6.57296972 25.33487457 # CO2 O_co2 +166 57 7 -0.35 31.21851678 38.73528463 8.535230565 # CO2 O_co2 +167 57 6 0.7 31.26330221 37.58529535 8.680554063 # CO2 C_co2 +168 57 7 -0.35 31.30808764 36.43530607 8.825877561 # CO2 O_co2 +169 58 7 -0.35 19.05817917 33.05953488 27.40655183 # CO2 O_co2 +170 58 6 0.7 18.66167081 33.7232753 26.54178031 # CO2 C_co2 +171 58 7 -0.35 18.26516244 34.38701571 25.6770088 # CO2 O_co2 +172 59 7 -0.35 14.71050245 54.48360137 29.09507596 # CO2 O_co2 +173 59 6 0.7 14.74432079 55.5986715 29.41299881 # CO2 C_co2 +174 59 7 -0.35 14.77813913 56.71374162 29.73092166 # CO2 O_co2 +175 60 7 -0.35 15.60295607 39.5453818 22.5232101 # CO2 O_co2 +176 60 6 0.7 14.59411366 39.05572127 22.22644493 # CO2 C_co2 +177 60 7 -0.35 13.58527126 38.56606075 21.92967976 # CO2 O_co2 +178 61 7 -0.35 36.73851694 3.492333832 6.296760317 # CO2 O_co2 +179 61 6 0.7 37.84293801 3.224648538 6.529566398 # CO2 C_co2 +180 61 7 -0.35 38.94735909 2.956963244 6.762372479 # CO2 O_co2 +181 62 7 -0.35 51.70066834 18.9952909 16.79827275 # CO2 O_co2 +182 62 6 0.7 50.80780111 18.52327788 17.36887929 # CO2 C_co2 +183 62 7 -0.35 49.91493388 18.05126486 17.93948583 # CO2 O_co2 +184 63 7 -0.35 46.71073442 30.62179928 48.45120339 # CO2 O_co2 +185 63 6 0.7 46.41076254 30.84532553 47.35318113 # CO2 C_co2 +186 63 7 -0.35 46.11079066 31.06885177 46.25515886 # CO2 O_co2 +187 64 7 -0.35 -1.398229408 48.0917238 40.95683762 # CO2 O_co2 +188 64 6 0.7 -1.813140539 47.1962727 40.34723441 # CO2 C_co2 +189 64 7 -0.35 -2.22805167 46.3008216 39.73763119 # CO2 O_co2 +190 65 7 -0.35 9.320353822 7.799103206 0.9697901194 # CO2 O_co2 +191 65 6 0.7 9.305168972 6.67322397 1.248654542 # CO2 C_co2 +192 65 7 -0.35 9.289984121 5.547344734 1.527518964 # CO2 O_co2 +193 66 7 -0.35 40.35653516 34.39946928 19.79034138 # CO2 O_co2 +194 66 6 0.7 40.30944429 35.53517988 19.55894583 # CO2 C_co2 +195 66 7 -0.35 40.26235342 36.67089047 19.32755028 # CO2 O_co2 +196 67 7 -0.35 13.89458705 18.70294247 30.30924176 # CO2 O_co2 +197 67 6 0.7 13.10233366 17.88676061 30.53679776 # CO2 C_co2 +198 67 7 -0.35 12.31008027 17.07057875 30.76435377 # CO2 O_co2 +199 68 7 -0.35 2.297279146 16.60997175 5.550542732 # CO2 O_co2 +200 68 6 0.7 2.715437265 16.07112338 4.612253747 # CO2 C_co2 +201 68 7 -0.35 3.133595384 15.532275 3.673964762 # CO2 O_co2 +202 69 7 -0.35 45.32526567 54.11594465 7.07897132 # CO2 O_co2 +203 69 6 0.7 45.71747048 53.02452074 7.055112423 # CO2 C_co2 +204 69 7 -0.35 46.10967528 51.93309683 7.031253526 # CO2 O_co2 +205 70 7 -0.35 25.26729801 6.983837997 11.04224871 # CO2 O_co2 +206 70 6 0.7 24.17302685 6.685318362 10.79923296 # CO2 C_co2 +207 70 7 -0.35 23.07875569 6.386798728 10.55621721 # CO2 O_co2 +208 71 7 -0.35 6.617727649 54.30629497 52.34282811 # CO2 O_co2 +209 71 6 0.7 5.713256517 54.13708718 53.04915713 # CO2 C_co2 +210 71 7 -0.35 4.808785386 53.96787939 53.75548616 # CO2 O_co2 +211 72 7 -0.35 62.93723683 49.48838106 18.83478503 # CO2 O_co2 +212 72 6 0.7 63.01066043 50.20293652 17.92395054 # CO2 C_co2 +213 72 7 -0.35 63.08408404 50.91749198 17.01311605 # CO2 O_co2 +214 73 7 -0.35 35.35609089 10.14760052 32.36803406 # CO2 O_co2 +215 73 6 0.7 34.52158521 9.675871738 33.02123558 # CO2 C_co2 +216 73 7 -0.35 33.68707953 9.20414295 33.6744371 # CO2 O_co2 +217 74 7 -0.35 22.2877345 20.75095595 48.68418365 # CO2 O_co2 +218 74 6 0.7 22.11266902 19.62574749 48.90522209 # CO2 C_co2 +219 74 7 -0.35 21.93760354 18.50053903 49.12626054 # CO2 O_co2 +220 75 7 -0.35 43.1209612 37.83505372 4.018961387 # CO2 O_co2 +221 75 6 0.7 43.39045625 38.74134041 4.690985839 # CO2 C_co2 +222 75 7 -0.35 43.65995129 39.64762709 5.363010291 # CO2 O_co2 +223 76 7 -0.35 4.647165376 50.97568002 5.125270194 # CO2 O_co2 +224 76 6 0.7 4.054893218 51.8725215 5.561720698 # CO2 C_co2 +225 76 7 -0.35 3.46262106 52.76936299 5.998171201 # CO2 O_co2 +226 77 7 -0.35 29.40794264 9.154919751 51.65125318 # CO2 O_co2 +227 77 6 0.7 28.33171934 9.341099168 51.26050948 # CO2 C_co2 +228 77 7 -0.35 27.25549604 9.527278584 50.86976578 # CO2 O_co2 +229 78 7 -0.35 21.25054695 29.47736553 50.78810466 # CO2 O_co2 +230 78 6 0.7 21.78114839 29.12719483 49.81782501 # CO2 C_co2 +231 78 7 -0.35 22.31174984 28.77702413 48.84754537 # CO2 O_co2 +232 79 7 -0.35 19.84206094 22.91665404 51.14132892 # CO2 O_co2 +233 79 6 0.7 20.88904025 23.28914242 50.80863278 # CO2 C_co2 +234 79 7 -0.35 21.93601956 23.6616308 50.47593664 # CO2 O_co2 +235 80 7 -0.35 12.48434327 43.40444675 10.15013398 # CO2 O_co2 +236 80 6 0.7 13.40286355 42.74033595 9.903400679 # CO2 C_co2 +237 80 7 -0.35 14.32138384 42.07622514 9.656667377 # CO2 O_co2 +238 81 7 -0.35 38.15531029 5.374525556 4.102669384 # CO2 O_co2 +239 81 6 0.7 37.48811606 6.306660887 3.924974174 # CO2 C_co2 +240 81 7 -0.35 36.82092184 7.238796218 3.747278963 # CO2 O_co2 +241 82 7 -0.35 47.87318095 45.51998829 3.116318811 # CO2 O_co2 +242 82 6 0.7 47.50965355 44.43662081 2.916912873 # CO2 C_co2 +243 82 7 -0.35 47.14612616 43.35325333 2.717506935 # CO2 O_co2 +244 83 7 -0.35 58.97050066 19.99370757 5.39320573 # CO2 O_co2 +245 83 6 0.7 59.65199657 20.73561124 5.968307698 # CO2 C_co2 +246 83 7 -0.35 60.33349247 21.47751491 6.543409665 # CO2 O_co2 +247 84 7 -0.35 14.14564289 35.27368868 13.16569806 # CO2 O_co2 +248 84 6 0.7 14.15684217 34.38943479 12.41498531 # CO2 C_co2 +249 84 7 -0.35 14.16804144 33.5051809 11.66427255 # CO2 O_co2 +250 85 7 -0.35 55.64860027 12.72160827 40.07114174 # CO2 O_co2 +251 85 6 0.7 55.36404906 12.10115969 41.0090512 # CO2 C_co2 +252 85 7 -0.35 55.07949786 11.4807111 41.94696067 # CO2 O_co2 +253 86 7 -0.35 40.8430201 24.77466305 49.9186753 # CO2 O_co2 +254 86 6 0.7 39.7114266 24.59707413 49.73548597 # CO2 C_co2 +255 86 7 -0.35 38.5798331 24.41948521 49.55229664 # CO2 O_co2 +256 87 7 -0.35 43.16375621 57.44128969 14.39659385 # CO2 O_co2 +257 87 6 0.7 43.54978879 57.41974968 15.49026422 # CO2 C_co2 +258 87 7 -0.35 43.93582138 57.39820967 16.58393458 # CO2 O_co2 +259 88 7 -0.35 14.81366326 1.80718265 46.06720135 # CO2 O_co2 +260 88 6 0.7 14.39510369 0.7953517479 45.68430958 # CO2 C_co2 +261 88 7 -0.35 13.97654412 -0.2164791546 45.3014178 # CO2 O_co2 +262 89 7 -0.35 10.05057602 32.01515884 47.43761682 # CO2 O_co2 +263 89 6 0.7 9.3096553 32.89437594 47.28394909 # CO2 C_co2 +264 89 7 -0.35 8.568734578 33.77359304 47.13028135 # CO2 O_co2 +265 90 7 -0.35 37.81052265 42.61431144 25.19894183 # CO2 O_co2 +266 90 6 0.7 37.68499135 43.74027441 25.44803875 # CO2 C_co2 +267 90 7 -0.35 37.55946005 44.86623738 25.69713566 # CO2 O_co2 +268 91 7 -0.35 2.942391512 52.16198826 12.04169496 # CO2 O_co2 +269 91 6 0.7 3.407627818 53.22147747 12.12316757 # CO2 C_co2 +270 91 7 -0.35 3.872864123 54.28096668 12.20464017 # CO2 O_co2 +271 92 7 -0.35 52.46997068 47.73785215 31.41731366 # CO2 O_co2 +272 92 6 0.7 51.9798455 48.78172504 31.29198731 # CO2 C_co2 +273 92 7 -0.35 51.48972031 49.82559793 31.16666097 # CO2 O_co2 +274 93 7 -0.35 38.64863722 8.858376633 58.06771344 # CO2 O_co2 +275 93 6 0.7 37.68612739 8.739210473 58.70408931 # CO2 C_co2 +276 93 7 -0.35 36.72361756 8.620044313 59.34046519 # CO2 O_co2 +277 94 7 -0.35 15.28160464 11.36697759 2.776788414 # CO2 O_co2 +278 94 6 0.7 15.92196606 12.32799015 2.88629695 # CO2 C_co2 +279 94 7 -0.35 16.56232748 13.28900271 2.995805486 # CO2 O_co2 +280 95 7 -0.35 13.22643002 10.42021917 57.67154406 # CO2 O_co2 +281 95 6 0.7 12.26403241 10.81584852 57.15883726 # CO2 C_co2 +282 95 7 -0.35 11.3016348 11.21147786 56.64613046 # CO2 O_co2 +283 96 7 -0.35 7.440484671 10.46850061 1.645808165 # CO2 O_co2 +284 96 6 0.7 7.626182241 10.70368024 0.5251802366 # CO2 C_co2 +285 96 7 -0.35 7.81187981 10.93885988 -0.5954476913 # CO2 O_co2 +286 97 7 -0.35 12.10694756 32.00498664 32.79910414 # CO2 O_co2 +287 97 6 0.7 11.42479485 32.11307811 31.86712565 # CO2 C_co2 +288 97 7 -0.35 10.74264213 32.22116958 30.93514716 # CO2 O_co2 +289 98 7 -0.35 15.56760046 24.00457655 56.69996504 # CO2 O_co2 +290 98 6 0.7 16.57215776 24.21784598 57.23939137 # CO2 C_co2 +291 98 7 -0.35 17.57671507 24.43111541 57.7788177 # CO2 O_co2 +292 99 7 -0.35 17.13094168 24.38085449 50.77053439 # CO2 O_co2 +293 99 6 0.7 16.78377616 25.48763577 50.7599848 # CO2 C_co2 +294 99 7 -0.35 16.43661064 26.59441706 50.74943521 # CO2 O_co2 +295 100 7 -0.35 22.40069171 31.4934293 45.64677103 # CO2 O_co2 +296 100 6 0.7 21.71427084 31.97726776 46.44697521 # CO2 C_co2 +297 100 7 -0.35 21.02784997 32.46110623 47.24717939 # CO2 O_co2 +298 101 7 -0.35 10.28348211 29.89864452 39.92012537 # CO2 O_co2 +299 101 6 0.7 10.72663041 30.78282362 40.52629935 # CO2 C_co2 +300 101 7 -0.35 11.16977871 31.66700272 41.13247334 # CO2 O_co2 diff --git a/Examples/NPTMC/Movies/System_0/result_9999.data b/Examples/NPTMC/Movies/System_0/result_9999.data new file mode 100644 index 0000000..00a36a6 --- /dev/null +++ b/Examples/NPTMC/Movies/System_0/result_9999.data @@ -0,0 +1,353 @@ +# LAMMPS data file written by WriteLammpsdata function in RASPA(written by Zhao Li) +300 atoms +0 bonds +0 angles +0 dihedrals +0 impropers +0 56.7382 xlo xhi +0 56.7382 ylo yhi +0 56.7382 zlo zhi +3.47421e-15 3.47421e-15 3.47421e-15 xy xz yz + +14 atom types +0 bond types +0 angle types +0 dihedral types +0 improper types + +Masses + +1 12 # C +2 1 # H +3 65.39 # Zn +4 14 # N +5 15.999 # O +6 12 # C_co2 +7 15.9994 # O_co2 +8 14 # N_n2 +9 0 # N_com +10 0 # Lw +11 1.00079 # Hw +12 15.9994 # Ow +13 15.0425 # CH3_sp3 +14 16 # CH4_sp3 + +Pair Coeffs + +1 0.104984 3.43 # C +2 0.0439967 2.57 # H +3 0.123982 2.46 # Zn +4 0.0689958 3.26 # N +5 0.0599937 3.12 # O +6 0.0536545 2.8 # C_co2 +7 0.156989 3.05 # O_co2 +8 0.0715394 3.31 # N_n2 +9 0 0 # N_com +10 0 0 # Lw +11 0 0 # Hw +12 0.155002 3.154 # Ow +13 0.194746 3.75 # CH3_sp3 +14 0.294106 3.73 # CH4_sp3 + +Atoms + +1 2 7 -0.35 7.325027415 37.12480345 21.68152423 # CO2 O_co2 +2 2 6 0.7 6.323408881 37.371941 22.21188575 # CO2 C_co2 +3 2 7 -0.35 5.321790348 37.61907855 22.74224727 # CO2 O_co2 +4 3 7 -0.35 39.99526595 33.40159536 34.37954871 # CO2 O_co2 +5 3 6 0.7 39.85720348 34.54977363 34.28885467 # CO2 C_co2 +6 3 7 -0.35 39.719141 35.6979519 34.19816062 # CO2 O_co2 +7 4 7 -0.35 12.77043489 41.44977072 41.19609115 # CO2 O_co2 +8 4 6 0.7 13.80725666 41.86361155 40.88091438 # CO2 C_co2 +9 4 7 -0.35 14.84407842 42.27745238 40.56573761 # CO2 O_co2 +10 5 7 -0.35 6.355400132 44.32207497 22.02709236 # CO2 O_co2 +11 5 6 0.7 5.487981917 44.47452097 22.78203995 # CO2 C_co2 +12 5 7 -0.35 4.620563702 44.62696696 23.53698753 # CO2 O_co2 +13 6 7 -0.35 8.96525022 6.857488457 54.67289872 # CO2 O_co2 +14 6 6 0.7 8.342457384 7.528322747 53.96036069 # CO2 C_co2 +15 6 7 -0.35 7.719664548 8.199157037 53.24782267 # CO2 O_co2 +16 7 7 -0.35 53.75285297 53.05750039 30.95693026 # CO2 O_co2 +17 7 6 0.7 53.17277627 52.50357162 31.79494812 # CO2 C_co2 +18 7 7 -0.35 52.59269956 51.94964285 32.63296598 # CO2 O_co2 +19 8 7 -0.35 10.80202982 29.57833167 39.76004254 # CO2 O_co2 +20 8 6 0.7 10.87417239 30.66804675 40.15108794 # CO2 C_co2 +21 8 7 -0.35 10.94631496 31.75776182 40.54213333 # CO2 O_co2 +22 9 7 -0.35 30.35513147 12.94589319 4.625062936 # CO2 O_co2 +23 9 6 0.7 30.53386371 12.97418141 5.770861592 # CO2 C_co2 +24 9 7 -0.35 30.71259596 13.00246963 6.916660249 # CO2 O_co2 +25 10 7 -0.35 55.98728048 53.77234464 3.739900676 # CO2 O_co2 +26 10 6 0.7 55.26931409 54.02120371 4.61636712 # CO2 C_co2 +27 10 7 -0.35 54.55134771 54.27006279 5.492833564 # CO2 O_co2 +28 11 7 -0.35 32.27647446 36.81829531 16.90815008 # CO2 O_co2 +29 11 6 0.7 32.95062358 36.49311681 16.02193233 # CO2 C_co2 +30 11 7 -0.35 33.62477269 36.16793832 15.13571457 # CO2 O_co2 +31 12 7 -0.35 35.0449584 27.66537296 26.3725519 # CO2 O_co2 +32 12 6 0.7 35.56928058 27.19212689 25.4523756 # CO2 C_co2 +33 12 7 -0.35 36.09360276 26.71888083 24.53219931 # CO2 O_co2 +34 13 7 -0.35 48.1064625 13.35735248 54.42787108 # CO2 O_co2 +35 13 6 0.7 47.53123444 12.72699669 55.21359639 # CO2 C_co2 +36 13 7 -0.35 46.95600637 12.0966409 55.99932169 # CO2 O_co2 +37 14 7 -0.35 14.66178912 17.67572823 36.44638217 # CO2 O_co2 +38 14 6 0.7 13.74504561 18.25972007 36.85151779 # CO2 C_co2 +39 14 7 -0.35 12.8283021 18.84371191 37.25665341 # CO2 O_co2 +40 15 7 -0.35 36.84407169 47.50446221 1.687327982 # CO2 O_co2 +41 15 6 0.7 37.59000301 47.96837031 0.9297161121 # CO2 C_co2 +42 15 7 -0.35 38.33593434 48.4322784 0.172104242 # CO2 O_co2 +43 16 7 -0.35 10.54851708 18.22205437 34.81079364 # CO2 O_co2 +44 16 6 0.7 10.06238676 18.69756678 35.75056237 # CO2 C_co2 +45 16 7 -0.35 9.576256432 19.1730792 36.69033109 # CO2 O_co2 +46 17 7 -0.35 2.919455648 50.55400008 9.548521217 # CO2 O_co2 +47 17 6 0.7 3.804178698 50.08525765 10.13430757 # CO2 C_co2 +48 17 7 -0.35 4.688901749 49.61651521 10.72009392 # CO2 O_co2 +49 18 7 -0.35 29.52456469 20.25447794 45.47109447 # CO2 O_co2 +50 18 6 0.7 29.27612781 19.23530771 44.97594686 # CO2 C_co2 +51 18 7 -0.35 29.02769093 18.21613748 44.48079925 # CO2 O_co2 +52 19 7 -0.35 19.53438999 46.69590077 28.67123526 # CO2 O_co2 +53 19 6 0.7 20.07382594 47.69054601 28.41571676 # CO2 C_co2 +54 19 7 -0.35 20.6132619 48.68519124 28.16019826 # CO2 O_co2 +55 20 7 -0.35 41.06176387 42.45154253 39.31527253 # CO2 O_co2 +56 20 6 0.7 40.34610487 41.58277819 39.0347717 # CO2 C_co2 +57 20 7 -0.35 39.63044587 40.71401385 38.75427086 # CO2 O_co2 +58 21 7 -0.35 15.28918672 48.29533629 15.44788733 # CO2 O_co2 +59 21 6 0.7 15.64484051 47.28109473 15.01151084 # CO2 C_co2 +60 21 7 -0.35 16.00049431 46.26685317 14.57513435 # CO2 O_co2 +61 22 7 -0.35 49.52689402 15.970862 14.69871211 # CO2 O_co2 +62 22 6 0.7 50.1313334 15.79606568 15.67323727 # CO2 C_co2 +63 22 7 -0.35 50.73577278 15.62126935 16.64776243 # CO2 O_co2 +64 23 7 -0.35 47.73978489 15.62101732 39.84283393 # CO2 O_co2 +65 23 6 0.7 47.84494719 16.65349085 40.3610417 # CO2 C_co2 +66 23 7 -0.35 47.95010948 17.68596439 40.87924947 # CO2 O_co2 +67 24 7 -0.35 20.22932876 36.43442989 6.796213742 # CO2 O_co2 +68 24 6 0.7 20.59146645 36.85990129 7.812791519 # CO2 C_co2 +69 24 7 -0.35 20.95360415 37.28537269 8.829369297 # CO2 O_co2 +70 25 7 -0.35 6.465048291 56.03599338 53.69887867 # CO2 O_co2 +71 25 6 0.7 7.131035451 55.41375123 52.9813302 # CO2 C_co2 +72 25 7 -0.35 7.797022611 54.79150908 52.26378173 # CO2 O_co2 +73 26 7 -0.35 2.827289479 0.2654878586 24.8246557 # CO2 O_co2 +74 26 6 0.7 3.841566519 0.8006864046 24.65028654 # CO2 C_co2 +75 26 7 -0.35 4.855843558 1.335884951 24.47591738 # CO2 O_co2 +76 27 7 -0.35 16.62072277 28.61006056 47.79839272 # CO2 O_co2 +77 27 6 0.7 17.54939157 29.22907494 47.48217215 # CO2 C_co2 +78 27 7 -0.35 18.47806037 29.84808932 47.16595158 # CO2 O_co2 +79 28 7 -0.35 37.71291293 18.36989284 37.02387015 # CO2 O_co2 +80 28 6 0.7 38.2206638 18.65538184 36.02073253 # CO2 C_co2 +81 28 7 -0.35 38.72841468 18.94087083 35.01759491 # CO2 O_co2 +82 29 7 -0.35 60.30044767 32.73813168 33.75367756 # CO2 O_co2 +83 29 6 0.7 59.58673906 32.77414256 34.66741889 # CO2 C_co2 +84 29 7 -0.35 58.87303044 32.81015343 35.58116023 # CO2 O_co2 +85 30 7 -0.35 5.05522074 45.58097099 15.3539036 # CO2 O_co2 +86 30 6 0.7 4.163559236 46.32165451 15.30999822 # CO2 C_co2 +87 30 7 -0.35 3.271897732 47.06233804 15.26609285 # CO2 O_co2 +88 31 7 -0.35 56.04210284 51.08148911 53.06733447 # CO2 O_co2 +89 31 6 0.7 57.05806823 51.16038 53.62158221 # CO2 C_co2 +90 31 7 -0.35 58.07403362 51.23927089 54.17582994 # CO2 O_co2 +91 32 7 -0.35 28.99238567 37.25481564 14.93521959 # CO2 O_co2 +92 32 6 0.7 29.7373515 36.43902784 14.58150194 # CO2 C_co2 +93 32 7 -0.35 30.48231732 35.62324004 14.22778428 # CO2 O_co2 +94 33 7 -0.35 15.73241939 9.187082099 3.515949673 # CO2 O_co2 +95 33 6 0.7 16.41168133 10.03708782 3.918060971 # CO2 C_co2 +96 33 7 -0.35 17.09094327 10.88709353 4.320172268 # CO2 O_co2 +97 34 7 -0.35 25.15107652 29.14429342 27.03893523 # CO2 O_co2 +98 34 6 0.7 24.88194696 29.93380007 27.84506706 # CO2 C_co2 +99 34 7 -0.35 24.6128174 30.72330673 28.65119888 # CO2 O_co2 +100 35 7 -0.35 31.31553211 26.96701132 33.6083885 # CO2 O_co2 +101 35 6 0.7 32.31322239 27.55045048 33.70744833 # CO2 C_co2 +102 35 7 -0.35 33.31091267 28.13388964 33.80650816 # CO2 O_co2 +103 36 7 -0.35 17.98935842 25.01382007 43.07146966 # CO2 O_co2 +104 36 6 0.7 17.4494632 25.22861732 42.06748993 # CO2 C_co2 +105 36 7 -0.35 16.90956798 25.44341457 41.06351021 # CO2 O_co2 +106 37 7 -0.35 33.26134013 54.52922623 8.99973897 # CO2 O_co2 +107 37 6 0.7 32.86865462 54.19801522 10.03978578 # CO2 C_co2 +108 37 7 -0.35 32.47596912 53.86680421 11.07983258 # CO2 O_co2 +109 38 7 -0.35 11.05787229 34.54216486 35.78820243 # CO2 O_co2 +110 38 6 0.7 11.48404715 33.61119838 36.33343302 # CO2 C_co2 +111 38 7 -0.35 11.91022201 32.68023189 36.8786636 # CO2 O_co2 +112 39 7 -0.35 25.94891577 35.05318243 31.00307394 # CO2 O_co2 +113 39 6 0.7 25.12302656 35.78099597 31.36885317 # CO2 C_co2 +114 39 7 -0.35 24.29713734 36.50880952 31.7346324 # CO2 O_co2 +115 40 7 -0.35 53.22320019 3.700474312 16.507107 # CO2 O_co2 +116 40 6 0.7 52.39390209 4.290559321 15.95063208 # CO2 C_co2 +117 40 7 -0.35 51.56460399 4.880644329 15.39415715 # CO2 O_co2 +118 41 7 -0.35 8.03774463 31.17515629 42.19076821 # CO2 O_co2 +119 41 6 0.7 8.749760771 31.85026101 42.8095304 # CO2 C_co2 +120 41 7 -0.35 9.461776912 32.52536572 43.42829258 # CO2 O_co2 +121 42 7 -0.35 38.52204675 36.78232386 52.56960218 # CO2 O_co2 +122 42 6 0.7 37.67123472 36.19268626 52.04610778 # CO2 C_co2 +123 42 7 -0.35 36.82042269 35.60304865 51.52261338 # CO2 O_co2 +124 43 7 -0.35 -0.9165832893 34.56943121 44.83274166 # CO2 O_co2 +125 43 6 0.7 -0.1051137573 35.21757527 45.34948771 # CO2 C_co2 +126 43 7 -0.35 0.7063557747 35.86571933 45.86623376 # CO2 O_co2 +127 44 7 -0.35 12.0356249 16.50705522 39.12641376 # CO2 O_co2 +128 44 6 0.7 10.92310599 16.57995872 39.44670544 # CO2 C_co2 +129 44 7 -0.35 9.810587084 16.65286221 39.76699711 # CO2 O_co2 +130 45 7 -0.35 44.9339697 29.21884623 14.15971275 # CO2 O_co2 +131 45 6 0.7 44.81597136 28.20033994 14.70222665 # CO2 C_co2 +132 45 7 -0.35 44.69797301 27.18183366 15.24474056 # CO2 O_co2 +133 46 7 -0.35 19.60666001 36.7062735 44.14982813 # CO2 O_co2 +134 46 6 0.7 19.15109988 37.60716668 44.72119182 # CO2 C_co2 +135 46 7 -0.35 18.69553975 38.50805985 45.2925555 # CO2 O_co2 +136 47 7 -0.35 33.71557027 26.30402428 37.74756488 # CO2 O_co2 +137 47 6 0.7 32.82904454 27.00616772 37.48936589 # CO2 C_co2 +138 47 7 -0.35 31.9425188 27.70831116 37.2311669 # CO2 O_co2 +139 48 7 -0.35 -2.036957229 13.20263267 49.52016947 # CO2 O_co2 +140 48 6 0.7 -1.96207691 14.34095494 49.30989505 # CO2 C_co2 +141 48 7 -0.35 -1.88719659 15.47927722 49.09962062 # CO2 O_co2 +142 49 7 -0.35 25.64777709 -2.32595509 6.681226426 # CO2 O_co2 +143 49 6 0.7 26.11074383 -2.399528028 5.620166195 # CO2 C_co2 +144 49 7 -0.35 26.57371058 -2.473100967 4.559105964 # CO2 O_co2 +145 50 7 -0.35 13.42428853 31.84809947 43.86395709 # CO2 O_co2 +146 50 6 0.7 13.08335773 32.37011322 44.8421533 # CO2 C_co2 +147 50 7 -0.35 12.74242693 32.89212696 45.82034952 # CO2 O_co2 +148 51 7 -0.35 4.855039311 0.08276517863 7.320369135 # CO2 O_co2 +149 51 6 0.7 5.195820825 -0.3379203181 6.294458967 # CO2 C_co2 +150 51 7 -0.35 5.536602339 -0.7586058148 5.268548799 # CO2 O_co2 +151 52 7 -0.35 36.28648509 22.23026693 60.59398454 # CO2 O_co2 +152 52 6 0.7 36.77458428 23.130745 60.04946784 # CO2 C_co2 +153 52 7 -0.35 37.26268347 24.03122307 59.50495114 # CO2 O_co2 +154 53 7 -0.35 19.47446342 30.83498194 37.55902348 # CO2 O_co2 +155 53 6 0.7 18.95652573 30.18328363 38.36687857 # CO2 C_co2 +156 53 7 -0.35 18.43858804 29.53158532 39.17473367 # CO2 O_co2 +157 54 7 -0.35 54.77972148 50.1067864 26.90975933 # CO2 O_co2 +158 54 6 0.7 54.00414962 50.39152959 27.72401334 # CO2 C_co2 +159 54 7 -0.35 53.22857776 50.67627277 28.53826736 # CO2 O_co2 +160 55 7 -0.35 47.7293038 6.859087338 15.57638254 # CO2 O_co2 +161 55 6 0.7 47.44576122 5.763464867 15.32179463 # CO2 C_co2 +162 55 7 -0.35 47.16221864 4.667842396 15.06720672 # CO2 O_co2 +163 56 7 -0.35 20.46046937 7.912511881 4.81517384 # CO2 O_co2 +164 56 6 0.7 20.95046647 8.706295217 4.125673404 # CO2 C_co2 +165 56 7 -0.35 21.44046358 9.500078554 3.436172969 # CO2 O_co2 +166 57 7 -0.35 51.57419556 30.29045263 41.46940543 # CO2 O_co2 +167 57 6 0.7 52.24900098 31.12685142 41.03274227 # CO2 C_co2 +168 57 7 -0.35 52.92380639 31.9632502 40.5960791 # CO2 O_co2 +169 58 7 -0.35 11.84052465 40.47526729 43.60915329 # CO2 O_co2 +170 58 6 0.7 10.72309935 40.45003263 43.91951421 # CO2 C_co2 +171 58 7 -0.35 9.605674042 40.42479797 44.22987513 # CO2 O_co2 +172 59 7 -0.35 40.19828732 55.61893997 11.16081755 # CO2 O_co2 +173 59 6 0.7 40.11650627 54.58272962 11.67577384 # CO2 C_co2 +174 59 7 -0.35 40.03472521 53.54651928 12.19073012 # CO2 O_co2 +175 60 7 -0.35 36.29471168 21.88926727 15.88166427 # CO2 O_co2 +176 60 6 0.7 36.16080335 21.92165508 14.72987454 # CO2 C_co2 +177 60 7 -0.35 36.02689502 21.95404289 13.57808481 # CO2 O_co2 +178 61 7 -0.35 39.63007962 21.92627021 20.21821822 # CO2 O_co2 +179 61 6 0.7 39.40737717 21.63410278 21.31850991 # CO2 C_co2 +180 61 7 -0.35 39.18467472 21.34193535 22.4188016 # CO2 O_co2 +181 62 7 -0.35 16.88370314 48.32206741 31.82190583 # CO2 O_co2 +182 62 6 0.7 17.71936073 48.01424236 32.5652228 # CO2 C_co2 +183 62 7 -0.35 18.55501833 47.70641731 33.30853978 # CO2 O_co2 +184 63 7 -0.35 31.47635461 1.095131264 38.37607986 # CO2 O_co2 +185 63 6 0.7 30.71146343 1.655901437 39.04397079 # CO2 C_co2 +186 63 7 -0.35 29.94657225 2.216671611 39.71186172 # CO2 O_co2 +187 64 7 -0.35 29.4836338 43.93187378 6.66031975 # CO2 O_co2 +188 64 6 0.7 29.02643642 42.87888782 6.493613 # CO2 C_co2 +189 64 7 -0.35 28.56923905 41.82590187 6.32690625 # CO2 O_co2 +190 65 7 -0.35 -0.7766772352 28.85132875 50.32519104 # CO2 O_co2 +191 65 6 0.7 0.2798643302 28.44730148 50.06812707 # CO2 C_co2 +192 65 7 -0.35 1.336405896 28.0432742 49.8110631 # CO2 O_co2 +193 66 7 -0.35 40.52468851 52.97393324 3.41757254 # CO2 O_co2 +194 66 6 0.7 40.86536777 53.88191677 2.781095079 # CO2 C_co2 +195 66 7 -0.35 41.20604703 54.7899003 2.144617618 # CO2 O_co2 +196 67 7 -0.35 28.34530775 10.14842194 29.54241032 # CO2 O_co2 +197 67 6 0.7 28.51579516 9.610454451 28.52893855 # CO2 C_co2 +198 67 7 -0.35 28.68628257 9.072486959 27.51546679 # CO2 O_co2 +199 68 7 -0.35 26.24705067 9.444746422 16.20604104 # CO2 O_co2 +200 68 6 0.7 26.93221904 8.572369675 16.54530955 # CO2 C_co2 +201 68 7 -0.35 27.61738741 7.699992928 16.88457805 # CO2 O_co2 +202 69 7 -0.35 36.86997796 7.830565861 15.39493602 # CO2 O_co2 +203 69 6 0.7 37.49473604 7.867961723 14.41826878 # CO2 C_co2 +204 69 7 -0.35 38.11949411 7.905357585 13.44160154 # CO2 O_co2 +205 70 7 -0.35 46.27512977 4.133852653 51.1489136 # CO2 O_co2 +206 70 6 0.7 47.29537929 3.67232372 50.84612332 # CO2 C_co2 +207 70 7 -0.35 48.31562882 3.210794786 50.54333304 # CO2 O_co2 +208 71 7 -0.35 10.85846836 35.42868686 46.92374884 # CO2 O_co2 +209 71 6 0.7 11.49498646 35.8386775 46.04491303 # CO2 C_co2 +210 71 7 -0.35 12.13150455 36.24866814 45.16607721 # CO2 O_co2 +211 72 7 -0.35 21.82361825 47.42974558 33.7057478 # CO2 O_co2 +212 72 6 0.7 21.75296162 47.21273812 32.56841962 # CO2 C_co2 +213 72 7 -0.35 21.68230498 46.99573066 31.43109143 # CO2 O_co2 +214 73 7 -0.35 51.53514186 29.40662416 14.86591539 # CO2 O_co2 +215 73 6 0.7 51.85941173 30.43129644 15.30237359 # CO2 C_co2 +216 73 7 -0.35 52.1836816 31.45596873 15.73883178 # CO2 O_co2 +217 74 7 -0.35 38.83969521 48.62653126 4.567929624 # CO2 O_co2 +218 74 6 0.7 38.99325057 49.18726426 5.57172206 # CO2 C_co2 +219 74 7 -0.35 39.14680593 49.74799726 6.575514496 # CO2 O_co2 +220 75 7 -0.35 20.94807104 25.55715358 29.92200793 # CO2 O_co2 +221 75 6 0.7 20.59673176 24.97243988 28.98378056 # CO2 C_co2 +222 75 7 -0.35 20.24539248 24.38772618 28.04555319 # CO2 O_co2 +223 76 7 -0.35 11.6290128 50.48226348 5.521109634 # CO2 O_co2 +224 76 6 0.7 11.53528375 49.68831878 6.361625352 # CO2 C_co2 +225 76 7 -0.35 11.44155471 48.89437408 7.202141071 # CO2 O_co2 +226 77 7 -0.35 43.16448553 48.28176686 15.19387129 # CO2 O_co2 +227 77 6 0.7 43.58550812 49.24865285 14.71068245 # CO2 C_co2 +228 77 7 -0.35 44.0065307 50.21553884 14.2274936 # CO2 O_co2 +229 78 7 -0.35 9.404542751 56.10466122 4.185412944 # CO2 O_co2 +230 78 6 0.7 9.865255104 56.65301147 3.272913013 # CO2 C_co2 +231 78 7 -0.35 10.32596746 57.20136173 2.360413082 # CO2 O_co2 +232 79 7 -0.35 5.200715183 32.14307552 13.88984303 # CO2 O_co2 +233 79 6 0.7 6.315544325 32.40513671 14.07445049 # CO2 C_co2 +234 79 7 -0.35 7.430373467 32.6671979 14.25905796 # CO2 O_co2 +235 80 7 -0.35 6.333937266 2.624295311 6.609121183 # CO2 O_co2 +236 80 6 0.7 6.112076018 2.651059274 7.747392362 # CO2 C_co2 +237 80 7 -0.35 5.890214771 2.677823236 8.885663541 # CO2 O_co2 +238 81 7 -0.35 46.23258338 52.55266548 41.76897492 # CO2 O_co2 +239 81 6 0.7 45.18512048 52.05637741 41.81501434 # CO2 C_co2 +240 81 7 -0.35 44.13765758 51.56008934 41.86105376 # CO2 O_co2 +241 82 7 -0.35 35.55745629 31.07982302 34.60092934 # CO2 O_co2 +242 82 6 0.7 35.54263651 30.99160362 35.75747493 # CO2 C_co2 +243 82 7 -0.35 35.52781673 30.90338422 36.91402053 # CO2 O_co2 +244 83 7 -0.35 31.77786625 12.09564023 26.67548955 # CO2 O_co2 +245 83 6 0.7 32.861227 12.36255767 26.35818125 # CO2 C_co2 +246 83 7 -0.35 33.94458776 12.62947511 26.04087295 # CO2 O_co2 +247 84 7 -0.35 24.70156605 1.996538171 43.92531339 # CO2 O_co2 +248 84 6 0.7 25.45821893 1.869725346 44.79536794 # CO2 C_co2 +249 84 7 -0.35 26.21487181 1.742912521 45.66542249 # CO2 O_co2 +250 85 7 -0.35 27.71550828 28.33485286 30.46834673 # CO2 O_co2 +251 85 6 0.7 27.42059216 27.71220048 29.53511123 # CO2 C_co2 +252 85 7 -0.35 27.12567604 27.0895481 28.60187574 # CO2 O_co2 +253 86 7 -0.35 4.246802566 17.28040531 0.120269633 # CO2 O_co2 +254 86 6 0.7 4.431681755 17.73541571 -0.9306277061 # CO2 C_co2 +255 86 7 -0.35 4.616560944 18.19042612 -1.981525045 # CO2 O_co2 +256 87 7 -0.35 31.38387946 4.198575994 29.297559 # CO2 O_co2 +257 87 6 0.7 30.39767371 4.699308403 28.94789449 # CO2 C_co2 +258 87 7 -0.35 29.41146796 5.200040813 28.59822998 # CO2 O_co2 +259 88 7 -0.35 54.32864499 10.76272678 40.33543236 # CO2 O_co2 +260 88 6 0.7 53.50080483 10.49331728 39.56881695 # CO2 C_co2 +261 88 7 -0.35 52.67296466 10.22390779 38.80220155 # CO2 O_co2 +262 89 7 -0.35 55.38675659 0.5497752682 25.94767579 # CO2 O_co2 +263 89 6 0.7 56.36674729 -0.03224096471 26.16325716 # CO2 C_co2 +264 89 7 -0.35 57.346738 -0.6142571976 26.37883853 # CO2 O_co2 +265 90 7 -0.35 10.07185556 16.65155858 51.32584578 # CO2 O_co2 +266 90 6 0.7 10.62420515 17.65708421 51.49739209 # CO2 C_co2 +267 90 7 -0.35 11.17655474 18.66260984 51.66893841 # CO2 O_co2 +268 91 7 -0.35 56.58666339 38.29992905 34.8069247 # CO2 O_co2 +269 91 6 0.7 56.68817643 39.04056958 35.69391214 # CO2 C_co2 +270 91 7 -0.35 56.78968947 39.7812101 36.58089957 # CO2 O_co2 +271 92 7 -0.35 34.12263606 37.47662101 50.90778375 # CO2 O_co2 +272 92 6 0.7 33.97922232 38.34358021 51.66502496 # CO2 C_co2 +273 92 7 -0.35 33.83580859 39.21053941 52.42226616 # CO2 O_co2 +274 93 7 -0.35 35.77550811 19.69685485 39.66137899 # CO2 O_co2 +275 93 6 0.7 36.14470374 20.79652998 39.65834437 # CO2 C_co2 +276 93 7 -0.35 36.51389936 21.8962051 39.65530975 # CO2 O_co2 +277 94 7 -0.35 43.42112681 38.6764404 14.99582827 # CO2 O_co2 +278 94 6 0.7 42.36283267 38.45942216 14.57331601 # CO2 C_co2 +279 94 7 -0.35 41.30453854 38.24240393 14.15080375 # CO2 O_co2 +280 95 7 -0.35 33.59894901 6.903706175 25.36335962 # CO2 O_co2 +281 95 6 0.7 33.20214511 7.883152958 25.84172211 # CO2 C_co2 +282 95 7 -0.35 32.80534122 8.862599741 26.3200846 # CO2 O_co2 +283 96 7 -0.35 34.20752599 16.48970001 32.85669109 # CO2 O_co2 +284 96 6 0.7 35.30787737 16.42017889 33.21723743 # CO2 C_co2 +285 96 7 -0.35 36.40822874 16.35065777 33.57778377 # CO2 O_co2 +286 97 7 -0.35 49.71308898 9.781870142 51.78531961 # CO2 O_co2 +287 97 6 0.7 50.06462957 9.745788372 50.68045884 # CO2 C_co2 +288 97 7 -0.35 50.41617015 9.709706603 49.57559807 # CO2 O_co2 +289 98 7 -0.35 41.29384764 26.07184825 40.76575202 # CO2 O_co2 +290 98 6 0.7 40.88466335 27.0486088 41.23915149 # CO2 C_co2 +291 98 7 -0.35 40.47547907 28.02536934 41.71255096 # CO2 O_co2 +292 99 7 -0.35 34.91712928 32.90618323 32.12542391 # CO2 O_co2 +293 99 6 0.7 36.04919024 33.00582298 32.35803926 # CO2 C_co2 +294 99 7 -0.35 37.1812512 33.10546273 32.59065462 # CO2 O_co2 +295 100 7 -0.35 36.83410609 20.92109228 19.5915768 # CO2 O_co2 +296 100 6 0.7 36.60302619 20.20319914 18.71019634 # CO2 C_co2 +297 100 7 -0.35 36.37194628 19.485306 17.82881588 # CO2 O_co2 +298 101 7 -0.35 34.69669208 39.33066971 33.73892967 # CO2 O_co2 +299 101 6 0.7 34.34769418 38.72923242 34.66740888 # CO2 C_co2 +300 101 7 -0.35 33.99869629 38.12779512 35.59588809 # CO2 O_co2 diff --git a/Examples/NPTMC/Restart/System_0/previous_restartfile b/Examples/NPTMC/Restart/System_0/previous_restartfile new file mode 100644 index 0000000..981c6f9 --- /dev/null +++ b/Examples/NPTMC/Restart/System_0/previous_restartfile @@ -0,0 +1,1841 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 58.4182 0 0 +unit-cell-vector-b: 3.57708e-15 58.4182 0 +unit-cell-vector-c: 3.57708e-15 3.57708e-15 58.4182 + +cell-vector-a: 58.4182 0 0 +cell-vector-b: 3.57708e-15 58.4182 0 +cell-vector-c: 3.57708e-15 3.57708e-15 58.4182 + +cell-lengths: 58.4182 58.4182 58.4182 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 100, Cations 0) +======================================================================== +Components 0 (CO2) + +Maximum-translation-change component 0: 5 5 5 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 2.37604 2.37604 2.37604 + +Reactions: 0 + +Component: 0 Adsorbate 100 molecules of CO2 +------------------------------------------------------------------------ +Adsorbate-atom-position: 0 0 34.408830249517 62.0115984842678 8.60382758677079 +Adsorbate-atom-position: 0 1 34.9774582926153 62.9699755421557 8.28168543877401 +Adsorbate-atom-position: 0 2 35.5460863357136 63.9283526000437 7.95954329077706 +Adsorbate-atom-position: 1 0 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+Adsorbate-atom-charge: 68 1 0.7 +Adsorbate-atom-charge: 68 2 -0.35 +Adsorbate-atom-charge: 69 0 -0.35 +Adsorbate-atom-charge: 69 1 0.7 +Adsorbate-atom-charge: 69 2 -0.35 +Adsorbate-atom-charge: 70 0 -0.35 +Adsorbate-atom-charge: 70 1 0.7 +Adsorbate-atom-charge: 70 2 -0.35 +Adsorbate-atom-charge: 71 0 -0.35 +Adsorbate-atom-charge: 71 1 0.7 +Adsorbate-atom-charge: 71 2 -0.35 +Adsorbate-atom-charge: 72 0 -0.35 +Adsorbate-atom-charge: 72 1 0.7 +Adsorbate-atom-charge: 72 2 -0.35 +Adsorbate-atom-charge: 73 0 -0.35 +Adsorbate-atom-charge: 73 1 0.7 +Adsorbate-atom-charge: 73 2 -0.35 +Adsorbate-atom-charge: 74 0 -0.35 +Adsorbate-atom-charge: 74 1 0.7 +Adsorbate-atom-charge: 74 2 -0.35 +Adsorbate-atom-charge: 75 0 -0.35 +Adsorbate-atom-charge: 75 1 0.7 +Adsorbate-atom-charge: 75 2 -0.35 +Adsorbate-atom-charge: 76 0 -0.35 +Adsorbate-atom-charge: 76 1 0.7 +Adsorbate-atom-charge: 76 2 -0.35 +Adsorbate-atom-charge: 77 0 -0.35 +Adsorbate-atom-charge: 77 1 0.7 +Adsorbate-atom-charge: 77 2 -0.35 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+Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 100, Cations 0) +======================================================================== +Components 0 (CO2) + +Maximum-translation-change component 0: 5 5 5 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 3.14 3.14 3.14 + +Reactions: 0 + +Component: 0 Adsorbate 100 molecules of CO2 +------------------------------------------------------------------------ +Adsorbate-atom-position: 0 0 7.3250274148472 37.1248034476647 21.68152423056 +Adsorbate-atom-position: 0 1 6.32340888125172 37.3719410010128 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+Adsorbate-atom-fixed: 66 2 0 0 0 +Adsorbate-atom-fixed: 67 0 0 0 0 +Adsorbate-atom-fixed: 67 1 0 0 0 +Adsorbate-atom-fixed: 67 2 0 0 0 +Adsorbate-atom-fixed: 68 0 0 0 0 +Adsorbate-atom-fixed: 68 1 0 0 0 +Adsorbate-atom-fixed: 68 2 0 0 0 +Adsorbate-atom-fixed: 69 0 0 0 0 +Adsorbate-atom-fixed: 69 1 0 0 0 +Adsorbate-atom-fixed: 69 2 0 0 0 +Adsorbate-atom-fixed: 70 0 0 0 0 +Adsorbate-atom-fixed: 70 1 0 0 0 +Adsorbate-atom-fixed: 70 2 0 0 0 +Adsorbate-atom-fixed: 71 0 0 0 0 +Adsorbate-atom-fixed: 71 1 0 0 0 +Adsorbate-atom-fixed: 71 2 0 0 0 +Adsorbate-atom-fixed: 72 0 0 0 0 +Adsorbate-atom-fixed: 72 1 0 0 0 +Adsorbate-atom-fixed: 72 2 0 0 0 +Adsorbate-atom-fixed: 73 0 0 0 0 +Adsorbate-atom-fixed: 73 1 0 0 0 +Adsorbate-atom-fixed: 73 2 0 0 0 +Adsorbate-atom-fixed: 74 0 0 0 0 +Adsorbate-atom-fixed: 74 1 0 0 0 +Adsorbate-atom-fixed: 74 2 0 0 0 +Adsorbate-atom-fixed: 75 0 0 0 0 +Adsorbate-atom-fixed: 75 1 0 0 0 +Adsorbate-atom-fixed: 75 2 0 0 0 +Adsorbate-atom-fixed: 76 0 0 0 0 +Adsorbate-atom-fixed: 76 1 0 0 0 +Adsorbate-atom-fixed: 76 2 0 0 0 +Adsorbate-atom-fixed: 77 0 0 0 0 +Adsorbate-atom-fixed: 77 1 0 0 0 +Adsorbate-atom-fixed: 77 2 0 0 0 +Adsorbate-atom-fixed: 78 0 0 0 0 +Adsorbate-atom-fixed: 78 1 0 0 0 +Adsorbate-atom-fixed: 78 2 0 0 0 +Adsorbate-atom-fixed: 79 0 0 0 0 +Adsorbate-atom-fixed: 79 1 0 0 0 +Adsorbate-atom-fixed: 79 2 0 0 0 +Adsorbate-atom-fixed: 80 0 0 0 0 +Adsorbate-atom-fixed: 80 1 0 0 0 +Adsorbate-atom-fixed: 80 2 0 0 0 +Adsorbate-atom-fixed: 81 0 0 0 0 +Adsorbate-atom-fixed: 81 1 0 0 0 +Adsorbate-atom-fixed: 81 2 0 0 0 +Adsorbate-atom-fixed: 82 0 0 0 0 +Adsorbate-atom-fixed: 82 1 0 0 0 +Adsorbate-atom-fixed: 82 2 0 0 0 +Adsorbate-atom-fixed: 83 0 0 0 0 +Adsorbate-atom-fixed: 83 1 0 0 0 +Adsorbate-atom-fixed: 83 2 0 0 0 +Adsorbate-atom-fixed: 84 0 0 0 0 +Adsorbate-atom-fixed: 84 1 0 0 0 +Adsorbate-atom-fixed: 84 2 0 0 0 +Adsorbate-atom-fixed: 85 0 0 0 0 +Adsorbate-atom-fixed: 85 1 0 0 0 +Adsorbate-atom-fixed: 85 2 0 0 0 +Adsorbate-atom-fixed: 86 0 0 0 0 +Adsorbate-atom-fixed: 86 1 0 0 0 +Adsorbate-atom-fixed: 86 2 0 0 0 +Adsorbate-atom-fixed: 87 0 0 0 0 +Adsorbate-atom-fixed: 87 1 0 0 0 +Adsorbate-atom-fixed: 87 2 0 0 0 +Adsorbate-atom-fixed: 88 0 0 0 0 +Adsorbate-atom-fixed: 88 1 0 0 0 +Adsorbate-atom-fixed: 88 2 0 0 0 +Adsorbate-atom-fixed: 89 0 0 0 0 +Adsorbate-atom-fixed: 89 1 0 0 0 +Adsorbate-atom-fixed: 89 2 0 0 0 +Adsorbate-atom-fixed: 90 0 0 0 0 +Adsorbate-atom-fixed: 90 1 0 0 0 +Adsorbate-atom-fixed: 90 2 0 0 0 +Adsorbate-atom-fixed: 91 0 0 0 0 +Adsorbate-atom-fixed: 91 1 0 0 0 +Adsorbate-atom-fixed: 91 2 0 0 0 +Adsorbate-atom-fixed: 92 0 0 0 0 +Adsorbate-atom-fixed: 92 1 0 0 0 +Adsorbate-atom-fixed: 92 2 0 0 0 +Adsorbate-atom-fixed: 93 0 0 0 0 +Adsorbate-atom-fixed: 93 1 0 0 0 +Adsorbate-atom-fixed: 93 2 0 0 0 +Adsorbate-atom-fixed: 94 0 0 0 0 +Adsorbate-atom-fixed: 94 1 0 0 0 +Adsorbate-atom-fixed: 94 2 0 0 0 +Adsorbate-atom-fixed: 95 0 0 0 0 +Adsorbate-atom-fixed: 95 1 0 0 0 +Adsorbate-atom-fixed: 95 2 0 0 0 +Adsorbate-atom-fixed: 96 0 0 0 0 +Adsorbate-atom-fixed: 96 1 0 0 0 +Adsorbate-atom-fixed: 96 2 0 0 0 +Adsorbate-atom-fixed: 97 0 0 0 0 +Adsorbate-atom-fixed: 97 1 0 0 0 +Adsorbate-atom-fixed: 97 2 0 0 0 +Adsorbate-atom-fixed: 98 0 0 0 0 +Adsorbate-atom-fixed: 98 1 0 0 0 +Adsorbate-atom-fixed: 98 2 0 0 0 +Adsorbate-atom-fixed: 99 0 0 0 0 +Adsorbate-atom-fixed: 99 1 0 0 0 +Adsorbate-atom-fixed: 99 2 0 0 0 diff --git a/Examples/NPTMC/TMMC/System_0/TMMC_Statistics.data b/Examples/NPTMC/TMMC/System_0/TMMC_Statistics.data new file mode 100644 index 0000000..e69de29 diff --git a/Examples/NPTMC/force_field.def b/Examples/NPTMC/force_field.def new file mode 100644 index 0000000..54ba541 --- /dev/null +++ b/Examples/NPTMC/force_field.def @@ -0,0 +1,11 @@ +# rules to overwrite +4 +# +CH4_sp3 CH4_sp3 truncated yes +C_co2 C_co2 truncated yes +C_co2 O_co2 truncated yes +O_co2 O_co2 truncated yes +# number of defined interactions +0 +# mixing rules to overwrite +0 diff --git a/Examples/NPTMC/force_field_mixing_rules.def b/Examples/NPTMC/force_field_mixing_rules.def new file mode 100644 index 0000000..1ace246 --- /dev/null +++ b/Examples/NPTMC/force_field_mixing_rules.def @@ -0,0 +1,23 @@ +# general rule for shifted vs truncated +truncated +# general rule tailcorrections +no +# number of defined interactions +14 +# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these +C lennard-jones 52.83 3.43 +H lennard-jones 22.14 2.57 +Zn lennard-jones 62.39 2.46 +N lennard-jones 34.72 3.26 +O lennard-jones 30.19 3.12 +C_co2 lennard-jones 27.00 2.80 +O_co2 lennard-jones 79.00 3.05 +N_n2 lennard-jones 36.0 3.31 +N_com lennard-jones 0.0 0.0 +Lw lennard-jones 0.0 0.0 +Hw lennard-jones 0.0 0.0 +Ow lennard-jones 78.0 3.154 +CH3_sp3 lennard-jones 98.0 3.75 +CH4_sp3 lennard-jones 148.0 3.73 +# general mixing rule for Lennard-Jones +Lorentz-Berthelot diff --git a/Examples/NPTMC/output.txt b/Examples/NPTMC/output.txt new file mode 100644 index 0000000..2dfb4b1 --- /dev/null +++ b/Examples/NPTMC/output.txt @@ -0,0 +1,1462 @@ +/home/z/Desktop/gRASPA_versions/080724-pybind-code/gRASPA_fork/src_clean/nvc_main.xThere are 1 simulations +running only one simulation +USE EWALD SUMMATION FOR CHARGE +------------------PARSING FORCE FIELD MIXING RULES---------------- +C lennard-jones 52.83 3.43 +H lennard-jones 22.14 2.57 +Zn lennard-jones 62.39 2.46 +N lennard-jones 34.72 3.26 +O lennard-jones 30.19 3.12 +C_co2 lennard-jones 27.00 2.80 +O_co2 lennard-jones 79.00 3.05 +N_n2 lennard-jones 36.0 3.31 +N_com lennard-jones 0.0 0.0 +Lw lennard-jones 0.0 0.0 +Hw lennard-jones 0.0 0.0 +Ow lennard-jones 78.0 3.154 +CH3_sp3 lennard-jones 98.0 3.75 +CH4_sp3 lennard-jones 148.0 3.73 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: C, Name_j: C, ep: 43.9252786154, sig: 3.4300000000, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: C, Name_j: H, ep: 28.4356413395, sig: 3.0000000000, shift: 0.0000000000 +i: 2, ii: 0, jj: 2, Name_i: C, Name_j: Zn, ep: 47.7344268519, sig: 2.9450000000, shift: 0.0000000000 +i: 3, ii: 0, jj: 3, Name_i: C, Name_j: N, ep: 35.6093525823, sig: 3.3450000000, shift: 0.0000000000 +i: 4, ii: 0, jj: 4, Name_i: C, Name_j: O, ep: 33.2051752004, sig: 3.2750000000, shift: 0.0000000000 +i: 5, ii: 0, jj: 5, Name_i: C, Name_j: C_co2, ep: 31.4019126804, sig: 3.1150000000, shift: 0.0000000000 +i: 6, ii: 0, jj: 6, Name_i: C, Name_j: O_co2, ep: 53.7140334373, sig: 3.2400000000, shift: 0.0000000000 +i: 7, ii: 0, jj: 7, Name_i: C, Name_j: N_n2, ep: 36.2598054781, sig: 3.3700000000, shift: 0.0000000000 +i: 8, ii: 0, jj: 8, Name_i: C, Name_j: N_com, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 9, ii: 0, jj: 9, Name_i: C, Name_j: Lw, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 10, ii: 0, jj: 10, Name_i: C, Name_j: Hw, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 11, ii: 0, jj: 11, Name_i: C, Name_j: Ow, ep: 53.3729885071, sig: 3.2920000000, shift: 0.0000000000 +i: 12, ii: 0, jj: 12, Name_i: C, Name_j: CH3_sp3, ep: 59.8256267889, sig: 3.5900000000, shift: 0.0000000000 +i: 13, ii: 0, jj: 13, Name_i: C, Name_j: CH4_sp3, ep: 73.5199287061, sig: 3.5800000000, shift: 0.0000000000 +i: 15, ii: 1, jj: 1, Name_i: H, Name_j: H, ep: 18.4082087553, sig: 2.5700000000, shift: 0.0000000000 +i: 16, ii: 1, jj: 2, Name_i: H, Name_j: Zn, ep: 30.9015465421, sig: 2.5150000000, shift: 0.0000000000 +i: 17, ii: 1, jj: 3, Name_i: H, Name_j: N, ep: 23.0522107151, sig: 2.9150000000, shift: 0.0000000000 +i: 18, ii: 1, jj: 4, Name_i: H, Name_j: O, ep: 21.4958329776, sig: 2.8450000000, shift: 0.0000000000 +i: 19, ii: 1, jj: 5, Name_i: H, Name_j: C_co2, ep: 20.3284658516, sig: 2.6850000000, shift: 0.0000000000 +i: 20, ii: 1, jj: 6, Name_i: H, Name_j: O_co2, ep: 34.7725282085, sig: 2.8100000000, shift: 0.0000000000 +i: 21, ii: 1, jj: 7, Name_i: H, Name_j: N_n2, ep: 23.4732904632, sig: 2.9400000000, shift: 0.0000000000 +i: 22, ii: 1, jj: 8, Name_i: H, Name_j: N_com, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 23, ii: 1, jj: 9, Name_i: H, Name_j: Lw, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 24, ii: 1, jj: 10, Name_i: H, Name_j: Hw, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 25, ii: 1, jj: 11, Name_i: H, Name_j: Ow, ep: 34.5517480195, sig: 2.8620000000, shift: 0.0000000000 +i: 26, ii: 1, jj: 12, Name_i: H, Name_j: CH3_sp3, ep: 38.7289533477, sig: 3.1600000000, shift: 0.0000000000 +i: 27, ii: 1, jj: 13, Name_i: H, Name_j: CH4_sp3, ep: 47.5941505641, sig: 3.1500000000, shift: 0.0000000000 +i: 30, ii: 2, jj: 2, Name_i: Zn, Name_j: Zn, ep: 51.8738999207, sig: 2.4600000000, shift: 0.0000000000 +i: 31, ii: 2, jj: 3, Name_i: Zn, Name_j: N, ep: 38.6973535437, sig: 2.8600000000, shift: 0.0000000000 +i: 32, ii: 2, jj: 4, Name_i: Zn, Name_j: O, ep: 36.0846887412, sig: 2.7900000000, shift: 0.0000000000 +i: 33, ii: 2, jj: 5, Name_i: Zn, Name_j: C_co2, ep: 34.1250494272, sig: 2.6300000000, shift: 0.0000000000 +i: 34, ii: 2, jj: 6, Name_i: Zn, Name_j: O_co2, ep: 58.3720509206, sig: 2.7550000000, shift: 0.0000000000 +i: 35, ii: 2, jj: 7, Name_i: Zn, Name_j: N_n2, ep: 39.4042129458, sig: 2.8850000000, shift: 0.0000000000 +i: 36, ii: 2, jj: 8, Name_i: Zn, Name_j: N_com, ep: 0.0000000000, sig: 1.2300000000, shift: 0.0000000000 +i: 37, ii: 2, jj: 9, Name_i: Zn, Name_j: Lw, ep: 0.0000000000, sig: 1.2300000000, shift: 0.0000000000 +i: 38, ii: 2, jj: 10, Name_i: Zn, Name_j: Hw, ep: 0.0000000000, sig: 1.2300000000, shift: 0.0000000000 +i: 39, ii: 2, jj: 11, Name_i: Zn, Name_j: Ow, ep: 58.0014309772, sig: 2.8070000000, shift: 0.0000000000 +i: 40, ii: 2, jj: 12, Name_i: Zn, Name_j: CH3_sp3, ep: 65.0136344230, sig: 3.1050000000, shift: 0.0000000000 +i: 41, ii: 2, jj: 13, Name_i: Zn, Name_j: CH4_sp3, ep: 79.8954900142, sig: 3.0950000000, shift: 0.0000000000 +i: 45, ii: 3, jj: 3, Name_i: N, Name_j: N, ep: 28.8677962053, sig: 3.2600000000, shift: 0.0000000000 +i: 46, ii: 3, jj: 4, Name_i: N, Name_j: O, ep: 26.9187772631, sig: 3.1900000000, shift: 0.0000000000 +i: 47, ii: 3, jj: 5, Name_i: N, Name_j: C_co2, ep: 25.4569080867, sig: 3.0300000000, shift: 0.0000000000 +i: 48, ii: 3, jj: 6, Name_i: N, Name_j: O_co2, ep: 43.5449020605, sig: 3.1550000000, shift: 0.0000000000 +i: 49, ii: 3, jj: 7, Name_i: N, Name_j: N_n2, ep: 29.3951054731, sig: 3.2850000000, shift: 0.0000000000 +i: 50, ii: 3, jj: 8, Name_i: N, Name_j: N_com, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 51, ii: 3, jj: 9, Name_i: N, Name_j: Lw, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 52, ii: 3, jj: 10, Name_i: N, Name_j: Hw, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 53, ii: 3, jj: 11, Name_i: N, Name_j: Ow, ep: 43.2684236966, sig: 3.2070000000, shift: 0.0000000000 +i: 54, ii: 3, jj: 12, Name_i: N, Name_j: CH3_sp3, ep: 48.4994496321, sig: 3.5050000000, shift: 0.0000000000 +i: 55, ii: 3, jj: 13, Name_i: N, Name_j: CH4_sp3, ep: 59.6011487154, sig: 3.4950000000, shift: 0.0000000000 +i: 60, ii: 4, jj: 4, Name_i: O, Name_j: O, ep: 25.1013469884, sig: 3.1200000000, shift: 0.0000000000 +i: 61, ii: 4, jj: 5, Name_i: O, Name_j: C_co2, ep: 23.7381763997, sig: 2.9600000000, shift: 0.0000000000 +i: 62, ii: 4, jj: 6, Name_i: O, Name_j: O_co2, ep: 40.6049533942, sig: 3.0850000000, shift: 0.0000000000 +i: 63, ii: 4, jj: 7, Name_i: O, Name_j: N_n2, ep: 27.4104850689, sig: 3.2150000000, shift: 0.0000000000 +i: 64, ii: 4, jj: 8, Name_i: O, Name_j: N_com, ep: 0.0000000000, sig: 1.5600000000, shift: 0.0000000000 +i: 65, ii: 4, jj: 9, Name_i: O, Name_j: Lw, ep: 0.0000000000, sig: 1.5600000000, shift: 0.0000000000 +i: 66, ii: 4, jj: 10, Name_i: O, Name_j: Hw, ep: 0.0000000000, sig: 1.5600000000, shift: 0.0000000000 +i: 67, ii: 4, jj: 11, Name_i: O, Name_j: Ow, ep: 40.3471415597, sig: 3.1370000000, shift: 0.0000000000 +i: 68, ii: 4, jj: 12, Name_i: O, Name_j: CH3_sp3, ep: 45.2249930249, sig: 3.4350000000, shift: 0.0000000000 +i: 69, ii: 4, jj: 13, Name_i: O, Name_j: CH4_sp3, ep: 55.5771571714, sig: 3.4250000000, shift: 0.0000000000 +i: 75, ii: 5, jj: 5, Name_i: C_co2, Name_j: C_co2, ep: 22.4490350675, sig: 2.8000000000, shift: 0.0000000000 +i: 76, ii: 5, jj: 6, Name_i: C_co2, Name_j: O_co2, ep: 38.3998335555, sig: 2.9250000000, shift: 0.0000000000 +i: 77, ii: 5, jj: 7, Name_i: C_co2, Name_j: N_n2, ep: 25.9219128785, sig: 3.0550000000, shift: 0.0000000000 +i: 78, ii: 5, jj: 8, Name_i: C_co2, Name_j: N_com, ep: 0.0000000000, sig: 1.4000000000, shift: 0.0000000000 +i: 79, ii: 5, jj: 9, Name_i: C_co2, Name_j: Lw, ep: 0.0000000000, sig: 1.4000000000, shift: 0.0000000000 +i: 80, ii: 5, jj: 10, Name_i: C_co2, Name_j: Hw, ep: 0.0000000000, sig: 1.4000000000, shift: 0.0000000000 +i: 81, ii: 5, jj: 11, Name_i: C_co2, Name_j: Ow, ep: 38.1560226235, sig: 2.9770000000, shift: 0.0000000000 +i: 82, ii: 5, jj: 12, Name_i: C_co2, Name_j: CH3_sp3, ep: 42.7689742147, sig: 3.2750000000, shift: 0.0000000000 +i: 83, ii: 5, jj: 13, Name_i: C_co2, Name_j: CH4_sp3, ep: 52.5589467903, sig: 3.2650000000, shift: 0.0000000000 +i: 90, ii: 6, jj: 6, Name_i: O_co2, Name_j: O_co2, ep: 65.6842137159, sig: 3.0500000000, shift: 0.0000000000 +i: 91, ii: 6, jj: 7, Name_i: O_co2, Name_j: N_n2, ep: 44.3403084802, sig: 3.1800000000, shift: 0.0000000000 +i: 92, ii: 6, jj: 8, Name_i: O_co2, Name_j: N_com, ep: 0.0000000000, sig: 1.5250000000, shift: 0.0000000000 +i: 93, ii: 6, jj: 9, Name_i: O_co2, Name_j: Lw, ep: 0.0000000000, sig: 1.5250000000, shift: 0.0000000000 +i: 94, ii: 6, jj: 10, Name_i: O_co2, Name_j: Hw, ep: 0.0000000000, sig: 1.5250000000, shift: 0.0000000000 +i: 95, ii: 6, jj: 11, Name_i: O_co2, Name_j: Ow, ep: 65.2671668727, sig: 3.1020000000, shift: 0.0000000000 +i: 96, ii: 6, jj: 12, Name_i: O_co2, Name_j: CH3_sp3, ep: 73.1577765479, sig: 3.4000000000, shift: 0.0000000000 +i: 97, ii: 6, jj: 13, Name_i: O_co2, Name_j: CH4_sp3, ep: 89.9038556684, sig: 3.3900000000, shift: 0.0000000000 +i: 105, ii: 7, jj: 7, Name_i: N_n2, Name_j: N_n2, ep: 29.9320467566, sig: 3.3100000000, shift: 0.0000000000 +i: 106, ii: 7, jj: 8, Name_i: N_n2, Name_j: N_com, ep: 0.0000000000, sig: 1.6550000000, shift: 0.0000000000 +i: 107, ii: 7, jj: 9, Name_i: N_n2, Name_j: Lw, ep: 0.0000000000, sig: 1.6550000000, shift: 0.0000000000 +i: 108, ii: 7, jj: 10, Name_i: N_n2, Name_j: Hw, ep: 0.0000000000, sig: 1.6550000000, shift: 0.0000000000 +i: 109, ii: 7, jj: 11, Name_i: N_n2, Name_j: Ow, ep: 44.0587798657, sig: 3.2320000000, shift: 0.0000000000 +i: 110, ii: 7, jj: 12, Name_i: N_n2, Name_j: CH3_sp3, ep: 49.3853575516, sig: 3.5300000000, shift: 0.0000000000 +i: 111, ii: 7, jj: 13, Name_i: N_n2, Name_j: CH4_sp3, ep: 60.6898441555, sig: 3.5200000000, shift: 0.0000000000 +i: 120, ii: 8, jj: 8, Name_i: N_com, Name_j: N_com, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 121, ii: 8, jj: 9, Name_i: N_com, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 122, ii: 8, jj: 10, Name_i: N_com, Name_j: Hw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 123, ii: 8, jj: 11, Name_i: N_com, Name_j: Ow, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 124, ii: 8, jj: 12, Name_i: N_com, Name_j: CH3_sp3, ep: 0.0000000000, sig: 1.8750000000, shift: 0.0000000000 +i: 125, ii: 8, jj: 13, Name_i: N_com, Name_j: CH4_sp3, ep: 0.0000000000, sig: 1.8650000000, shift: 0.0000000000 +i: 135, ii: 9, jj: 9, Name_i: Lw, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 136, ii: 9, jj: 10, Name_i: Lw, Name_j: Hw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 137, ii: 9, jj: 11, Name_i: Lw, Name_j: Ow, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 138, ii: 9, jj: 12, Name_i: Lw, Name_j: CH3_sp3, ep: 0.0000000000, sig: 1.8750000000, shift: 0.0000000000 +i: 139, ii: 9, jj: 13, Name_i: Lw, Name_j: CH4_sp3, ep: 0.0000000000, sig: 1.8650000000, shift: 0.0000000000 +i: 150, ii: 10, jj: 10, Name_i: Hw, Name_j: Hw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 151, ii: 10, jj: 11, Name_i: Hw, Name_j: Ow, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 152, ii: 10, jj: 12, Name_i: Hw, Name_j: CH3_sp3, ep: 0.0000000000, sig: 1.8750000000, shift: 0.0000000000 +i: 153, ii: 10, jj: 13, Name_i: Hw, Name_j: CH4_sp3, ep: 0.0000000000, sig: 1.8650000000, shift: 0.0000000000 +i: 165, ii: 11, jj: 11, Name_i: Ow, Name_j: Ow, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 166, ii: 11, jj: 12, Name_i: Ow, Name_j: CH3_sp3, ep: 72.6932780323, sig: 3.4520000000, shift: 0.0000000000 +i: 167, ii: 11, jj: 13, Name_i: Ow, Name_j: CH4_sp3, ep: 89.3330317660, sig: 3.4420000000, shift: 0.0000000000 +i: 180, ii: 12, jj: 12, Name_i: CH3_sp3, Name_j: CH3_sp3, ep: 81.4816828375, sig: 3.7500000000, shift: 0.0000000000 +i: 181, ii: 12, jj: 13, Name_i: CH3_sp3, Name_j: CH4_sp3, ep: 100.1331341535, sig: 3.7400000000, shift: 0.0000000000 +i: 195, ii: 13, jj: 13, Name_i: CH4_sp3, Name_j: CH4_sp3, ep: 123.0539699995, sig: 3.7300000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 9 +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 13, TypeJ: 13, NPseudoAtoms: 14, Energy: -822.54415 +TypeI: 5, TypeJ: 5, NPseudoAtoms: 14, Energy: -26.85249 +TypeI: 5, TypeJ: 6, NPseudoAtoms: 14, Energy: -59.69273 +TypeI: 6, TypeJ: 6, NPseudoAtoms: 14, Energy: -131.24859 +------------------------------------------------------------------------------------ +THERE ARE 14 PSEUDO ATOMS +-------------PARSING PSEUDO ATOMS FILE------------- +Name: C, 0.00000, 12.00000, 0.00000, 0.00000 +Name: H, 0.00000, 1.00000, 0.00000, 0.00000 +Name: Zn, 0.00000, 65.39000, 0.00000, 0.00000 +Name: N, 0.00000, 14.00000, 0.00000, 0.00000 +Name: O, 0.00000, 15.99900, 0.00000, 0.00000 +Name: C_co2, 0.00000, 12.00000, 0.70000, 0.00000 +Name: O_co2, 0.00000, 15.99940, -0.35000, 0.00000 +Name: N_n2, 0.00000, 14.00000, -0.40480, 0.00000 +Name: N_com, 0.00000, 0.00000, 0.80960, 0.00000 +Name: Lw, 0.00000, 0.00000, -1.04000, 0.00000 +Name: Hw, 0.00000, 1.00079, 0.52000, 0.00000 +Name: Ow, 0.00000, 15.99940, 0.00000, 0.00000 +Name: CH3_sp3, 0.00000, 15.04246, 0.00000, 0.00000 +Name: CH4_sp3, 0.00000, 16.00000, 0.00000, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +Random Seed is 0 +Allocate space for adsorbate is 10240 +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Running Cycles in the Normal Way +------------------------------------------------------- +device_random[0] = 2.30000 4.50000 6.70000 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Empty-Box +Reading Framework 0, UnitCells: 35.00 35.00 35.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Empty-Box.cif +Number of Unit Cells: 35.00 35.00 35.00 +Box size: +35.00000 0.00000 0.00000 +0.00000 35.00000 0.00000 +0.00000 0.00000 35.00000 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +Using RASPA-2 way, need to specify the Precision of Ewald +tol: 3.33279, tol1: 3.23060 +ALpha is 0.20980, Prefactor: 138935.48350 +kmax: 8 8 8, ReciprocalCutOff: 70.56000 +------------------------------------------------------ +Writing Movies every 5000 MC step(s) or cycle(s) +Printing Loadings and energies every 5000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 34 +-------------- READING AdsorbateComponent 0 (CO2) -------------- +Adsorbate Component is rigid +O_co2, type: 6, Acharge = -0.35000 +C_co2, type: 5, Acharge = 0.70000 +O_co2, type: 6, Acharge = -0.35000 +Bonds not implemented. Break +Atom [0]: Type [6], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 -1.16000 +Atom [1]: Type [5], Name: C_co2, Mass: 12.000000, position: 0.00000 0.00000 0.00000 +Atom [2]: Type [6], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 1.16000 +Adsorbate Type[5], Name: C_co2, #: 1 +Adsorbate Type[6], Name: O_co2, #: 2 +current adsorbate mass is: 43.998800 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.32258 +Rotation Probability: 0.64516 +Special Rotation Probability: 0.64516 +Widom Probability: 0.64516 +Reinsertion Probability: 0.96774 +Identity Swap Probability: 0.96774 +CBCF Swap Probability: 0.96774 +Swap Probability: 0.96774 +Volume Probability: 1.06774 +Gibbs Swap Probability: 1.06774 +Gibbs Volume Probability: 1.06774 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +CREATE MOL: box 0, SystemComponents.NumberOfCreateMolecules size: 2, creating 100 molecules +-------------- END OF READING Component 0 (CO2) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 12801, vdw_real size: 12801, fourier_size: 0 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.10503 +Box Volume: 42875.00000 +Box Beta: 0.00481 +Box Temperature: 250.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 0.00000, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 0.00000, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.00005 sec +Ewald Summation (total energy) on the CPU took 0.00005 secs +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -12071.55453 (-14518.75179 kJ/mol) +Component 1, Atom Self Exclusion Energy: 12087.37520 (14537.77969 kJ/mol) +DEBUG: comp: 1, IntraE: -12071.55453, SelfE: 12087.37520 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 108 108 108 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 2601, GPU WV: 2601 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00000 secs +Ewald Summation (total energy) on the GPU took 0.00000 secs +Total GPU Energy: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 100 full molecule +Creating 0 Molecule for Component 1; There are 0 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.01358, TailE: -0.01844, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 1 Molecule for Component 1; There are 1 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.03725, TailE: -0.05532, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 2 Molecule for Component 1; There are 2 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.20113, TailE: -0.09220, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 3 Molecule for Component 1; There are 3 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.25089, GGReal: 0.03424, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.15056, TailE: -0.12908, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 4 Molecule for Component 1; There are 4 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.70250, GGReal: -0.28515, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.54469, TailE: -0.16596, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 5 Molecule for Component 1; There are 5 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.49549, GGReal: 0.40596, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.13416, TailE: -0.20284, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 6 Molecule for Component 1; There are 6 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.80078, GGReal: 0.06851, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.80931, TailE: -0.23972, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 7 Molecule for Component 1; There are 7 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 13.24816, GGReal: -228.11050, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.10591, TailE: -0.27660, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 8 Molecule for Component 1; There are 8 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.29443, GGReal: -9.65136, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.89894, TailE: -0.31348, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 9 Molecule for Component 1; There are 9 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.08463, GGReal: 2.34566, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.95755, TailE: -0.35036, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 10 Molecule for Component 1; There are 10 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.37461, GGReal: -2.05983, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.10591, TailE: -0.38724, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 11 Molecule for Component 1; There are 11 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.14106, GGReal: 0.04097, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.60239, TailE: -0.42412, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 12 Molecule for Component 1; There are 12 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -85.74953, GGReal: 27.36707, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.18349, TailE: -0.46100, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 13 Molecule for Component 1; There are 13 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.22882, GGReal: -0.87041, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.70614, TailE: -0.49788, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 14 Molecule for Component 1; There are 14 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.90886, GGReal: 2.59201, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.37285, TailE: -0.53476, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 15 Molecule for Component 1; There are 15 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.97879, GGReal: 1.39977, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.56548, TailE: -0.57164, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 16 Molecule for Component 1; There are 16 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -156.19928, GGReal: -43.76251, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.87902, TailE: -0.60852, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 17 Molecule for Component 1; There are 17 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -148.73633, GGReal: 42.45998, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.00428, TailE: -0.64540, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 18 Molecule for Component 1; There are 18 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.21440, GGReal: 0.01382, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.32862, TailE: -0.68228, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 19 Molecule for Component 1; There are 19 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -19.84481, GGReal: 5.89841, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.09086, TailE: -0.71916, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 20 Molecule for Component 1; There are 20 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -187.01271, GGReal: -151.24454, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.45418, TailE: -0.75604, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 21 Molecule for Component 1; There are 21 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.79404, GGReal: 1.23811, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.10140, TailE: -0.79292, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 22 Molecule for Component 1; There are 22 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -99.20163, GGReal: 25.33461, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.37902, TailE: -0.82980, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 23 Molecule for Component 1; There are 23 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -185.49364, GGReal: -382.27801, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.37457, TailE: -0.86668, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 24 Molecule for Component 1; There are 24 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -207.28114, GGReal: 127.54559, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.17932, TailE: -0.90356, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 25 Molecule for Component 1; There are 25 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -68.50549, GGReal: 70.43686, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.21386, TailE: -0.94044, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 26 Molecule for Component 1; There are 26 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -588.83114, GGReal: 448.41317, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 35.36576, TailE: -0.97732, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 27 Molecule for Component 1; There are 27 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.34360, GGReal: 4.20962, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.37372, TailE: -1.01420, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 28 Molecule for Component 1; There are 28 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -86.02653, GGReal: 22.82186, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.05068, TailE: -1.05108, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 29 Molecule for Component 1; There are 29 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.95857, GGReal: 4.56905, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.92584, TailE: -1.08796, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 30 Molecule for Component 1; There are 30 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.41211, GGReal: 10.75798, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.49353, TailE: -1.12484, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 31 Molecule for Component 1; There are 31 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -292.76642, GGReal: -87.86131, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.28355, TailE: -1.16172, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 32 Molecule for Component 1; There are 32 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -74.12708, GGReal: 2.33932, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.53623, TailE: -1.19860, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 33 Molecule for Component 1; There are 33 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 45.51581, GGReal: -313.69385, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.49147, TailE: -1.23548, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 34 Molecule for Component 1; There are 34 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -249.29790, GGReal: -122.02221, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.93625, TailE: -1.27236, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 35 Molecule for Component 1; There are 35 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -34.13052, GGReal: 2.25410, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.33500, TailE: -1.30924, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 36 Molecule for Component 1; There are 36 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -110.11749, GGReal: 18.04886, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.28455, TailE: -1.34612, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 37 Molecule for Component 1; There are 37 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -210.48417, GGReal: -45.54487, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.38190, TailE: -1.38300, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 38 Molecule for Component 1; There are 38 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -108.34021, GGReal: 0.09626, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.19921, TailE: -1.41988, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 39 Molecule for Component 1; There are 39 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -83.30640, GGReal: -66.21926, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.02976, TailE: -1.45677, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 40 Molecule for Component 1; There are 40 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -293.60677, GGReal: -113.75826, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.81734, TailE: -1.49365, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 41 Molecule for Component 1; There are 41 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -437.94152, GGReal: 73.33222, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.81337, TailE: -1.53053, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 42 Molecule for Component 1; There are 42 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -215.82914, GGReal: -68.95259, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.59415, TailE: -1.56741, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 43 Molecule for Component 1; There are 43 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -10.33839, GGReal: 7.04910, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.69949, TailE: -1.60429, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 44 Molecule for Component 1; There are 44 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -237.55147, GGReal: 155.01783, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.35008, TailE: -1.64117, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 45 Molecule for Component 1; There are 45 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -528.72473, GGReal: 2.90534, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.38844, TailE: -1.67805, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 46 Molecule for Component 1; There are 46 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -258.87763, GGReal: -74.90297, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.45166, TailE: -1.71493, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 47 Molecule for Component 1; There are 47 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -180.57045, GGReal: -47.12687, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.50606, TailE: -1.75181, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 48 Molecule for Component 1; There are 48 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.02235, GGReal: 6.45992, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.31945, TailE: -1.78869, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 49 Molecule for Component 1; There are 49 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -8.46622, GGReal: 4.30044, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.99324, TailE: -1.82557, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 50 Molecule for Component 1; There are 50 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -280.31606, GGReal: 185.66079, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.41998, TailE: -1.86245, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 51 Molecule for Component 1; There are 51 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.50293, GGReal: 0.23465, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.16147, TailE: -1.89933, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 52 Molecule for Component 1; There are 52 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 46.81382, GGReal: 111.45321, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.69834, TailE: -1.93621, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 53 Molecule for Component 1; There are 53 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -344.31905, GGReal: -286.93648, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.06700, TailE: -1.97309, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 54 Molecule for Component 1; There are 54 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -622.55709, GGReal: -149.78397, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.61292, TailE: -2.00997, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 55 Molecule for Component 1; There are 55 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -49.89018, GGReal: 11.05238, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.13487, TailE: -2.04685, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 56 Molecule for Component 1; There are 56 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -24.75711, GGReal: -19.28536, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.30739, TailE: -2.08373, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 57 Molecule for Component 1; There are 57 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -192.26663, GGReal: -389.37365, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.93050, TailE: -2.12061, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 58 Molecule for Component 1; There are 58 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -21.77818, GGReal: 11.90579, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.66551, TailE: -2.15749, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 59 Molecule for Component 1; There are 59 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -88.61055, GGReal: 69.91642, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.52285, TailE: -2.19437, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 60 Molecule for Component 1; There are 60 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -52.60462, GGReal: 22.30737, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.61616, TailE: -2.23125, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 61 Molecule for Component 1; There are 61 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -32.97067, GGReal: 35.66741, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.53246, TailE: -2.26813, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 62 Molecule for Component 1; There are 62 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -17.00675, GGReal: 19.29423, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.24924, TailE: -2.30501, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 63 Molecule for Component 1; There are 63 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -31.28369, GGReal: -9.45676, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.08579, TailE: -2.34189, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 64 Molecule for Component 1; There are 64 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 190.73137, GGReal: 224.35830, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.66288, TailE: -2.37877, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 65 Molecule for Component 1; There are 65 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -730.84404, GGReal: 286.58477, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 46.92739, TailE: -2.41565, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 66 Molecule for Component 1; There are 66 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -368.90841, GGReal: -154.29100, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.31209, TailE: -2.45253, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 67 Molecule for Component 1; There are 67 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -100.42778, GGReal: -24.19910, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.41652, TailE: -2.48941, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 68 Molecule for Component 1; There are 68 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -354.43965, GGReal: -163.21833, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.07414, TailE: -2.52629, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 69 Molecule for Component 1; There are 69 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -345.00810, GGReal: 70.02683, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.34738, TailE: -2.56317, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 70 Molecule for Component 1; There are 70 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -39.76535, GGReal: -0.82691, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.23158, TailE: -2.60005, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 71 Molecule for Component 1; There are 71 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -533.90732, GGReal: -63.36965, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.00998, TailE: -2.63693, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 72 Molecule for Component 1; There are 72 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -184.37298, GGReal: -91.30460, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.28942, TailE: -2.67381, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 73 Molecule for Component 1; There are 73 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -34.82526, GGReal: 12.62840, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.14231, TailE: -2.71069, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 74 Molecule for Component 1; There are 74 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -380.42894, GGReal: 45.99053, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.23696, TailE: -2.74757, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 75 Molecule for Component 1; There are 75 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -73.17656, GGReal: -36.78618, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.07627, TailE: -2.78445, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 76 Molecule for Component 1; There are 76 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -26.39452, GGReal: -18.17207, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.06083, TailE: -2.82133, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 77 Molecule for Component 1; There are 77 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -67.20775, GGReal: -27.23522, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.97709, TailE: -2.85821, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 78 Molecule for Component 1; There are 78 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -66.53339, GGReal: 19.76760, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.28088, TailE: -2.89509, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 79 Molecule for Component 1; There are 79 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -307.36650, GGReal: -223.85924, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.61512, TailE: -2.93197, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 80 Molecule for Component 1; There are 80 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -320.61819, GGReal: -221.63706, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.02938, TailE: -2.96885, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 81 Molecule for Component 1; There are 81 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -138.12115, GGReal: -69.60526, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.62247, TailE: -3.00573, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 82 Molecule for Component 1; There are 82 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -607.21997, GGReal: -70.02898, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.33490, TailE: -3.04261, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 83 Molecule for Component 1; There are 83 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -495.80749, GGReal: -515.75866, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.69254, TailE: -3.07949, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 84 Molecule for Component 1; There are 84 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -91.05928, GGReal: -394.15095, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.41497, TailE: -3.11637, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 85 Molecule for Component 1; There are 85 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -231.17231, GGReal: -36.51991, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.83671, TailE: -3.15325, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 86 Molecule for Component 1; There are 86 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -341.42657, GGReal: -115.73120, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.85629, TailE: -3.19013, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 87 Molecule for Component 1; There are 87 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -79.77683, GGReal: -15.83012, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.80585, TailE: -3.22701, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 88 Molecule for Component 1; There are 88 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -358.92917, GGReal: 28.30800, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.75476, TailE: -3.26389, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 89 Molecule for Component 1; There are 89 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -299.68808, GGReal: 103.63380, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.06332, TailE: -3.30077, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 90 Molecule for Component 1; There are 90 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -496.63152, GGReal: 0.90848, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.74244, TailE: -3.33765, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 91 Molecule for Component 1; There are 91 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -115.48414, GGReal: -40.34988, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.60658, TailE: -3.37453, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 92 Molecule for Component 1; There are 92 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -131.54133, GGReal: -9.86953, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.81305, TailE: -3.41141, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 93 Molecule for Component 1; There are 93 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -108.37357, GGReal: -0.71829, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.63799, TailE: -3.44829, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 94 Molecule for Component 1; There are 94 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -84.88958, GGReal: -7.99381, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.00928, TailE: -3.48517, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 95 Molecule for Component 1; There are 95 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -120.34559, GGReal: 69.20902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.07965, TailE: -3.52205, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 96 Molecule for Component 1; There are 96 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -363.67053, GGReal: 156.19427, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.88286, TailE: -3.55893, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 97 Molecule for Component 1; There are 97 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -495.21488, GGReal: -222.61482, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.78426, TailE: -3.59581, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 98 Molecule for Component 1; There are 98 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -545.87615, GGReal: -238.63089, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.19437, TailE: -3.63269, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 99 Molecule for Component 1; There are 99 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -307.47376, GGReal: 97.89701, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.52622, TailE: -3.66957, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -16062.84561; Real: -2723.12654 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -16062.84561, Real: -2723.12654 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 1684.98896, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 1208737.52021 (1453777.96938 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 1207155.45341 (1451875.17922 kJ/mol) +HostEwald took 0.00451 sec +Ewald Summation (total energy) on the CPU took 0.00451 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 2601, GPU WV: 2601 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.16372 3.13721, GPU: 0.16372 3.13721 +Wave Vector 7, CPU: -5.09498 0.99838, GPU: -5.09498 0.99838 +Wave Vector 8, CPU: 1.19423 2.70159, GPU: 1.19423 2.70159 +Wave Vector 9, CPU: 4.81232 0.92646, GPU: 4.81232 0.92646 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00047 secs +Ewald Summation (total energy) on the GPU took 0.00013 secs +Total GPU Energy: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -16062.84561, GGReal: -2723.12654, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 102.92216, TailE: -184.40064, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.10503, temp: 250.00000 +CBMC Uses 8 trial positions and 8 trial orientations +RUNNING INITIALIZATION +Number of Frameworks: 1 +CYCLE: 0, AccRatio: 1.00000, compare_to_target_ratio: 1.50000, MaxVolumeChange: 0.03750 +INITIALIZATION Cycle: 0, 100 Adsorbate Molecules, Total Energy: -20602.69078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Error opening Restart/System_0//restartfile or Restart/System_0//previous_restartfile +CYCLE: 500, AccRatio: 0.83679, compare_to_target_ratio: 1.50000, MaxVolumeChange: 0.05625 +CYCLE: 1000, AccRatio: 0.81362, compare_to_target_ratio: 1.50000, MaxVolumeChange: 0.08438 +CYCLE: 1500, AccRatio: 0.70428, compare_to_target_ratio: 1.40855, MaxVolumeChange: 0.11885 +CYCLE: 2000, AccRatio: 0.58047, compare_to_target_ratio: 1.16095, MaxVolumeChange: 0.13797 +CYCLE: 2500, AccRatio: 0.52442, compare_to_target_ratio: 1.04884, MaxVolumeChange: 0.14471 +CYCLE: 3000, AccRatio: 0.55233, compare_to_target_ratio: 1.10466, MaxVolumeChange: 0.15986 +CYCLE: 3500, AccRatio: 0.50506, compare_to_target_ratio: 1.01013, MaxVolumeChange: 0.16148 +CYCLE: 4000, AccRatio: 0.49061, compare_to_target_ratio: 0.98123, MaxVolumeChange: 0.15845 +CYCLE: 4500, AccRatio: 0.48723, compare_to_target_ratio: 0.97445, MaxVolumeChange: 0.15440 +CYCLE: 5000, AccRatio: 0.50031, compare_to_target_ratio: 1.00062, MaxVolumeChange: 0.15449 +INITIALIZATION Cycle: 5000, 100 Adsorbate Molecules, Total Energy: -6431.50495 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +CYCLE: 5500, AccRatio: 0.49725, compare_to_target_ratio: 0.99450, MaxVolumeChange: 0.15364 +CYCLE: 6000, AccRatio: 0.50801, compare_to_target_ratio: 1.01603, MaxVolumeChange: 0.15611 +CYCLE: 6500, AccRatio: 0.51046, compare_to_target_ratio: 1.02092, MaxVolumeChange: 0.15937 +CYCLE: 7000, AccRatio: 0.49969, compare_to_target_ratio: 0.99938, MaxVolumeChange: 0.15927 +CYCLE: 7500, AccRatio: 0.50605, compare_to_target_ratio: 1.01211, MaxVolumeChange: 0.16120 +CYCLE: 8000, AccRatio: 0.46306, compare_to_target_ratio: 0.92613, MaxVolumeChange: 0.14929 +CYCLE: 8500, AccRatio: 0.53080, compare_to_target_ratio: 1.06159, MaxVolumeChange: 0.15849 +CYCLE: 9000, AccRatio: 0.51088, compare_to_target_ratio: 1.02177, MaxVolumeChange: 0.16194 +CYCLE: 9500, AccRatio: 0.49348, compare_to_target_ratio: 0.98696, MaxVolumeChange: 0.15983 +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 310039 +Translation Accepted: 203463 +Max Translation: 5.0000000000, 5.0000000000, 5.0000000000 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 309586 +Rotation Accepted: 257035 +Max Rotation: 1.3892224568, 1.3892224568, 1.3892224568 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 325363 +Reinsertion Accepted: 224990 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +=====================VOLUME MOVE STATISTICS for BOX [0]===================== +VOLUME MOVE ATTEMPTS: 31017 +VOLUME MOVE ACCEPTED: 17165 +VOLUME MOVE MAX CHANGE: 0.15983 +VOLUME MOVE TOOK : 17.67270 [seconds] +====================================================================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.10503, temp: 250.00000 +CBMC Uses 8 trial positions and 8 trial orientations +RUNNING EQUILIBRATION +Number of Frameworks: 1 +=====================VOLUME MOVE STATISTICS for BOX [0]===================== +VOLUME MOVE ATTEMPTS: 31017 +VOLUME MOVE ACCEPTED: 17165 +VOLUME MOVE MAX CHANGE: 0.15983 +VOLUME MOVE TOOK : 17.67270 [seconds] +====================================================================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.10503, temp: 250.00000 +CBMC Uses 8 trial positions and 8 trial orientations +RUNNING PRODUCTION +Number of Frameworks: 1 +CYCLE: 0, AccRatio: 0.51269, compare_to_target_ratio: 1.02539, MaxVolumeChange: 0.16388 +PRODUCTION Cycle: 0, 100 Adsorbate Molecules, Total Energy: -6803.84282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +CYCLE: 500, AccRatio: 0.48952, compare_to_target_ratio: 0.97904, MaxVolumeChange: 0.16045 +CYCLE: 1000, AccRatio: 0.47670, compare_to_target_ratio: 0.95340, MaxVolumeChange: 0.15297 +CYCLE: 1500, AccRatio: 0.51942, compare_to_target_ratio: 1.03885, MaxVolumeChange: 0.15891 +CYCLE: 2000, AccRatio: 0.51728, compare_to_target_ratio: 1.03457, MaxVolumeChange: 0.16441 +CYCLE: 2500, AccRatio: 0.49347, compare_to_target_ratio: 0.98695, MaxVolumeChange: 0.16226 +CYCLE: 3000, AccRatio: 0.50384, compare_to_target_ratio: 1.00768, MaxVolumeChange: 0.16351 +CYCLE: 3500, AccRatio: 0.47810, compare_to_target_ratio: 0.95620, MaxVolumeChange: 0.15635 +CYCLE: 4000, AccRatio: 0.49850, compare_to_target_ratio: 0.99700, MaxVolumeChange: 0.15588 +CYCLE: 4500, AccRatio: 0.52063, compare_to_target_ratio: 1.04125, MaxVolumeChange: 0.16231 +CYCLE: 5000, AccRatio: 0.50545, compare_to_target_ratio: 1.01090, MaxVolumeChange: 0.16408 +PRODUCTION Cycle: 5000, 100 Adsorbate Molecules, Total Energy: -6238.34780 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +CYCLE: 5500, AccRatio: 0.51323, compare_to_target_ratio: 1.02647, MaxVolumeChange: 0.16842 +CYCLE: 6000, AccRatio: 0.49473, compare_to_target_ratio: 0.98946, MaxVolumeChange: 0.16665 +CYCLE: 6500, AccRatio: 0.48254, compare_to_target_ratio: 0.96508, MaxVolumeChange: 0.16083 +CYCLE: 7000, AccRatio: 0.50213, compare_to_target_ratio: 1.00427, MaxVolumeChange: 0.16151 +CYCLE: 7500, AccRatio: 0.49149, compare_to_target_ratio: 0.98299, MaxVolumeChange: 0.15876 +CYCLE: 8000, AccRatio: 0.49411, compare_to_target_ratio: 0.98822, MaxVolumeChange: 0.15689 +CYCLE: 8500, AccRatio: 0.50124, compare_to_target_ratio: 1.00248, MaxVolumeChange: 0.15728 +CYCLE: 9000, AccRatio: 0.50341, compare_to_target_ratio: 1.00683, MaxVolumeChange: 0.15836 +CYCLE: 9500, AccRatio: 0.50920, compare_to_target_ratio: 1.01840, MaxVolumeChange: 0.16127 +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 635869 +Translation Accepted: 416664 +Max Translation: 5.0000000000, 5.0000000000, 5.0000000000 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 635663 +Rotation Accepted: 507973 +Max Rotation: 3.1400000000, 3.1400000000, 3.1400000000 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 650680 +Reinsertion Accepted: 451121 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) ========= +WARNING: Matrix Inversion, Gauss-Jordan: Singular Matrix! Qst for the current component may not get calculated correctly! +TIP: Your molecule may have a hard time getting in/out of the system box. Consider making it better by using some moves or NVT moves to relax the system more! +WARNING: Matrix Inversion, Gauss-Jordan: Singular Matrix! Qst for the current component may not get calculated correctly! +TIP: Your molecule may have a hard time getting in/out of the system box. Consider making it better by using some moves or NVT moves to relax the system more! +WARNING: Matrix Inversion, Gauss-Jordan: Singular Matrix! Qst for the current component may not get calculated correctly! +TIP: Your molecule may have a hard time getting in/out of the system box. Consider making it better by using some moves or NVT moves to relax the system more! +WARNING: Matrix Inversion, Gauss-Jordan: Singular Matrix! Qst for the current component may not get calculated correctly! +TIP: Your molecule may have a hard time getting in/out of the system box. Consider making it better by using some moves or NVT moves to relax the system more! +WARNING: Matrix Inversion, Gauss-Jordan: Singular Matrix! Qst for the current component may not get calculated correctly! +TIP: Your molecule may have a hard time getting in/out of the system box. Consider making it better by using some moves or NVT moves to relax the system more! +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 2000, Average: -inf +BLOCK [1], Blocksize: 2000, Average: -inf +BLOCK [2], Blocksize: 2000, Average: -inf +BLOCK [3], Blocksize: 2000, Average: -inf +BLOCK [4], Blocksize: 2000, Average: -inf +Overall: Average: -inf, ErrorBar: -nan +----------------------------- +============================================================== +=================== BLOCK AVERAGES (LOADING: # MOLECULES)============= +COMPONENT [0] (Empty-Box.cif) +BLOCK [0], Blocksize: 2000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 2000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 2000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 2000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 2000, Average: 1.00000, ErrorBar: 0.00000 +Overall: Average: 1.00000, ErrorBar: 0.00000 +---------------------------------------------------------- +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 2000, Average: 100.00000, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 2000, Average: 100.00000, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 2000, Average: 100.00000, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 2000, Average: 100.00000, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 2000, Average: 100.00000, ErrorBar: 0.00000 +Overall: Average: 100.00000, ErrorBar: 0.00000 +---------------------------------------------------------- +====================================================================== +=====================BLOCK AVERAGES (LOADING: mg/g)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 2000, Average: -nan, ErrorBar: -nan +BLOCK [1], Blocksize: 2000, Average: -nan, ErrorBar: -nan +BLOCK [2], Blocksize: 2000, Average: -nan, ErrorBar: -nan +BLOCK [3], Blocksize: 2000, Average: -nan, ErrorBar: -nan +BLOCK [4], Blocksize: 2000, Average: -nan, ErrorBar: -nan +Overall: Average: -nan, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 2000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: mol/kg)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 2000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 2000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 2000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: g/L)============= +COMPONENT [1] (CO2) +Total Unit Cells 42875 +BLOCK [0], Blocksize: 2000, Average: 44.25973, ErrorBar: 10.43180 +BLOCK [1], Blocksize: 2000, Average: 44.15498, ErrorBar: 10.68711 +BLOCK [2], Blocksize: 2000, Average: 44.10714, ErrorBar: 11.29077 +BLOCK [3], Blocksize: 2000, Average: 44.04089, ErrorBar: 10.27745 +BLOCK [4], Blocksize: 2000, Average: 44.12939, ErrorBar: 11.34780 +Overall: Average: 44.13843, ErrorBar: 0.14300 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (VOLUME Å^3)================ +BLOCK [0], Blocksize: 2000, Average: 167316.76514, ErrorBar: 38562.98078 +BLOCK [1], Blocksize: 2000, Average: 167804.28267, ErrorBar: 39241.92844 +BLOCK [2], Blocksize: 2000, Average: 168265.22938, ErrorBar: 41644.53590 +BLOCK [3], Blocksize: 2000, Average: 168150.17023, ErrorBar: 39127.31432 +BLOCK [4], Blocksize: 2000, Average: 168121.71868, ErrorBar: 40458.65233 +Overall: Average: 167931.63322, ErrorBar: 686.70705 +---------------------------------------------------------- +============================================================== +=====================Rosenbluth Summary===================== +There are 5 blocks +=====BLOCK 0===== +Widom Performed: 0.0 +=====BLOCK 1===== +Widom Performed: 0.0 +=====BLOCK 2===== +Widom Performed: 0.0 +=====BLOCK 3===== +Widom Performed: 0.0 +=====BLOCK 4===== +Widom Performed: 0.0 +=========================AVERAGE======================== +Averaged Rosenbluth Weight: 0.0000000000 +/- 0.0000000000 +Averaged Excess Chemical Potential: 0.0000000000 +/- 0.0000000000 +Averaged Henry Coefficient [mol/kg/Pa]: 0 +/- 0 +Averaged Fugacity: 0.0000000000 +/- 0.0000000000 +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +=====================VOLUME MOVE STATISTICS for BOX [0]===================== +VOLUME MOVE ATTEMPTS: 63496 +VOLUME MOVE ACCEPTED: 33417 +VOLUME MOVE MAX CHANGE: 0.16127 +VOLUME MOVE TOOK : 35.25695 [seconds] +====================================================================== +Work took 223.736814 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -5895.44256; Real: -1974.13570 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -5895.44256, Real: -1974.13570 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 1585.86526, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 1208737.52021 (1453777.96938 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 1207155.45341 (1451875.17922 kJ/mol) +HostEwald took 0.01436 sec +Ewald Summation (total energy) on the CPU took 0.01436 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 8125, GPU WV: 8125 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: -2.15304 1.00255, GPU: -2.15304 1.00255 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00040 secs +Ewald Summation (total energy) on the GPU took 0.00014 secs +Total GPU Energy: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5895.44256, GGReal: -1974.13570, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.79846, TailE: -43.28524, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -16062.84561 (-19319.17449 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -2723.12654 (-3275.17042 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 102.92216 (123.78698 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -184.40064 (-221.78313 [K]) +Total Energy: -18867.45063 (-22692.34106 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -16062.84561 (-19319.17449 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -2723.12654 (-3275.17042 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 102.92216 (123.78698 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -184.40064 (-221.78313 [K]) +Total Energy: -18867.45063 (-22692.34106 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -16062.84561 (-19319.17449 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -2723.12654 (-3275.17042 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 102.92216 (123.78698 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -184.40064 (-221.78313 [K]) +Total Energy: -18867.45063 (-22692.34106 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -5895.44256 (-7090.59193 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -1974.13570 (-2374.34095 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 3.79846 (4.56849 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -43.28524 (-52.06021 [K]) +Total Energy: -7909.06504 (-9512.42459 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 10167.40305 (12228.58256 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 748.99084 (900.82947 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -99.12370 (-119.21848 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 141.11540 (169.72292 [K]) +Total Energy: 10958.38559 (13179.91647 [K]) +======================================================================== + *** CHECK DELTA_E (RUNNING FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 10167.40305 (12228.58256 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 748.99084 (900.82947 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -99.12370 (-119.21848 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 141.11540 (169.72292 [K]) +Total Energy: 10958.38559 (13179.91647 [K]) +======================================================================== + *** ENERGY DRIFT (CPU FINAL - RUNNING FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -0.00000 (-0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -0.00000 (-0.00000 [K]) +======================================================================== + *** GPU DRIFT (GPU FINAL - CPU FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 10328.11187 (12421.87096 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 741.24901 (891.51819 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 136.63744 (164.33716 [K]) +Total Energy: 11205.99832 (13477.72631 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 41.65903 (50.10432 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 81.22618 (97.69270 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.15474 (0.18611 [K]) +Total Energy: 123.03995 (147.98313 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 60 times, offset: 181429, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: C[0], #: 0 +PseudoAtom Type: H[1], #: 0 +PseudoAtom Type: Zn[2], #: 0 +PseudoAtom Type: N[3], #: 0 +PseudoAtom Type: O[4], #: 0 +PseudoAtom Type: C_co2[5], #: 100 +PseudoAtom Type: O_co2[6], #: 200 +PseudoAtom Type: N_n2[7], #: 0 +PseudoAtom Type: N_com[8], #: 0 +PseudoAtom Type: Lw[9], #: 0 +PseudoAtom Type: Hw[10], #: 0 +PseudoAtom Type: Ow[11], #: 0 +PseudoAtom Type: CH3_sp3[12], #: 0 +PseudoAtom Type: CH4_sp3[13], #: 0 +Total Program Size: 5580 MB +Resident Set Size: 124 MB +Shared Pages: 101 MB +Text (code): 0 MB +Data + Stack: 69 MB diff --git a/Examples/NPTMC/pseudo_atoms.def b/Examples/NPTMC/pseudo_atoms.def new file mode 100644 index 0000000..0db918f --- /dev/null +++ b/Examples/NPTMC/pseudo_atoms.def @@ -0,0 +1,17 @@ +#number of pseudo atoms +14 +#type print as chem oxi mass charge pol. +C yes C C 0 12.000 0.000 0.0 +H yes H H 0 1.0000 0.000 0.0 +Zn yes Zn Zn 0 65.390 0.000 0.0 +N yes N N 0 14.000 0.000 0.0 +O yes O O 0 15.999 0.000 0.0 +C_co2 yes C C 0 12.0 0.7000 0.0 +O_co2 yes O O 0 15.9994 -0.35 0.0 +N_n2 yes N N 0 14.0000 -0.4048 0.0 +N_com yes N N 0 0.0000 0.8096 0.0 +Lw yes L L 0 0.0 -1.04 0.0 +Hw yes H H 0 1.000794 0.52 0.0 +Ow yes O O 0 15.9994 0.0 0.0 +CH3_sp3 yes C C 0 15.04246 0.0 0.0 +CH4_sp3 yes C C 0 16.00000 0.0 0.0 diff --git a/Examples/NPTMC/simulation.input b/Examples/NPTMC/simulation.input new file mode 100644 index 0000000..cf33d0b --- /dev/null +++ b/Examples/NPTMC/simulation.input @@ -0,0 +1,41 @@ +NumberOfInitializationCycles 10000 +NumberOfEquilibrationCycles 0 +NumberOfProductionCycles 10000 + +UseMaxStep no +MaxStepPerCycle 1 + +RestartFile no +RandomSeed 0 + +Widom_Trials 10 +Widom_Orientation 10 +NumberOfBlocks 1 +AdsorbateAllocateSpace 10240 +NumberOfSimulations 1 +SingleSimulation yes + +DifferentFrameworks no +InputFileType cif +FrameworkName Empty-Box +UnitCells 0 35 35 35 + +ChargeMethod Ewald +Temperature 250 +Pressure 1744000 + +OverlapCriteria 1e5 +CutOffVDW 15.0 +CutOffCoulomb 15.0 +EwaldPrecision 1e-6 +StructureFactor_Multiplier 8 + +NPTVolumeChangeProbability 0.1 + +Component 0 MoleculeName CO2 + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 1.0 + TranslationProbability 1.0 + RotationProbability 1.0 + ReinsertionProbability 1.0 + CreateNumberOfMolecules 100 diff --git a/Examples/NVT-Gibbs/AllData/System_0/Component_0.data b/Examples/NVT-Gibbs/AllData/System_0/Component_0.data new file mode 100644 index 0000000..f7aebd1 --- /dev/null +++ b/Examples/NVT-Gibbs/AllData/System_0/Component_0.data @@ -0,0 +1 @@ +x y z charge scale scaleCoul Type diff --git a/Examples/NVT-Gibbs/AllData/System_0/Component_1.data b/Examples/NVT-Gibbs/AllData/System_0/Component_1.data new file mode 100644 index 0000000..96c1ea4 --- /dev/null +++ b/Examples/NVT-Gibbs/AllData/System_0/Component_1.data @@ -0,0 +1,2458 @@ +x y z charge scale scaleCoul Type + 0 0 13.944 29.7566 22.0236 -0.35 1 1 1 + 0 1 14.7197 30.4713 22.5066 0.7 1 1 0 + 0 2 15.4953 31.1859 22.9896 -0.35 1 1 1 + 1 0 21.5138 18.6964 31.4157 -0.35 1 1 1 + 1 1 20.9679 18.4841 32.417 0.7 1 1 0 + 1 2 20.422 18.2717 33.4183 -0.35 1 1 1 + 2 0 13.2099 20.43 22.6801 -0.35 1 1 1 + 2 1 13.6433 20.2119 21.6265 0.7 1 1 0 + 2 2 14.0767 19.9938 20.5728 -0.35 1 1 1 + 3 0 21.7245 5.63819 0.472253 -0.35 1 1 1 + 3 1 20.9236 4.80135 0.534666 0.7 1 1 0 + 3 2 20.1227 3.96451 0.597078 -0.35 1 1 1 + 4 0 11.2907 17.1219 29.7005 -0.35 1 1 1 + 4 1 10.3773 17.8143 29.5221 0.7 1 1 0 + 4 2 9.46389 18.5068 29.3437 -0.35 1 1 1 + 5 0 33.6329 23.5016 15.0301 -0.35 1 1 1 + 5 1 32.4958 23.711 15.123 0.7 1 1 0 + 5 2 31.3586 23.9205 15.2158 -0.35 1 1 1 + 6 0 8.19496 32.0535 14.1528 -0.35 1 1 1 + 6 1 9.1926 32.0968 13.5625 0.7 1 1 0 + 6 2 10.1902 32.1401 12.9722 -0.35 1 1 1 + 7 0 18.5344 26.3322 2.12009 -0.35 1 1 1 + 7 1 18.5409 25.4876 2.91511 0.7 1 1 0 + 7 2 18.5474 24.6429 3.71014 -0.35 1 1 1 + 8 0 31.3144 12.4566 0.266223 -0.35 1 1 1 + 8 1 31.0599 13.4953 0.715716 0.7 1 1 0 + 8 2 30.8054 14.5339 1.16521 -0.35 1 1 1 + 9 0 -0.323612 11.468 0.674767 -0.35 1 1 1 + 9 1 0.669294 11.8144 0.18515 0.7 1 1 0 + 9 2 1.6622 12.1608 -0.304466 -0.35 1 1 1 + 10 0 29.8941 1.45871 36.1365 -0.35 1 1 1 + 10 1 31.032 1.68158 36.1681 0.7 1 1 0 + 10 2 32.17 1.90444 36.1998 -0.35 1 1 1 + 11 0 4.5463 11.067 37.7535 -0.35 1 1 1 + 11 1 4.70094 11.4085 36.6557 0.7 1 1 0 + 11 2 4.85557 11.7499 35.558 -0.35 1 1 1 + 12 0 13.772 8.06581 8.40432 -0.35 1 1 1 + 12 1 13.7614 7.32344 7.51305 0.7 1 1 0 + 12 2 13.7507 6.58106 6.62178 -0.35 1 1 1 + 13 0 8.27914 33.908 5.81708 -0.35 1 1 1 + 13 1 8.39329 33.5896 4.70748 0.7 1 1 0 + 13 2 8.50744 33.2712 3.59789 -0.35 1 1 1 + 14 0 26.0567 35.5804 29.7746 -0.35 1 1 1 + 14 1 25.4806 36.5858 29.7205 0.7 1 1 0 + 14 2 24.9045 37.5912 29.6665 -0.35 1 1 1 + 15 0 24.7557 11.8628 32.7991 -0.35 1 1 1 + 15 1 25.5579 11.6379 31.9919 0.7 1 1 0 + 15 2 26.36 11.4129 31.1847 -0.35 1 1 1 + 16 0 21.4044 37.1581 11.9163 -0.35 1 1 1 + 16 1 20.596 36.4498 11.4799 0.7 1 1 0 + 16 2 19.7877 35.7416 11.0434 -0.35 1 1 1 + 17 0 8.33924 11.3506 36.4499 -0.35 1 1 1 + 17 1 7.97525 10.7611 37.3803 0.7 1 1 0 + 17 2 7.61126 10.1716 38.3106 -0.35 1 1 1 + 18 0 9.45056 34.6641 11.3131 -0.35 1 1 1 + 18 1 10.4675 34.6195 10.7568 0.7 1 1 0 + 18 2 11.4844 34.5748 10.2005 -0.35 1 1 1 + 19 0 11.2879 28.6026 21.6317 -0.35 1 1 1 + 19 1 12.0031 27.6925 21.7069 0.7 1 1 0 + 19 2 12.7184 26.7823 21.7822 -0.35 1 1 1 + 20 0 20.4834 28.055 31.3047 -0.35 1 1 1 + 20 1 20.124 27.3274 32.1336 0.7 1 1 0 + 20 2 19.7645 26.5999 32.9626 -0.35 1 1 1 + 21 0 2.52232 16.7855 28.3902 -0.35 1 1 1 + 21 1 1.52826 16.7838 27.7923 0.7 1 1 0 + 21 2 0.53419 16.7822 27.1945 -0.35 1 1 1 + 22 0 27.5641 17.5222 28.1879 -0.35 1 1 1 + 22 1 28.6835 17.2238 28.1287 0.7 1 1 0 + 22 2 29.8029 16.9254 28.0695 -0.35 1 1 1 + 23 0 22.2926 10.9042 12.5912 -0.35 1 1 1 + 23 1 22.0851 11.915 13.1211 0.7 1 1 0 + 23 2 21.8777 12.9258 13.651 -0.35 1 1 1 + 24 0 16.0683 9.37558 7.49091 -0.35 1 1 1 + 24 1 17.0349 9.85123 7.92099 0.7 1 1 0 + 24 2 18.0016 10.3269 8.35106 -0.35 1 1 1 + 25 0 6.54887 35.1928 12.4157 -0.35 1 1 1 + 25 1 7.37553 35.4536 13.1865 0.7 1 1 0 + 25 2 8.20218 35.7144 13.9574 -0.35 1 1 1 + 26 0 22.8273 36.688 31.6471 -0.35 1 1 1 + 26 1 23.1423 37.7792 31.8828 0.7 1 1 0 + 26 2 23.4573 38.8705 32.1186 -0.35 1 1 1 + 27 0 4.73303 18.4555 32.8127 -0.35 1 1 1 + 27 1 5.64916 18.3998 32.1034 0.7 1 1 0 + 27 2 6.56529 18.3442 31.394 -0.35 1 1 1 + 28 0 33.0316 3.43494 25.2771 -0.35 1 1 1 + 28 1 32.8975 3.99399 24.2696 0.7 1 1 0 + 28 2 32.7633 4.55303 23.2621 -0.35 1 1 1 + 29 0 15.4465 0.1463 28.6955 -0.35 1 1 1 + 29 1 15.8657 0.753255 27.8003 0.7 1 1 0 + 29 2 16.2849 1.36021 26.905 -0.35 1 1 1 + 30 0 18.6673 35.4328 1.81982 -0.35 1 1 1 + 30 1 18.7529 34.3102 1.54054 0.7 1 1 0 + 30 2 18.8386 33.1875 1.26125 -0.35 1 1 1 + 31 0 13.401 15.8702 34.9241 -0.35 1 1 1 + 31 1 14.3686 15.5386 34.377 0.7 1 1 0 + 31 2 15.3362 15.2069 33.8298 -0.35 1 1 1 + 32 0 -0.0699049 18.9365 31.1129 -0.35 1 1 1 + 32 1 -0.0745858 17.847 30.7148 0.7 1 1 0 + 32 2 -0.0792667 16.7574 30.3166 -0.35 1 1 1 + 33 0 7.27388 2.01444 13.5832 -0.35 1 1 1 + 33 1 7.98763 2.92868 13.6015 0.7 1 1 0 + 33 2 8.70138 3.84291 13.6199 -0.35 1 1 1 + 34 0 7.92601 13.3174 20.7105 -0.35 1 1 1 + 34 1 7.69802 12.4052 21.3897 0.7 1 1 0 + 34 2 7.47002 11.4929 22.0689 -0.35 1 1 1 + 35 0 25.3099 32.1341 9.48678 -0.35 1 1 1 + 35 1 24.5508 31.3685 9.91481 0.7 1 1 0 + 35 2 23.7916 30.6029 10.3428 -0.35 1 1 1 + 36 0 31.6409 13.7045 25.4895 -0.35 1 1 1 + 36 1 31.6898 13.1778 26.5219 0.7 1 1 0 + 36 2 31.7386 12.6511 27.5543 -0.35 1 1 1 + 37 0 35.2255 2.17416 35.9803 -0.35 1 1 1 + 37 1 34.8168 3.24124 36.18 0.7 1 1 0 + 37 2 34.4081 4.30833 36.3797 -0.35 1 1 1 + 38 0 18.8866 6.41245 24.5208 -0.35 1 1 1 + 38 1 19.5451 5.56464 24.0812 0.7 1 1 0 + 38 2 20.2036 4.71683 23.6417 -0.35 1 1 1 + 39 0 25.44 25.7561 28.5435 -0.35 1 1 1 + 39 1 25.7341 24.6664 28.811 0.7 1 1 0 + 39 2 26.0282 23.5766 29.0784 -0.35 1 1 1 + 40 0 16.1992 1.50811 5.76927 -0.35 1 1 1 + 40 1 17.0976 2.15104 6.12306 0.7 1 1 0 + 40 2 17.996 2.79398 6.47685 -0.35 1 1 1 + 41 0 28.579 20.2536 20.7515 -0.35 1 1 1 + 41 1 29.2556 21.0756 21.212 0.7 1 1 0 + 41 2 29.9321 21.8976 21.6726 -0.35 1 1 1 + 42 0 4.58546 2.09086 1.68067 -0.35 1 1 1 + 42 1 5.4144 2.0214 0.872201 0.7 1 1 0 + 42 2 6.24335 1.95195 0.0637271 -0.35 1 1 1 + 43 0 17.746 0.605714 9.70422 -0.35 1 1 1 + 43 1 16.9426 0.293613 10.4805 0.7 1 1 0 + 43 2 16.1391 -0.0184873 11.2569 -0.35 1 1 1 + 44 0 3.06517 11.3085 31.8501 -0.35 1 1 1 + 44 1 2.86318 11.8947 32.8305 0.7 1 1 0 + 44 2 2.66119 12.4809 33.8109 -0.35 1 1 1 + 45 0 6.47272 11.4998 31.4573 -0.35 1 1 1 + 45 1 7.0444 10.531 31.174 0.7 1 1 0 + 45 2 7.61607 9.56226 30.8907 -0.35 1 1 1 + 46 0 15.3464 11.231 3.91266 -0.35 1 1 1 + 46 1 14.7199 11.5979 3.00798 0.7 1 1 0 + 46 2 14.0934 11.9649 2.10329 -0.35 1 1 1 + 47 0 26.0136 12.244 24.9439 -0.35 1 1 1 + 47 1 25.6348 11.5967 25.8288 0.7 1 1 0 + 47 2 25.2559 10.9494 26.7137 -0.35 1 1 1 + 48 0 21.0844 29.1773 3.26385 -0.35 1 1 1 + 48 1 20.8721 30.3163 3.2078 0.7 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1 1 + 94 0 3.71201 50.6959 55.4545 -0.35 1 1 1 + 94 1 3.12883 50.2195 56.3368 0.7 1 1 0 + 94 2 2.54566 49.7431 57.2192 -0.35 1 1 1 + 95 0 45.2997 39.7348 64.4623 -0.35 1 1 1 + 95 1 46.4304 39.6304 64.6994 0.7 1 1 0 + 95 2 47.5611 39.526 64.9365 -0.35 1 1 1 + 96 0 45.0853 47.4631 38.6422 -0.35 1 1 1 + 96 1 44.1907 47.1401 37.9781 0.7 1 1 0 + 96 2 43.2961 46.8172 37.3141 -0.35 1 1 1 + 97 0 12.9775 22.6267 -0.472692 -0.35 1 1 1 + 97 1 13.5878 21.9644 0.258379 0.7 1 1 0 + 97 2 14.198 21.302 0.989449 -0.35 1 1 1 + 98 0 38.7775 14.9823 64.7554 -0.35 1 1 1 + 98 1 38.1107 14.0422 64.8867 0.7 1 1 0 + 98 2 37.4438 13.1022 65.0181 -0.35 1 1 1 + 99 0 69.0278 69.7801 53.3034 -0.35 1 1 1 + 99 1 67.9692 69.4037 53.5918 0.7 1 1 0 + 99 2 66.9105 69.0272 53.8801 -0.35 1 1 1 + 100 0 27.8795 32.4723 25.3651 -0.35 1 1 1 + 100 1 28.1509 33.3312 24.6342 0.7 1 1 0 + 100 2 28.4222 34.1901 23.9032 -0.35 1 1 1 + 101 0 70.5826 12.6781 34.6169 -0.35 1 1 1 + 101 1 70.0786 12.8316 33.5835 0.7 1 1 0 + 101 2 69.5746 12.9852 32.55 -0.35 1 1 1 + 102 0 9.5876 20.8612 48.8162 -0.35 1 1 1 + 102 1 9.5797 21.7671 49.5406 0.7 1 1 0 + 102 2 9.5718 22.673 50.2651 -0.35 1 1 1 + 103 0 47.9486 62.4859 14.7118 -0.35 1 1 1 + 103 1 47.3894 62.5509 15.7261 0.7 1 1 0 + 103 2 46.8303 62.6159 16.7404 -0.35 1 1 1 + 104 0 46.406 53.0947 8.54025 -0.35 1 1 1 + 104 1 46.3181 52.6946 7.45499 0.7 1 1 0 + 104 2 46.2302 52.2945 6.36972 -0.35 1 1 1 + 105 0 26.9744 48.4757 27.6758 -0.35 1 1 1 + 105 1 25.8527 48.7711 27.6798 0.7 1 1 0 + 105 2 24.731 49.0666 27.6838 -0.35 1 1 1 + 106 0 10.1488 3.79713 63.7411 -0.35 1 1 1 + 106 1 9.51048 4.09667 64.6622 0.7 1 1 0 + 106 2 8.87216 4.39621 65.5833 -0.35 1 1 1 + 107 0 29.2382 43.3333 2.47242 -0.35 1 1 1 + 107 1 30.2221 42.7281 2.57839 0.7 1 1 0 + 107 2 31.206 42.1228 2.68436 -0.35 1 1 1 + 108 0 56.6266 5.74089 27.6416 -0.35 1 1 1 + 108 1 56.7187 4.61046 27.3982 0.7 1 1 0 + 108 2 56.8109 3.48004 27.1548 -0.35 1 1 1 + 109 0 48.4832 19.8059 36.4477 -0.35 1 1 1 + 109 1 47.7652 18.9263 36.2102 0.7 1 1 0 + 109 2 47.0471 18.0468 35.9727 -0.35 1 1 1 + 110 0 44.9264 42.3275 28.6188 -0.35 1 1 1 + 110 1 45.2654 43.1385 29.3758 0.7 1 1 0 + 110 2 45.6043 43.9495 30.1327 -0.35 1 1 1 + 111 0 41.8074 24.8345 69.6088 -0.35 1 1 1 + 111 1 40.829 24.3722 70.0267 0.7 1 1 0 + 111 2 39.8507 23.9098 70.4446 -0.35 1 1 1 + 112 0 39.7493 1.35182 4.20619 -0.35 1 1 1 + 112 1 40.4624 1.2064 5.10949 0.7 1 1 0 + 112 2 41.1755 1.06098 6.01278 -0.35 1 1 1 + 113 0 15.9877 36.8888 30.3071 -0.35 1 1 1 + 113 1 15.7641 37.5266 29.3644 0.7 1 1 0 + 113 2 15.5404 38.1644 28.4216 -0.35 1 1 1 + 114 0 29.6444 63.9012 5.49079 -0.35 1 1 1 + 114 1 29.5603 65.0516 5.36781 0.7 1 1 0 + 114 2 29.4762 66.202 5.24483 -0.35 1 1 1 + 115 0 42.1413 36.8205 53.7902 -0.35 1 1 1 + 115 1 42.3193 37.886 53.3676 0.7 1 1 0 + 115 2 42.4972 38.9515 52.9449 -0.35 1 1 1 + 116 0 18.1491 28.2067 21.405 -0.35 1 1 1 + 116 1 19.0165 28.8325 20.956 0.7 1 1 0 + 116 2 19.884 29.4583 20.5071 -0.35 1 1 1 + 117 0 57.2837 58.7758 60.994 -0.35 1 1 1 + 117 1 57.6591 58.7014 62.0891 0.7 1 1 0 + 117 2 58.0345 58.6271 63.1841 -0.35 1 1 1 + 118 0 59.8748 17.7258 42.2415 -0.35 1 1 1 + 118 1 60.9075 17.4443 41.7942 0.7 1 1 0 + 118 2 61.9401 17.1628 41.3468 -0.35 1 1 1 + 119 0 50.9289 41.3423 9.05744 -0.35 1 1 1 + 119 1 50.2385 40.5533 9.55387 0.7 1 1 0 + 119 2 49.5481 39.7643 10.0503 -0.35 1 1 1 + 120 0 12.5728 35.1697 53.2863 -0.35 1 1 1 + 120 1 13.6205 35.6619 53.3617 0.7 1 1 0 + 120 2 14.6681 36.1542 53.4372 -0.35 1 1 1 + 121 0 35.7735 37.3515 51.1268 -0.35 1 1 1 + 121 1 34.8112 37.0291 50.5649 0.7 1 1 0 + 121 2 33.8489 36.7067 50.003 -0.35 1 1 1 + 122 0 8.80466 19.5076 52.1182 -0.35 1 1 1 + 122 1 9.01915 18.5132 51.5608 0.7 1 1 0 + 122 2 9.23365 17.5188 51.0034 -0.35 1 1 1 + 123 0 30.7786 27.4553 27.3978 -0.35 1 1 1 + 123 1 31.0978 28.5361 27.1226 0.7 1 1 0 + 123 2 31.417 29.6168 26.8473 -0.35 1 1 1 + 124 0 53.3695 43.4011 6.12378 -0.35 1 1 1 + 124 1 52.8874 44.2497 6.75077 0.7 1 1 0 + 124 2 52.4053 45.0983 7.37775 -0.35 1 1 1 + 125 0 8.85602 44.73 4.07515 -0.35 1 1 1 + 125 1 8.82847 45.8897 4.07979 0.7 1 1 0 + 125 2 8.80092 47.0493 4.08443 -0.35 1 1 1 + 126 0 43.0459 32.3402 23.5242 -0.35 1 1 1 + 126 1 43.3819 33.1204 22.7342 0.7 1 1 0 + 126 2 43.7178 33.9006 21.9443 -0.35 1 1 1 + 127 0 52.2815 29.3238 25.3011 -0.35 1 1 1 + 127 1 51.4026 28.5909 25.1108 0.7 1 1 0 + 127 2 50.5238 27.8581 24.9205 -0.35 1 1 1 + 128 0 30.0756 46.2936 28.1016 -0.35 1 1 1 + 128 1 28.9705 46.0728 28.3767 0.7 1 1 0 + 128 2 27.8654 45.852 28.6517 -0.35 1 1 1 + 129 0 40.6596 57.4406 30.7637 -0.35 1 1 1 + 129 1 39.7537 57.2771 30.0579 0.7 1 1 0 + 129 2 38.8477 57.1135 29.3522 -0.35 1 1 1 + 130 0 19.6902 35.0992 21.7971 -0.35 1 1 1 + 130 1 19.7313 34.0106 22.1957 0.7 1 1 0 + 130 2 19.7725 32.9221 22.5943 -0.35 1 1 1 + 131 0 41.642 53.304 40.563 -0.35 1 1 1 + 131 1 40.6673 52.684 40.6686 0.7 1 1 0 + 131 2 39.6926 52.064 40.7742 -0.35 1 1 1 + 132 0 35.8736 53.6465 27.6943 -0.35 1 1 1 + 132 1 34.8436 53.8225 28.1981 0.7 1 1 0 + 132 2 33.8137 53.9985 28.702 -0.35 1 1 1 + 133 0 51.4455 36.8997 13.9296 -0.35 1 1 1 + 133 1 50.53 36.9603 13.2198 0.7 1 1 0 + 133 2 49.6144 37.0209 12.5101 -0.35 1 1 1 + 134 0 6.57333 39.5523 51.4363 -0.35 1 1 1 + 134 1 7.02035 40.2559 52.2429 0.7 1 1 0 + 134 2 7.46736 40.9595 53.0496 -0.35 1 1 1 + 135 0 22.0211 20.4315 62.917 -0.35 1 1 1 + 135 1 22.4774 21.4936 63.0134 0.7 1 1 0 + 135 2 22.9337 22.5557 63.1097 -0.35 1 1 1 + 136 0 74.3461 35.2125 16.6904 -0.35 1 1 1 + 136 1 74.954 36.0584 16.18 0.7 1 1 0 + 136 2 75.5619 36.9044 15.6697 -0.35 1 1 1 + 137 0 2.99443 34.2811 8.77802 -0.35 1 1 1 + 137 1 4.10407 33.943 8.77736 0.7 1 1 0 + 137 2 5.2137 33.6049 8.77671 -0.35 1 1 1 + 138 0 28.2542 23.8458 8.94916 -0.35 1 1 1 + 138 1 28.5989 22.7394 9.00182 0.7 1 1 0 + 138 2 28.9436 21.6331 9.05449 -0.35 1 1 1 + 139 0 64.2404 31.8575 55.28 -0.35 1 1 1 + 139 1 64.8356 32.7571 55.7068 0.7 1 1 0 + 139 2 65.4307 33.6567 56.1336 -0.35 1 1 1 + 140 0 10.1579 9.05403 20.3348 -0.35 1 1 1 + 140 1 10.7159 9.17817 21.3442 0.7 1 1 0 + 140 2 11.2739 9.30231 22.3535 -0.35 1 1 1 + 141 0 59.1435 6.47719 46.9656 -0.35 1 1 1 + 141 1 59.7828 5.79426 47.6515 0.7 1 1 0 + 141 2 60.4221 5.11132 48.3375 -0.35 1 1 1 + 142 0 18.4689 6.4767 34.3228 -0.35 1 1 1 + 142 1 18.8194 6.28541 33.2337 0.7 1 1 0 + 142 2 19.1699 6.09413 32.1446 -0.35 1 1 1 + 143 0 55.6033 63.0484 24.0106 -0.35 1 1 1 + 143 1 55.2521 64.0015 23.4503 0.7 1 1 0 + 143 2 54.901 64.9545 22.89 -0.35 1 1 1 + 144 0 20.3338 53.2186 58.5357 -0.35 1 1 1 + 144 1 19.7406 52.4174 57.9426 0.7 1 1 0 + 144 2 19.1474 51.6162 57.3495 -0.35 1 1 1 + 145 0 9.41554 0.330573 62.4237 -0.35 1 1 1 + 145 1 9.0695 0.504408 63.5171 0.7 1 1 0 + 145 2 8.72345 0.678242 64.6106 -0.35 1 1 1 + 146 0 12.9023 27.8063 59.7745 -0.35 1 1 1 + 146 1 13.8279 27.35 59.2447 0.7 1 1 0 + 146 2 14.7534 26.8937 58.7148 -0.35 1 1 1 + 147 0 56.174 60.8946 3.76098 -0.35 1 1 1 + 147 1 55.9358 62.0254 3.66116 0.7 1 1 0 + 147 2 55.6975 63.1563 3.56135 -0.35 1 1 1 + 148 0 -4.45546 17.3324 33.9733 -0.35 1 1 1 + 148 1 -5.01306 17.565 34.9636 0.7 1 1 0 + 148 2 -5.57066 17.7975 35.9538 -0.35 1 1 1 + 149 0 20.3373 19.8765 19.8234 -0.35 1 1 1 + 149 1 20.9422 20.8126 20.145 0.7 1 1 0 + 149 2 21.5471 21.7487 20.4667 -0.35 1 1 1 + 150 0 14.3279 59.3727 17.7183 -0.35 1 1 1 + 150 1 13.4306 58.6409 17.6476 0.7 1 1 0 + 150 2 12.5333 57.9092 17.5768 -0.35 1 1 1 + 151 0 11.6094 46.4036 65.2299 -0.35 1 1 1 + 151 1 11.3827 45.4745 64.5734 0.7 1 1 0 + 151 2 11.1559 44.5454 63.9169 -0.35 1 1 1 + 152 0 20.713 69.7923 59.7088 -0.35 1 1 1 + 152 1 21.8099 69.5962 60.0313 0.7 1 1 0 + 152 2 22.9068 69.4002 60.3537 -0.35 1 1 1 + 153 0 48.197 26.3401 31.1488 -0.35 1 1 1 + 153 1 48.1368 25.7788 30.1354 0.7 1 1 0 + 153 2 48.0766 25.2176 29.122 -0.35 1 1 1 + 154 0 66.0704 50.319 82.518 -0.35 1 1 1 + 154 1 66.4617 50.116 81.445 0.7 1 1 0 + 154 2 66.8529 49.9131 80.3719 -0.35 1 1 1 + 155 0 42.3112 17.357 2.54794 -0.35 1 1 1 + 155 1 41.3979 16.6739 2.33657 0.7 1 1 0 + 155 2 40.4845 15.9907 2.1252 -0.35 1 1 1 + 156 0 3.26842 23.0671 67.8341 -0.35 1 1 1 + 156 1 4.3542 22.8583 67.4833 0.7 1 1 0 + 156 2 5.43999 22.6495 67.1325 -0.35 1 1 1 + 157 0 34.7179 68.5728 35.9978 -0.35 1 1 1 + 157 1 34.9275 68.6339 37.137 0.7 1 1 0 + 157 2 35.1372 68.695 38.2763 -0.35 1 1 1 + 158 0 23.2148 20.948 45.6826 -0.35 1 1 1 + 158 1 23.5508 20.3192 44.7675 0.7 1 1 0 + 158 2 23.8869 19.6905 43.8524 -0.35 1 1 1 + 159 0 47.0286 55.2267 27.9541 -0.35 1 1 1 + 159 1 47.9046 55.9862 27.9184 0.7 1 1 0 + 159 2 48.7807 56.7457 27.8827 -0.35 1 1 1 + 160 0 46.2809 12.2802 67.256 -0.35 1 1 1 + 160 1 46.8393 11.2644 67.3011 0.7 1 1 0 + 160 2 47.3978 10.2487 67.3463 -0.35 1 1 1 + 161 0 22.7022 23.1634 3.84098 -0.35 1 1 1 + 161 1 22.4434 22.209 4.44736 0.7 1 1 0 + 161 2 22.1845 21.2546 5.05374 -0.35 1 1 1 + 162 0 27.7803 56.6055 48.9724 -0.35 1 1 1 + 162 1 28.4888 57.4074 49.4203 0.7 1 1 0 + 162 2 29.1973 58.2094 49.8681 -0.35 1 1 1 + 163 0 53.3417 6.43946 13.0028 -0.35 1 1 1 + 163 1 54.2585 6.43353 12.2921 0.7 1 1 0 + 163 2 55.1753 6.4276 11.5814 -0.35 1 1 1 + 164 0 43.5821 1.00138 18.643 -0.35 1 1 1 + 164 1 44.5242 0.792985 17.9989 0.7 1 1 0 + 164 2 45.4662 0.584587 17.3549 -0.35 1 1 1 + 165 0 27.2406 19.3527 38.698 -0.35 1 1 1 + 165 1 26.6296 20.3139 38.4778 0.7 1 1 0 + 165 2 26.0187 21.2751 38.2577 -0.35 1 1 1 + 166 0 23.9084 17.4657 64.6348 -0.35 1 1 1 + 166 1 23.5415 16.4502 65.0586 0.7 1 1 0 + 166 2 23.1746 15.4346 65.4825 -0.35 1 1 1 + 167 0 30.289 18.5448 73.0936 -0.35 1 1 1 + 167 1 30.1777 19.6724 72.845 0.7 1 1 0 + 167 2 30.0664 20.8 72.5965 -0.35 1 1 1 + 168 0 4.8311 52.9928 60.9261 -0.35 1 1 1 + 168 1 5.26755 53.4672 59.9617 0.7 1 1 0 + 168 2 5.704 53.9416 58.9973 -0.35 1 1 1 + 169 0 67.1366 61.9987 14.7541 -0.35 1 1 1 + 169 1 67.2331 61.0867 15.4644 0.7 1 1 0 + 169 2 67.3295 60.1746 16.1746 -0.35 1 1 1 + 170 0 73.8893 16.8168 48.2334 -0.35 1 1 1 + 170 1 74.1633 17.4077 49.1932 0.7 1 1 0 + 170 2 74.4373 17.9985 50.1531 -0.35 1 1 1 + 171 0 14.2137 18.891 48.5291 -0.35 1 1 1 + 171 1 13.0702 18.8395 48.717 0.7 1 1 0 + 171 2 11.9266 18.788 48.9048 -0.35 1 1 1 + 172 0 50.9925 3.19624 7.81941 -0.35 1 1 1 + 172 1 51.9355 2.6012 8.13927 0.7 1 1 0 + 172 2 52.8785 2.00616 8.45913 -0.35 1 1 1 + 173 0 28.256 70.7051 35.7199 -0.35 1 1 1 + 173 1 29.1083 71.1414 36.3747 0.7 1 1 0 + 173 2 29.9606 71.5778 37.0295 -0.35 1 1 1 + 174 0 41.2152 57.4983 9.52535 -0.35 1 1 1 + 174 1 40.5627 58.21 10.1683 0.7 1 1 0 + 174 2 39.9103 58.9217 10.8112 -0.35 1 1 1 + 175 0 74.1472 69.615 5.01232 -0.35 1 1 1 + 175 1 74.0283 70.0599 6.07699 0.7 1 1 0 + 175 2 73.9093 70.5047 7.14165 -0.35 1 1 1 + 176 0 33.6648 14.6192 39.9896 -0.35 1 1 1 + 176 1 34.5867 15.3008 39.8134 0.7 1 1 0 + 176 2 35.5086 15.9825 39.6372 -0.35 1 1 1 + 177 0 14.0864 24.085 34.9664 -0.35 1 1 1 + 177 1 14.5977 23.0462 35.0387 0.7 1 1 0 + 177 2 15.109 22.0075 35.1111 -0.35 1 1 1 + 178 0 10.4697 23.2605 47.0463 -0.35 1 1 1 + 178 1 10.9088 22.5003 46.2881 0.7 1 1 0 + 178 2 11.3478 21.74 45.5299 -0.35 1 1 1 + 179 0 8.84559 16.9374 15.6079 -0.35 1 1 1 + 179 1 9.28546 16.6891 14.5637 0.7 1 1 0 + 179 2 9.72533 16.4408 13.5194 -0.35 1 1 1 + 180 0 7.30774 35.8917 53.6889 -0.35 1 1 1 + 180 1 8.04089 36.6231 53.1662 0.7 1 1 0 + 180 2 8.77405 37.3544 52.6435 -0.35 1 1 1 + 181 0 56.3581 56.418 26.0325 -0.35 1 1 1 + 181 1 56.295 55.9219 24.9858 0.7 1 1 0 + 181 2 56.2318 55.4259 23.9391 -0.35 1 1 1 + 182 0 5.87871 59.1361 57.2431 -0.35 1 1 1 + 182 1 6.86009 59.6972 56.983 0.7 1 1 0 + 182 2 7.84148 60.2583 56.7229 -0.35 1 1 1 + 183 0 64.4211 47.9808 11.9634 -0.35 1 1 1 + 183 1 63.9218 48.9781 12.2821 0.7 1 1 0 + 183 2 63.4224 49.9754 12.6009 -0.35 1 1 1 diff --git a/Examples/NVT-Gibbs/Empty-Box.cif b/Examples/NVT-Gibbs/Empty-Box.cif index ac8d188..a529e29 100644 --- a/Examples/NVT-Gibbs/Empty-Box.cif +++ b/Examples/NVT-Gibbs/Empty-Box.cif @@ -12,13 +12,13 @@ _citation_page_first 127 _citation_page_last 132 _citation_year 1987 -_cell_length_a 40.0 -_cell_length_b 40.0 -_cell_length_c 40.0 +_cell_length_a 1.0 +_cell_length_b 1.0 +_cell_length_c 1.0 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 -_cell_volume 64000 +_cell_volume 1 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 1' diff --git a/Examples/NVT-Gibbs/FirstBead/Energy.data b/Examples/NVT-Gibbs/FirstBead/Energy.data new file mode 100644 index 0000000..217660c --- /dev/null +++ b/Examples/NVT-Gibbs/FirstBead/Energy.data @@ -0,0 +1 @@ +PosA PosB TypeA TypeB E diff --git a/Examples/NVT-Gibbs/Movies/System_0/result.data b/Examples/NVT-Gibbs/Movies/System_0/result.data deleted file mode 100644 index 23d9c1f..0000000 --- a/Examples/NVT-Gibbs/Movies/System_0/result.data +++ /dev/null @@ -1,1864 +0,0 @@ -# LAMMPS data file written by WriteLammpsdata function in RASPA(written by Zhao Li) -1803 atoms -0 bonds -0 angles -0 dihedrals -0 impropers -0 38.6755 xlo xhi -0 38.6755 ylo yhi -0 38.6755 zlo zhi -2.36819e-15 2.36819e-15 2.36819e-15 xy xz yz - -18 atom types -0 bond types -0 angle types -0 dihedral types -0 improper types - -Masses - -1 0 # C -2 0 # H -3 0 # N -4 0 # P -5 0 # Ni -6 0 # Ht -7 0 # OT -8 0 # Op -9 0 # Ow -10 0 # Hw -11 0 # Lw -12 0 # Zr -13 0 # Cl -14 0 # O -15 0 # Si -16 0 # CH4 -17 0 # C_co2 -18 0 # O_co2 - -Pair Coeffs - -1 0.104809 3.43 # C -2 0.0439235 2.57 # H -3 0.0688809 3.26 # N -4 0.304449 3.69 # P -5 0.0149784 2.52 # Ni -6 0 0 # Ht -7 0.184502 3.02 # OT -8 0.154744 3.154 # Op -9 0.154744 3.154 # Ow -10 0 0 # Hw -11 0 0 # Lw -12 0.0688851 2.78317 # Zr -13 0.0998719 4.3 # Cl -14 0.105147 3.3 # O -15 0.0436457 2.3 # Si -16 0.314448 3.72 # CH4 -17 0.059384 2.745 # C_co2 -18 0.169962 3.017 # O_co2 - -Atoms - -1 2 18 -0.3256 14.9891 21.8083 21.2854 # O_co2 -2 2 17 0.6512 14.5152 21.644 22.3313 # C_co2 -3 2 18 -0.3256 14.0413 21.4797 23.3773 # O_co2 -4 3 18 -0.3256 21.5683 3.95443 27.7306 # O_co2 -5 3 17 0.6512 22.3148 4.79111 27.4335 # C_co2 -6 3 18 -0.3256 23.0613 5.6278 27.1364 # O_co2 -7 4 18 -0.3256 2.82656 12.6368 0.110004 # O_co2 -8 4 17 0.6512 2.13003 12.0731 0.846683 # C_co2 -9 4 18 -0.3256 1.4335 11.5094 1.58336 # O_co2 -10 5 18 -0.3256 14.7187 1.61934 29.2534 # O_co2 -11 5 17 0.6512 15.6245 1.65309 29.9772 # C_co2 -12 5 18 -0.3256 16.5303 1.68684 30.7011 # O_co2 -13 6 18 -0.3256 25.2941 38.5042 31.4684 # O_co2 -14 6 17 0.6512 25.2104 37.4422 31.0094 # C_co2 -15 6 18 -0.3256 25.1267 36.3801 30.5504 # O_co2 -16 7 18 -0.3256 37.7778 15.2232 2.13779 # O_co2 -17 7 17 0.6512 37.2813 14.9658 1.12152 # C_co2 -18 7 18 -0.3256 36.7848 14.7083 0.10524 # O_co2 -19 8 18 -0.3256 2.99863 20.2472 1.37522 # O_co2 -20 8 17 0.6512 2.22957 21.0373 1.01479 # C_co2 -21 8 18 -0.3256 1.4605 21.8274 0.654351 # O_co2 -22 9 18 -0.3256 17.9651 19.0376 30.7858 # O_co2 -23 9 17 0.6512 17.4391 19.5069 29.8646 # C_co2 -24 9 18 -0.3256 16.9132 19.9763 28.9433 # O_co2 -25 10 18 -0.3256 0.819872 22.747 16.9767 # O_co2 -26 10 17 0.6512 1.19515 23.3675 17.8821 # C_co2 -27 10 18 -0.3256 1.57042 23.988 18.7875 # O_co2 -28 11 18 -0.3256 16.0249 16.7279 15.2632 # O_co2 -29 11 17 0.6512 16.7665 17.5928 15.4814 # C_co2 -30 11 18 -0.3256 17.5081 18.4576 15.6996 # O_co2 -31 12 18 -0.3256 0.290838 15.4395 14.6348 # O_co2 -32 12 17 0.6512 1.32518 15.2148 15.1094 # C_co2 -33 12 18 -0.3256 2.35952 14.9901 15.584 # O_co2 -34 13 18 -0.3256 22.9214 9.676 16.5961 # O_co2 -35 13 17 0.6512 23.713 10.1216 15.8747 # C_co2 -36 13 18 -0.3256 24.5046 10.5671 15.1532 # O_co2 -37 14 18 -0.3256 10.3669 33.3238 5.50306 # O_co2 -38 14 17 0.6512 10.1288 32.3168 6.0274 # C_co2 -39 14 18 -0.3256 9.89078 31.3099 6.55174 # O_co2 -40 15 18 -0.3256 6.61293 13.5829 35.0497 # O_co2 -41 15 17 0.6512 6.79534 14.699 35.3078 # C_co2 -42 15 18 -0.3256 6.97774 15.8151 35.5659 # O_co2 -43 16 18 -0.3256 20.1447 11.5746 23.2469 # O_co2 -44 16 17 0.6512 20.9656 11.4248 24.0527 # C_co2 -45 16 18 -0.3256 21.7864 11.275 24.8586 # O_co2 -46 17 18 -0.3256 12.7423 0.163462 13.5515 # O_co2 -47 17 17 0.6512 13.2309 1.21548 13.5619 # C_co2 -48 17 18 -0.3256 13.7196 2.2675 13.5723 # O_co2 -49 18 18 -0.3256 25.7311 31.8318 16.0728 # O_co2 -50 18 17 0.6512 25.3123 31.8869 17.1531 # C_co2 -51 18 18 -0.3256 24.8934 31.9419 18.2334 # O_co2 -52 19 18 -0.3256 26.4187 35.7977 12.7208 # O_co2 -53 19 17 0.6512 26.5268 36.923 12.9809 # C_co2 -54 19 18 -0.3256 26.6349 38.0483 13.241 # O_co2 -55 20 18 -0.3256 7.78977 12.4384 38.0767 # O_co2 -56 20 17 0.6512 7.33815 11.4654 37.6352 # C_co2 -57 20 18 -0.3256 6.88654 10.4924 37.1937 # O_co2 -58 21 18 -0.3256 11.9472 26.6235 32.931 # O_co2 -59 21 17 0.6512 10.999 26.0951 33.3399 # C_co2 -60 21 18 -0.3256 10.0508 25.5666 33.7489 # O_co2 -61 22 18 -0.3256 21.5409 27.6027 37.9884 # O_co2 -62 22 17 0.6512 22.4459 27.7342 38.702 # C_co2 -63 22 18 -0.3256 23.351 27.8656 39.4155 # O_co2 -64 23 18 -0.3256 32.8372 0.548007 8.98664 # O_co2 -65 23 17 0.6512 33.7441 -0.0305458 8.55257 # C_co2 -66 23 18 -0.3256 34.651 -0.609099 8.1185 # O_co2 -67 24 18 -0.3256 0.345899 34.0289 5.6633 # O_co2 -68 24 17 0.6512 0.194517 35.1005 6.08098 # C_co2 -69 24 18 -0.3256 0.0431353 36.172 6.49867 # O_co2 -70 25 18 -0.3256 26.159 35.3195 15.4678 # O_co2 -71 25 17 0.6512 25.9252 35.058 16.5735 # C_co2 -72 25 18 -0.3256 25.6914 34.7965 17.6792 # O_co2 -73 26 18 -0.3256 13.9069 0.242507 33.6024 # O_co2 -74 26 17 0.6512 13.5992 0.254006 34.7208 # C_co2 -75 26 18 -0.3256 13.2916 0.265506 35.8392 # O_co2 -76 27 18 -0.3256 23.5511 30.8949 0.271525 # O_co2 -77 27 17 0.6512 22.6235 31.57 0.442773 # C_co2 -78 27 18 -0.3256 21.6959 32.2452 0.614021 # O_co2 -79 28 18 -0.3256 29.1461 22.7154 18.3356 # O_co2 -80 28 17 0.6512 27.9895 22.6311 18.3627 # C_co2 -81 28 18 -0.3256 26.8329 22.5469 18.3898 # O_co2 -82 29 18 -0.3256 12.2171 29.4166 22.5974 # O_co2 -83 29 17 0.6512 11.3217 28.9215 22.0508 # C_co2 -84 29 18 -0.3256 10.4263 28.4263 21.5043 # O_co2 -85 30 18 -0.3256 14.3383 8.3783 2.24428 # O_co2 -86 30 17 0.6512 14.0585 9.01866 1.31839 # C_co2 -87 30 18 -0.3256 13.7788 9.65902 0.392497 # O_co2 -88 31 18 -0.3256 4.71964 11.4455 16.8112 # O_co2 -89 31 17 0.6512 4.77306 11.7572 17.9273 # C_co2 -90 31 18 -0.3256 4.82649 12.0689 19.0434 # O_co2 -91 32 18 -0.3256 11.2393 11.8257 11.1177 # O_co2 -92 32 17 0.6512 11.154 12.5393 10.2072 # C_co2 -93 32 18 -0.3256 11.0686 13.253 9.2967 # O_co2 -94 33 18 -0.3256 23.7821 12.0101 28.3303 # O_co2 -95 33 17 0.6512 24.0516 12.6589 27.4073 # C_co2 -96 33 18 -0.3256 24.3212 13.3076 26.4842 # O_co2 -97 34 18 -0.3256 35.8583 35.6383 16.982 # O_co2 -98 34 17 0.6512 36.7238 35.0157 16.5251 # C_co2 -99 34 18 -0.3256 37.5893 34.393 16.0682 # O_co2 -100 35 18 -0.3256 2.13172 16.7262 3.93262 # O_co2 -101 35 17 0.6512 2.76376 15.7543 3.97133 # C_co2 -102 35 18 -0.3256 3.3958 14.7823 4.01004 # O_co2 -103 36 18 -0.3256 19.5685 21.328 21.5858 # O_co2 -104 36 17 0.6512 20.3881 22.0864 21.9001 # C_co2 -105 36 18 -0.3256 21.2076 22.8448 22.2143 # O_co2 -106 37 18 -0.3256 1.60044 15.2208 37.0694 # O_co2 -107 37 17 0.6512 0.55122 15.1854 36.576 # C_co2 -108 37 18 -0.3256 -0.498002 15.15 36.0826 # O_co2 -109 38 18 -0.3256 9.65136 36.2204 31.0973 # O_co2 -110 38 17 0.6512 8.73675 35.599 30.7467 # C_co2 -111 38 18 -0.3256 7.82214 34.9776 30.3961 # O_co2 -112 39 18 -0.3256 36.6262 33.1919 2.0915 # O_co2 -113 39 17 0.6512 37.5288 32.5637 1.72236 # C_co2 -114 39 18 -0.3256 38.4314 31.9355 1.35322 # O_co2 -115 40 18 -0.3256 4.63961 21.3163 18.2412 # O_co2 -116 40 17 0.6512 5.00169 20.9391 19.2767 # C_co2 -117 40 18 -0.3256 5.36377 20.5618 20.3121 # O_co2 -118 41 18 -0.3256 26.6746 20.0637 3.23491 # O_co2 -119 41 17 0.6512 25.6738 19.8903 3.79515 # C_co2 -120 41 18 -0.3256 24.6729 19.7169 4.35538 # O_co2 -121 42 18 -0.3256 13.7155 7.25941 28.4267 # O_co2 -122 42 17 0.6512 12.7463 7.76252 28.8179 # C_co2 -123 42 18 -0.3256 11.777 8.26564 29.2091 # O_co2 -124 43 18 -0.3256 13.3457 1.74688 9.5907 # O_co2 -125 43 17 0.6512 14.281 1.86689 10.2664 # C_co2 -126 43 18 -0.3256 15.2162 1.98689 10.942 # O_co2 -127 44 18 -0.3256 24.7663 26.2474 35.7317 # O_co2 -128 44 17 0.6512 23.7847 26.8349 35.5394 # C_co2 -129 44 18 -0.3256 22.8032 27.4224 35.3471 # O_co2 -130 45 18 -0.3256 10.1297 15.3845 18.2319 # O_co2 -131 45 17 0.6512 11.1779 15.0028 18.55 # C_co2 -132 45 18 -0.3256 12.2261 14.6211 18.8681 # O_co2 -133 46 18 -0.3256 31.1632 25.6374 12.6701 # O_co2 -134 46 17 0.6512 31.8253 26.5485 12.3921 # C_co2 -135 46 18 -0.3256 32.4874 27.4595 12.114 # O_co2 -136 47 18 -0.3256 24.9105 31.8604 34.4808 # O_co2 -137 47 17 0.6512 24.6153 30.7399 34.4269 # C_co2 -138 47 18 -0.3256 24.3201 29.6194 34.3731 # O_co2 -139 48 18 -0.3256 22.9007 33.4315 21.3788 # O_co2 -140 48 17 0.6512 22.3661 33.7552 20.4016 # C_co2 -141 48 18 -0.3256 21.8314 34.0789 19.4244 # O_co2 -142 49 18 -0.3256 13.7216 34.5479 31.4034 # O_co2 -143 49 17 0.6512 13.1732 33.6096 30.9979 # C_co2 -144 49 18 -0.3256 12.6247 32.6713 30.5925 # O_co2 -145 50 18 -0.3256 21.193 8.19925 0.00273657 # O_co2 -146 50 17 0.6512 21.9872 7.3542 0.029982 # C_co2 -147 50 18 -0.3256 22.7814 6.50914 0.0572274 # O_co2 -148 51 18 -0.3256 19.8151 2.96338 4.32206 # O_co2 -149 51 17 0.6512 20.2101 1.891 4.52086 # C_co2 -150 51 18 -0.3256 20.6052 0.818607 4.71966 # O_co2 -151 52 18 -0.3256 36.3325 25.0477 8.83102 # O_co2 -152 52 17 0.6512 36.8735 24.0216 8.83903 # C_co2 -153 52 18 -0.3256 37.4145 22.9955 8.84704 # O_co2 -154 53 18 -0.3256 5.27668 34.0894 2.74753 # O_co2 -155 53 17 0.6512 4.65965 33.3113 2.14796 # C_co2 -156 53 18 -0.3256 4.04262 32.5332 1.5484 # O_co2 -157 54 18 -0.3256 36.3174 36.3806 4.51565 # O_co2 -158 54 17 0.6512 35.5634 35.9561 5.28828 # C_co2 -159 54 18 -0.3256 34.8094 35.5317 6.06091 # O_co2 -160 55 18 -0.3256 34.8758 29.0382 26.8686 # O_co2 -161 55 17 0.6512 36.0206 29.2249 26.8799 # C_co2 -162 55 18 -0.3256 37.1654 29.4116 26.8911 # O_co2 -163 56 18 -0.3256 9.97921 21.1943 6.6083 # O_co2 -164 56 17 0.6512 10.0288 20.3758 5.78783 # C_co2 -165 56 18 -0.3256 10.0784 19.5573 4.96736 # O_co2 -166 57 18 -0.3256 11.8114 15.9316 11.021 # O_co2 -167 57 17 0.6512 11.0046 16.7638 10.9758 # C_co2 -168 57 18 -0.3256 10.1978 17.5961 10.9305 # O_co2 -169 58 18 -0.3256 8.305 20.4242 29.6536 # O_co2 -170 58 17 0.6512 8.5324 19.8039 28.7001 # C_co2 -171 58 18 -0.3256 8.7598 19.1837 27.7466 # O_co2 -172 59 18 -0.3256 9.44199 23.9262 14.2271 # O_co2 -173 59 17 0.6512 9.48485 23.7541 15.3734 # C_co2 -174 59 18 -0.3256 9.52771 23.5819 16.5198 # O_co2 -175 60 18 -0.3256 15.4207 37.0169 0.954115 # O_co2 -176 60 17 0.6512 15.1789 36.3516 1.87309 # C_co2 -177 60 18 -0.3256 14.9371 35.6863 2.79206 # O_co2 -178 61 18 -0.3256 37.9261 37.7012 14.8322 # O_co2 -179 61 17 0.6512 36.7759 37.6953 14.6821 # C_co2 -180 61 18 -0.3256 35.6257 37.6893 14.5319 # O_co2 -181 62 18 -0.3256 32.8059 38.2306 5.72186 # O_co2 -182 62 17 0.6512 32.8624 39.26 5.1901 # C_co2 -183 62 18 -0.3256 32.919 40.2894 4.65834 # O_co2 -184 63 18 -0.3256 19.63 0.847373 27.2521 # O_co2 -185 63 17 0.6512 19.1709 0.837657 26.1869 # C_co2 -186 63 18 -0.3256 18.7117 0.827941 25.1216 # O_co2 -187 64 18 -0.3256 10.3879 34.8445 37.6065 # O_co2 -188 64 17 0.6512 11.0124 33.9686 37.1725 # C_co2 -189 64 18 -0.3256 11.6369 33.0926 36.7385 # O_co2 -190 65 18 -0.3256 15.1806 30.8062 36.261 # O_co2 -191 65 17 0.6512 15.5184 29.8723 36.8605 # C_co2 -192 65 18 -0.3256 15.8563 28.9384 37.46 # O_co2 -193 66 18 -0.3256 16.5819 22.3243 17.8163 # O_co2 -194 66 17 0.6512 17.2884 22.3725 18.7351 # C_co2 -195 66 18 -0.3256 17.9949 22.4207 19.6538 # O_co2 -196 67 18 -0.3256 24.0647 6.10653 22.0503 # O_co2 -197 67 17 0.6512 23.9169 5.85478 23.1729 # C_co2 -198 67 18 -0.3256 23.7691 5.60303 24.2956 # O_co2 -199 68 18 -0.3256 1.55583 27.3919 13.9924 # O_co2 -200 68 17 0.6512 1.79003 26.3871 14.5226 # C_co2 -201 68 18 -0.3256 2.02423 25.3823 15.0528 # O_co2 -202 69 18 -0.3256 4.46873 28.329 5.11806 # O_co2 -203 69 17 0.6512 4.38864 28.95 6.09454 # C_co2 -204 69 18 -0.3256 4.30854 29.571 7.07102 # O_co2 -205 70 18 -0.3256 8.91269 36.0973 24.4669 # O_co2 -206 70 17 0.6512 8.21245 35.9427 25.3787 # C_co2 -207 70 18 -0.3256 7.51221 35.7881 26.2905 # O_co2 -208 71 18 -0.3256 37.9302 23.7699 12.3346 # O_co2 -209 71 17 0.6512 37.0879 24.2833 12.945 # C_co2 -210 71 18 -0.3256 36.2456 24.7967 13.5554 # O_co2 -211 72 18 -0.3256 18.4812 31.2825 6.842 # O_co2 -212 72 17 0.6512 17.6322 31.9518 7.26242 # C_co2 -213 72 18 -0.3256 16.7832 32.6212 7.68284 # O_co2 -214 73 18 -0.3256 0.48909 24.7236 4.64912 # O_co2 -215 73 17 0.6512 1.3887 24.8785 5.36487 # C_co2 -216 73 18 -0.3256 2.28831 25.0334 6.08062 # O_co2 -217 74 18 -0.3256 33.6106 8.99464 38.4718 # O_co2 -218 74 17 0.6512 34.3186 8.64689 37.6213 # C_co2 -219 74 18 -0.3256 35.0266 8.29913 36.7708 # O_co2 -220 75 18 -0.3256 24.7366 0.882789 9.30723 # O_co2 -221 75 17 0.6512 25.1604 0.551031 8.27965 # C_co2 -222 75 18 -0.3256 25.5842 0.219273 7.25206 # O_co2 -223 76 18 -0.3256 15.5434 13.2282 12.6876 # O_co2 -224 76 17 0.6512 14.7103 14.0353 12.6956 # C_co2 -225 76 18 -0.3256 13.8772 14.8424 12.7037 # O_co2 -226 77 18 -0.3256 34.4362 28.3669 31.0524 # O_co2 -227 77 17 0.6512 33.6254 28.5588 31.8594 # C_co2 -228 77 18 -0.3256 32.8146 28.7506 32.6665 # O_co2 -229 78 18 -0.3256 37.3652 0.780911 6.7793 # O_co2 -230 78 17 0.6512 38.0074 1.73581 6.92572 # C_co2 -231 78 18 -0.3256 38.6495 2.69072 7.07214 # O_co2 -232 79 18 -0.3256 7.58615 24.0989 36.8042 # O_co2 -233 79 17 0.6512 6.78067 23.6478 36.1019 # C_co2 -234 79 18 -0.3256 5.97518 23.1966 35.3996 # O_co2 -235 80 18 -0.3256 21.3472 33.1695 15.2012 # O_co2 -236 80 17 0.6512 20.4204 32.9361 14.5439 # C_co2 -237 80 18 -0.3256 19.4935 32.7027 13.8867 # O_co2 -238 81 18 -0.3256 11.718 10.2456 13.5354 # O_co2 -239 81 17 0.6512 12.6973 9.82859 13.0742 # C_co2 -240 81 18 -0.3256 13.6766 9.41158 12.6131 # O_co2 -241 82 18 -0.3256 4.88465 0.187632 5.61902 # O_co2 -242 82 17 0.6512 4.61112 1.10343 4.96169 # C_co2 -243 82 18 -0.3256 4.3376 2.01924 4.30435 # O_co2 -244 83 18 -0.3256 36.2633 13.3352 25.6926 # O_co2 -245 83 17 0.6512 36.7588 12.9115 24.7332 # C_co2 -246 83 18 -0.3256 37.2543 12.4878 23.7737 # O_co2 -247 84 18 -0.3256 4.17139 19.3652 30.3297 # O_co2 -248 84 17 0.6512 3.3863 19.7907 31.0701 # C_co2 -249 84 18 -0.3256 2.60121 20.2162 31.8105 # O_co2 -250 85 18 -0.3256 12.0769 4.45461 27.6645 # O_co2 -251 85 17 0.6512 11.2498 4.42432 26.8517 # C_co2 -252 85 18 -0.3256 10.4227 4.39404 26.0389 # O_co2 -253 86 18 -0.3256 33.1221 37.0599 2.94195 # O_co2 -254 86 17 0.6512 34.0259 37.4307 2.31644 # C_co2 -255 86 18 -0.3256 34.9296 37.8015 1.69092 # O_co2 -256 87 18 -0.3256 2.88971 2.41441 9.02931 # O_co2 -257 87 17 0.6512 2.58558 1.42913 8.49797 # C_co2 -258 87 18 -0.3256 2.28144 0.443846 7.96664 # O_co2 -259 88 18 -0.3256 17.7229 23.2122 36.3881 # O_co2 -260 88 17 0.6512 18.6719 23.8323 36.1424 # C_co2 -261 88 18 -0.3256 19.621 24.4524 35.8967 # O_co2 -262 89 18 -0.3256 3.87245 9.72911 0.83646 # O_co2 -263 89 17 0.6512 3.2818 8.73192 0.788079 # C_co2 -264 89 18 -0.3256 2.69114 7.73473 0.739699 # O_co2 -265 90 18 -0.3256 14.9858 10.2022 4.37611 # O_co2 -266 90 17 0.6512 15.6336 11.132 4.12822 # C_co2 -267 90 18 -0.3256 16.2814 12.0618 3.88033 # O_co2 -268 91 18 -0.3256 21.5584 11.5106 0.608459 # O_co2 -269 91 17 0.6512 20.6463 11.9787 0.0655867 # C_co2 -270 91 18 -0.3256 19.7343 12.4467 -0.477286 # O_co2 -271 92 18 -0.3256 16.7818 11.8003 14.9575 # O_co2 -272 92 17 0.6512 16.8499 10.691 14.6253 # C_co2 -273 92 18 -0.3256 16.918 9.58169 14.2931 # O_co2 -274 93 18 -0.3256 23.117 33.1314 7.1162 # O_co2 -275 93 17 0.6512 23.8259 33.9303 7.56865 # C_co2 -276 93 18 -0.3256 24.5348 34.7293 8.02111 # O_co2 -277 94 18 -0.3256 17.8459 34.4782 37.3097 # O_co2 -278 94 17 0.6512 17.8387 33.9305 38.3322 # C_co2 -279 94 18 -0.3256 17.8315 33.3828 39.3547 # O_co2 -280 95 18 -0.3256 8.80227 2.45519 0.662991 # O_co2 -281 95 17 0.6512 7.9632 2.1729 -0.0865893 # C_co2 -282 95 18 -0.3256 7.12413 1.8906 -0.83617 # O_co2 -283 96 18 -0.3256 14.1657 3.70508 23.3993 # O_co2 -284 96 17 0.6512 15.1292 3.32899 22.8741 # C_co2 -285 96 18 -0.3256 16.0927 2.95289 22.349 # O_co2 -286 97 18 -0.3256 27.2075 37.791 20.9848 # O_co2 -287 97 17 0.6512 27.2827 38.115 22.0961 # C_co2 -288 97 18 -0.3256 27.358 38.439 23.2073 # O_co2 -289 98 18 -0.3256 5.62859 10.5065 13.8778 # O_co2 -290 98 17 0.6512 6.70824 10.1172 13.7094 # C_co2 -291 98 18 -0.3256 7.78789 9.72783 13.541 # O_co2 -292 99 18 -0.3256 18.1052 15.6346 18.5405 # O_co2 -293 99 17 0.6512 17.4385 14.8348 18.0292 # C_co2 -294 99 18 -0.3256 16.7719 14.035 17.5178 # O_co2 -295 100 18 -0.3256 8.54026 14.4946 10.1393 # O_co2 -296 100 17 0.6512 7.69787 14.2445 9.38206 # C_co2 -297 100 18 -0.3256 6.85548 13.9943 8.62483 # O_co2 -298 101 18 -0.3256 14.1003 25.66 12.6378 # O_co2 -299 101 17 0.6512 14.4886 25.0808 13.5649 # C_co2 -300 101 18 -0.3256 14.8768 24.5015 14.4919 # O_co2 -301 102 18 -0.3256 5.13478 3.944 12.0088 # O_co2 -302 102 17 0.6512 6.17965 3.78269 12.4861 # C_co2 -303 102 18 -0.3256 7.22452 3.62138 12.9634 # O_co2 -304 103 18 -0.3256 23.8624 37.4408 17.4094 # O_co2 -305 103 17 0.6512 23.6359 38.2659 16.6262 # C_co2 -306 103 18 -0.3256 23.4094 39.091 15.8429 # O_co2 -307 104 18 -0.3256 38.329 13.6777 20.5735 # O_co2 -308 104 17 0.6512 39.3028 14.308 20.5881 # C_co2 -309 104 18 -0.3256 40.2765 14.9382 20.6028 # O_co2 -310 105 18 -0.3256 8.30342 34.2176 35.775 # O_co2 -311 105 17 0.6512 8.76335 33.8027 34.7942 # C_co2 -312 105 18 -0.3256 9.22329 33.3878 33.8134 # O_co2 -313 106 18 -0.3256 30.8097 36.3179 26.3655 # O_co2 -314 106 17 0.6512 30.4707 35.3153 26.8404 # C_co2 -315 106 18 -0.3256 30.1317 34.3127 27.3152 # O_co2 -316 107 18 -0.3256 0.434659 15.2462 30.0483 # O_co2 -317 107 17 0.6512 0.376026 16.4047 30.0608 # C_co2 -318 107 18 -0.3256 0.317393 17.5631 30.0734 # O_co2 -319 108 18 -0.3256 13.8995 22.8488 8.80002 # O_co2 -320 108 17 0.6512 13.3265 22.3885 7.90253 # C_co2 -321 108 18 -0.3256 12.7536 21.9282 7.00504 # O_co2 -322 109 18 -0.3256 28.0976 14.8557 3.44552 # O_co2 -323 109 17 0.6512 27.9446 13.924 4.11932 # C_co2 -324 109 18 -0.3256 27.7915 12.9922 4.79312 # O_co2 -325 110 18 -0.3256 3.08044 7.83325 7.74789 # O_co2 -326 110 17 0.6512 2.23078 7.11255 8.07082 # C_co2 -327 110 18 -0.3256 1.38113 6.39185 8.39374 # O_co2 -328 111 18 -0.3256 30.5952 31.7129 34.8392 # O_co2 -329 111 17 0.6512 30.4474 32.2562 35.8533 # C_co2 -330 111 18 -0.3256 30.2996 32.7995 36.8675 # O_co2 -331 112 18 -0.3256 27.661 0.264981 36.5085 # O_co2 -332 112 17 0.6512 26.775 -0.474381 36.3908 # C_co2 -333 112 18 -0.3256 25.8889 -1.21374 36.2732 # O_co2 -334 113 18 -0.3256 15.8582 29.8925 20.1035 # O_co2 -335 113 17 0.6512 16.2329 29.8639 21.2009 # C_co2 -336 113 18 -0.3256 16.6076 29.8352 22.2984 # O_co2 -337 114 18 -0.3256 37.4982 36.0307 30.87 # O_co2 -338 114 17 0.6512 36.6839 35.635 30.1448 # C_co2 -339 114 18 -0.3256 35.8696 35.2392 29.4196 # O_co2 -340 115 18 -0.3256 31.2271 12.465 20.4206 # O_co2 -341 115 17 0.6512 30.1658 12.8604 20.6712 # C_co2 -342 115 18 -0.3256 29.1045 13.2558 20.9219 # O_co2 -343 116 18 -0.3256 29.6539 28.2896 0.669406 # O_co2 -344 116 17 0.6512 29.8621 29.0817 -0.152067 # C_co2 -345 116 18 -0.3256 30.0704 29.8738 -0.973541 # O_co2 -346 117 18 -0.3256 36.1438 9.98504 3.98792 # O_co2 -347 117 17 0.6512 36.6634 11.0067 4.16668 # C_co2 -348 117 18 -0.3256 37.183 12.0283 4.34545 # O_co2 -349 118 18 -0.3256 3.33958 14.3205 9.06126 # O_co2 -350 118 17 0.6512 3.38393 13.7133 10.0486 # C_co2 -351 118 18 -0.3256 3.42829 13.106 11.036 # O_co2 -352 119 18 -0.3256 32.055 30.86 21.763 # O_co2 -353 119 17 0.6512 31.5407 31.7352 21.2016 # C_co2 -354 119 18 -0.3256 31.0264 32.6103 20.6402 # O_co2 -355 120 18 -0.3256 24.4633 22.7996 16.6622 # O_co2 -356 120 17 0.6512 23.6468 22.7378 17.4838 # C_co2 -357 120 18 -0.3256 22.8302 22.676 18.3054 # O_co2 -358 121 18 -0.3256 31.4447 10.9585 15.0565 # O_co2 -359 121 17 0.6512 30.3502 11.3425 15.0518 # C_co2 -360 121 18 -0.3256 29.2556 11.7266 15.0472 # O_co2 -361 122 18 -0.3256 7.38424 3.00217 17.5837 # O_co2 -362 122 17 0.6512 7.71372 3.62041 16.6591 # C_co2 -363 122 18 -0.3256 8.0432 4.23865 15.7345 # O_co2 -364 123 18 -0.3256 13.868 13.8687 1.28844 # O_co2 -365 123 17 0.6512 13.9629 15.0027 1.51367 # C_co2 -366 123 18 -0.3256 14.0579 16.1366 1.7389 # O_co2 -367 124 18 -0.3256 26.149 17.1232 32.3963 # O_co2 -368 124 17 0.6512 26.4628 16.1941 31.7768 # C_co2 -369 124 18 -0.3256 26.7766 15.2649 31.1572 # O_co2 -370 125 18 -0.3256 26.4641 4.2655 5.68935 # O_co2 -371 125 17 0.6512 25.5298 4.11294 5.019 # C_co2 -372 125 18 -0.3256 24.5955 3.96039 4.34866 # O_co2 -373 126 18 -0.3256 0.135234 19.8195 37.6312 # O_co2 -374 126 17 0.6512 -0.473613 18.914 38.0249 # C_co2 -375 126 18 -0.3256 -1.08246 18.0085 38.4185 # O_co2 -376 127 18 -0.3256 5.66524 36.4225 18.1537 # O_co2 -377 127 17 0.6512 6.27732 36.2905 17.1773 # C_co2 -378 127 18 -0.3256 6.8894 36.1585 16.2008 # O_co2 -379 128 18 -0.3256 31.6891 15.7534 8.91504 # O_co2 -380 128 17 0.6512 32.5802 16.1613 8.29426 # C_co2 -381 128 18 -0.3256 33.4712 16.5691 7.67349 # O_co2 -382 129 18 -0.3256 24.1294 14.7528 30.6238 # O_co2 -383 129 17 0.6512 23.3983 15.1246 31.4441 # C_co2 -384 129 18 -0.3256 22.6673 15.4964 32.2644 # O_co2 -385 130 18 -0.3256 3.6572 27.8006 10.286 # O_co2 -386 130 17 0.6512 3.79189 28.1618 11.3801 # C_co2 -387 130 18 -0.3256 3.92657 28.523 12.4742 # O_co2 -388 131 18 -0.3256 7.91152 17.4489 19.5959 # O_co2 -389 131 17 0.6512 8.34063 17.6216 20.6597 # C_co2 -390 131 18 -0.3256 8.76975 17.7943 21.7235 # O_co2 -391 132 18 -0.3256 4.61027 19.6835 4.52821 # O_co2 -392 132 17 0.6512 5.28436 19.6244 5.47039 # C_co2 -393 132 18 -0.3256 5.95845 19.5652 6.41257 # O_co2 -394 133 18 -0.3256 20.2548 26.7365 22.6464 # O_co2 -395 133 17 0.6512 19.1162 26.5198 22.6947 # C_co2 -396 133 18 -0.3256 17.9777 26.3032 22.7431 # O_co2 -397 134 18 -0.3256 2.1284 34.9219 23.2721 # O_co2 -398 134 17 0.6512 1.70934 34.0582 22.6209 # C_co2 -399 134 18 -0.3256 1.29028 33.1945 21.9698 # O_co2 -400 135 18 -0.3256 17.5537 7.64991 18.3152 # O_co2 -401 135 17 0.6512 16.7122 8.20315 18.8909 # C_co2 -402 135 18 -0.3256 15.8707 8.75639 19.4665 # O_co2 -403 136 18 -0.3256 32.9306 16.0406 31.2268 # O_co2 -404 136 17 0.6512 33.1222 17.1694 31.0405 # C_co2 -405 136 18 -0.3256 33.3137 18.2982 30.8542 # O_co2 -406 137 18 -0.3256 6.54081 16.6161 0.502911 # O_co2 -407 137 17 0.6512 5.50582 17.0861 0.271597 # C_co2 -408 137 18 -0.3256 4.47083 17.556 0.0402829 # O_co2 -409 138 18 -0.3256 11.0469 8.72497 32.9457 # O_co2 -410 138 17 0.6512 11.5959 7.80399 33.3883 # C_co2 -411 138 18 -0.3256 12.145 6.883 33.831 # O_co2 -412 139 18 -0.3256 8.29053 0.878751 24.8169 # O_co2 -413 139 17 0.6512 8.57509 0.578353 25.9006 # C_co2 -414 139 18 -0.3256 8.85965 0.277954 26.9843 # O_co2 -415 140 18 -0.3256 24.7068 31.9745 12.8809 # O_co2 -416 140 17 0.6512 25.7594 31.606 12.562 # C_co2 -417 140 18 -0.3256 26.8121 31.2375 12.2431 # O_co2 -418 141 18 -0.3256 26.0538 16.9856 3.50608 # O_co2 -419 141 17 0.6512 25.4061 17.3157 2.60217 # C_co2 -420 141 18 -0.3256 24.7583 17.6458 1.69827 # O_co2 -421 142 18 -0.3256 18.8346 16.6052 34.1353 # O_co2 -422 142 17 0.6512 19.1462 15.4942 34.2544 # C_co2 -423 142 18 -0.3256 19.4578 14.3832 34.3734 # O_co2 -424 143 18 -0.3256 0.769979 33.6337 11.3018 # O_co2 -425 143 17 0.6512 1.43095 32.7379 11.6277 # C_co2 -426 143 18 -0.3256 2.09192 31.842 11.9535 # O_co2 -427 144 18 -0.3256 8.73363 7.22337 14.8714 # O_co2 -428 144 17 0.6512 9.13011 6.4726 14.081 # C_co2 -429 144 18 -0.3256 9.5266 5.72183 13.2906 # O_co2 -430 145 18 -0.3256 28.9213 28.5275 17.2936 # O_co2 -431 145 17 0.6512 29.8712 28.3027 16.667 # C_co2 -432 145 18 -0.3256 30.8211 28.0779 16.0403 # O_co2 -433 146 18 -0.3256 34.0327 29.0628 16.8114 # O_co2 -434 146 17 0.6512 34.8477 29.7129 17.3201 # C_co2 -435 146 18 -0.3256 35.6627 30.363 17.8287 # O_co2 -436 147 18 -0.3256 11.8247 27.0903 37.1016 # O_co2 -437 147 17 0.6512 11.6728 25.9932 37.4464 # C_co2 -438 147 18 -0.3256 11.5209 24.8961 37.7912 # O_co2 -439 148 18 -0.3256 8.61405 16.7082 30.3561 # O_co2 -440 148 17 0.6512 8.08777 16.2364 31.2759 # C_co2 -441 148 18 -0.3256 7.5615 15.7645 32.1957 # O_co2 -442 149 18 -0.3256 33.6781 32.3969 15.9672 # O_co2 -443 149 17 0.6512 33.3589 32.0585 14.9046 # C_co2 -444 149 18 -0.3256 33.0396 31.72 13.842 # O_co2 -445 150 18 -0.3256 0.335033 28.3724 7.34798 # O_co2 -446 150 17 0.6512 0.725986 29.4341 7.09201 # C_co2 -447 150 18 -0.3256 1.11694 30.4958 6.83605 # O_co2 -448 151 18 -0.3256 22.6923 22.5831 35.6708 # O_co2 -449 151 17 0.6512 22.6315 23.3566 34.8085 # C_co2 -450 151 18 -0.3256 22.5707 24.1302 33.9463 # O_co2 -451 152 18 -0.3256 12.0361 13.7361 21.8695 # O_co2 -452 152 17 0.6512 10.9644 13.9102 21.4611 # C_co2 -453 152 18 -0.3256 9.89275 14.0842 21.0527 # O_co2 -454 153 18 -0.3256 12.0953 29.9756 33.4654 # O_co2 -455 153 17 0.6512 10.9636 30.1603 33.641 # C_co2 -456 153 18 -0.3256 9.83197 30.345 33.8166 # O_co2 -457 154 18 -0.3256 12.2345 15.2894 6.08661 # O_co2 -458 154 17 0.6512 11.2971 15.8442 5.68784 # C_co2 -459 154 18 -0.3256 10.3596 16.3989 5.28907 # O_co2 -460 155 18 -0.3256 4.85338 32.558 10.888 # O_co2 -461 155 17 0.6512 5.28342 32.3095 9.83974 # C_co2 -462 155 18 -0.3256 5.71346 32.061 8.79146 # O_co2 -463 156 18 -0.3256 1.01272 36.8761 20.874 # O_co2 -464 156 17 0.6512 1.94873 36.8013 20.1929 # C_co2 -465 156 18 -0.3256 2.88474 36.7265 19.5118 # O_co2 -466 157 18 -0.3256 23.0298 0.288654 3.47364 # O_co2 -467 157 17 0.6512 23.5087 -0.307502 2.6014 # C_co2 -468 157 18 -0.3256 23.9877 -0.903659 1.72916 # O_co2 -469 158 18 -0.3256 23.2159 7.2741 11.3691 # O_co2 -470 158 17 0.6512 22.6013 8.08841 10.8172 # C_co2 -471 158 18 -0.3256 21.9866 8.90273 10.2652 # O_co2 -472 159 18 -0.3256 28.2487 25.5309 37.4482 # O_co2 -473 159 17 0.6512 28.7288 24.9998 38.3609 # C_co2 -474 159 18 -0.3256 29.209 24.4687 39.2735 # O_co2 -475 160 18 -0.3256 3.66808 35.7118 5.06254 # O_co2 -476 160 17 0.6512 3.38224 35.5347 6.17273 # C_co2 -477 160 18 -0.3256 3.09641 35.3575 7.28292 # O_co2 -478 161 18 -0.3256 23.6129 25.2246 24.6301 # O_co2 -479 161 17 0.6512 23.7271 24.1364 24.2449 # C_co2 -480 161 18 -0.3256 23.8414 23.0482 23.8597 # O_co2 -481 162 18 -0.3256 16.105 26.7357 26.8845 # O_co2 -482 162 17 0.6512 17.1012 27.3168 27.0094 # C_co2 -483 162 18 -0.3256 18.0974 27.8979 27.1343 # O_co2 -484 163 18 -0.3256 37.8402 8.99034 24.7294 # O_co2 -485 163 17 0.6512 37.8046 8.06917 25.4335 # C_co2 -486 163 18 -0.3256 37.769 7.14801 26.1377 # O_co2 -487 164 18 -0.3256 20.1002 9.24415 31.4956 # O_co2 -488 164 17 0.6512 19.4826 8.33501 31.1246 # C_co2 -489 164 18 -0.3256 18.865 7.42586 30.7536 # O_co2 -490 165 18 -0.3256 30.6357 1.86927 19.2769 # O_co2 -491 165 17 0.6512 30.3174 1.48305 20.3234 # C_co2 -492 165 18 -0.3256 29.9991 1.09684 21.3699 # O_co2 -493 166 18 -0.3256 3.5456 19.8489 7.9378 # O_co2 -494 166 17 0.6512 3.64117 19.4783 9.03285 # C_co2 -495 166 18 -0.3256 3.73673 19.1077 10.1279 # O_co2 -496 167 18 -0.3256 30.1384 8.2647 30.0874 # O_co2 -497 167 17 0.6512 30.8986 7.38957 30.1303 # C_co2 -498 167 18 -0.3256 31.6588 6.51444 30.1733 # O_co2 -499 168 18 -0.3256 31.1022 10.1899 32.8623 # O_co2 -500 168 17 0.6512 32.2482 10.2709 32.7021 # C_co2 -501 168 18 -0.3256 33.3942 10.3518 32.5419 # O_co2 -502 169 18 -0.3256 8.6137 26.5496 38.6194 # O_co2 -503 169 17 0.6512 8.7696 27.6508 38.2898 # C_co2 -504 169 18 -0.3256 8.92551 28.752 37.9602 # O_co2 -505 170 18 -0.3256 26.9292 1.81537 15.1962 # O_co2 -506 170 17 0.6512 26.4566 1.8967 16.2524 # C_co2 -507 170 18 -0.3256 25.9839 1.97802 17.3086 # O_co2 -508 171 18 -0.3256 18.1281 34.9057 30.4389 # O_co2 -509 171 17 0.6512 17.8682 34.4741 29.394 # C_co2 -510 171 18 -0.3256 17.6083 34.0426 28.3491 # O_co2 -511 172 18 -0.3256 11.89 36.5255 1.48241 # O_co2 -512 172 17 0.6512 11.9935 36.1563 2.57719 # C_co2 -513 172 18 -0.3256 12.097 35.7871 3.67198 # O_co2 -514 173 18 -0.3256 3.07374 9.72727 32.5609 # O_co2 -515 173 17 0.6512 2.01497 9.63585 33.0259 # C_co2 -516 173 18 -0.3256 0.956195 9.54444 33.4909 # O_co2 -517 174 18 -0.3256 30.0095 20.6175 3.68303 # O_co2 -518 174 17 0.6512 29.4953 20.8502 4.69645 # C_co2 -519 174 18 -0.3256 28.9811 21.0829 5.70988 # O_co2 -520 175 18 -0.3256 35.7879 19.2941 34.6345 # O_co2 -521 175 17 0.6512 35.0124 18.7961 35.3389 # C_co2 -522 175 18 -0.3256 34.237 18.2981 36.0434 # O_co2 -523 176 18 -0.3256 25.9891 0.86607 0.408284 # O_co2 -524 176 17 0.6512 26.8727 0.42221 1.01479 # C_co2 -525 176 18 -0.3256 27.7563 -0.0216499 1.62131 # O_co2 -526 177 18 -0.3256 29.2045 30.9407 3.21944 # O_co2 -527 177 17 0.6512 30.1561 30.2945 3.0698 # C_co2 -528 177 18 -0.3256 31.1077 29.6483 2.92015 # O_co2 -529 178 18 -0.3256 6.48499 3.50334 25.548 # O_co2 -530 178 17 0.6512 5.39061 3.88795 25.5449 # C_co2 -531 178 18 -0.3256 4.29623 4.27256 25.5418 # O_co2 -532 179 18 -0.3256 16.4758 30.2627 10.8123 # O_co2 -533 179 17 0.6512 15.3691 30.5398 10.6028 # C_co2 -534 179 18 -0.3256 14.2623 30.8169 10.3933 # O_co2 -535 180 18 -0.3256 1.96769 28.6249 31.7422 # O_co2 -536 180 17 0.6512 2.96369 29.2171 31.689 # C_co2 -537 180 18 -0.3256 3.95969 29.8093 31.6358 # O_co2 -538 181 18 -0.3256 16.9154 27.117 1.49666 # O_co2 -539 181 17 0.6512 17.9592 27.1965 0.996811 # C_co2 -540 181 18 -0.3256 19.0029 27.2761 0.496963 # O_co2 -541 182 18 -0.3256 5.47192 6.26381 0.759962 # O_co2 -542 182 17 0.6512 5.9205 7.31711 0.572995 # C_co2 -543 182 18 -0.3256 6.36907 8.3704 0.386028 # O_co2 -544 183 18 -0.3256 1.68163 20.1454 28.2825 # O_co2 -545 183 17 0.6512 0.693258 20.3779 28.8434 # C_co2 -546 183 18 -0.3256 -0.295111 20.6105 29.4043 # O_co2 -547 184 18 -0.3256 4.18959 35.0986 12.9465 # O_co2 -548 184 17 0.6512 4.63679 36.1519 13.1362 # C_co2 -549 184 18 -0.3256 5.084 37.2053 13.326 # O_co2 -550 185 18 -0.3256 3.13417 6.87782 25.8823 # O_co2 -551 185 17 0.6512 3.42535 7.99067 26.0319 # C_co2 -552 185 18 -0.3256 3.71653 9.10352 26.1815 # O_co2 -553 186 18 -0.3256 10.2604 1.91531 3.65325 # O_co2 -554 186 17 0.6512 10.3886 3.03254 3.36874 # C_co2 -555 186 18 -0.3256 10.5168 4.14978 3.08423 # O_co2 -556 187 18 -0.3256 21.6574 32.7747 9.77506 # O_co2 -557 187 17 0.6512 21.7025 31.6864 9.37617 # C_co2 -558 187 18 -0.3256 21.7476 30.5981 8.97729 # O_co2 -559 188 18 -0.3256 10.8074 0.72107 20.5382 # O_co2 -560 188 17 0.6512 10.1863 0.130321 21.3198 # C_co2 -561 188 18 -0.3256 9.56527 -0.460428 22.1014 # O_co2 -562 189 18 -0.3256 10.1603 2.15338 33.997 # O_co2 -563 189 17 0.6512 10.105 1.47338 33.0589 # C_co2 -564 189 18 -0.3256 10.0497 0.793375 32.1207 # O_co2 -565 190 18 -0.3256 35.2902 11.0368 0.523856 # O_co2 -566 190 17 0.6512 36.0305 11.328 -0.320383 # C_co2 -567 190 18 -0.3256 36.7708 11.6192 -1.16462 # O_co2 -568 191 18 -0.3256 13.7235 11.2384 19.5956 # O_co2 -569 191 17 0.6512 14.3088 12.0666 20.1586 # C_co2 -570 191 18 -0.3256 14.894 12.8949 20.7217 # O_co2 -571 192 18 -0.3256 15.3914 30.4935 27.9073 # O_co2 -572 192 17 0.6512 15.5429 31.3384 28.6876 # C_co2 -573 192 18 -0.3256 15.6945 32.1832 29.4678 # O_co2 -574 193 18 -0.3256 25.1251 16.5932 9.36123 # O_co2 -575 193 17 0.6512 24.8914 17.6533 8.95245 # C_co2 -576 193 18 -0.3256 24.6576 18.7134 8.54366 # O_co2 -577 194 18 -0.3256 11.7623 29.5952 26.7655 # O_co2 -578 194 17 0.6512 11.9481 28.6429 27.4013 # C_co2 -579 194 18 -0.3256 12.134 27.6907 28.0371 # O_co2 -580 195 18 -0.3256 35.2372 33.9928 13.4529 # O_co2 -581 195 17 0.6512 36.2697 34.4786 13.2441 # C_co2 -582 195 18 -0.3256 37.3021 34.9644 13.0352 # O_co2 -583 196 18 -0.3256 28.4794 4.2374 1.13751 # O_co2 -584 196 17 0.6512 28.5751 3.63975 0.147937 # C_co2 -585 196 18 -0.3256 28.6708 3.0421 -0.841635 # O_co2 -586 197 18 -0.3256 16.03 11.1437 10.9159 # O_co2 -587 197 17 0.6512 17.0586 10.6999 11.217 # C_co2 -588 197 18 -0.3256 18.0872 10.2561 11.5182 # O_co2 -589 198 18 -0.3256 12.2725 20.933 18.728 # O_co2 -590 198 17 0.6512 11.6383 20.6711 19.6633 # C_co2 -591 198 18 -0.3256 11.0041 20.4092 20.5987 # O_co2 -592 199 18 -0.3256 9.32966 9.52461 27.1052 # O_co2 -593 199 17 0.6512 9.7725 9.34881 26.0476 # C_co2 -594 199 18 -0.3256 10.2154 9.17301 24.9899 # O_co2 -595 200 18 -0.3256 9.35523 23.4871 10.4718 # O_co2 -596 200 17 0.6512 8.32377 23.969 10.6944 # C_co2 -597 200 18 -0.3256 7.29231 24.4508 10.9169 # O_co2 -598 201 18 -0.3256 29.1589 34.6929 19.3113 # O_co2 -599 201 17 0.6512 29.9484 35.4226 19.7471 # C_co2 -600 201 18 -0.3256 30.7379 36.1522 20.183 # O_co2 -601 202 18 -0.3256 21.2392 13.1668 29.5266 # O_co2 -602 202 17 0.6512 20.3575 13.1108 30.2782 # C_co2 -603 202 18 -0.3256 19.4757 13.0547 31.0299 # O_co2 -604 203 18 -0.3256 4.66116 4.99814 15.1858 # O_co2 -605 203 17 0.6512 5.39117 5.75222 14.6918 # C_co2 -606 203 18 -0.3256 6.12118 6.50629 14.1978 # O_co2 -607 204 18 -0.3256 36.6198 20.8873 20.7362 # O_co2 -608 204 17 0.6512 36.7624 20.3229 21.7395 # C_co2 -609 204 18 -0.3256 36.905 19.7585 22.7429 # O_co2 -610 205 18 -0.3256 12.4874 20.1946 35.0708 # O_co2 -611 205 17 0.6512 13.2986 21.0237 35.0605 # C_co2 -612 205 18 -0.3256 14.1098 21.8528 35.0503 # O_co2 -613 206 18 -0.3256 16.0418 27.0409 11.1041 # O_co2 -614 206 17 0.6512 17.019 26.8067 11.6834 # C_co2 -615 206 18 -0.3256 17.9963 26.5725 12.2628 # O_co2 -616 207 18 -0.3256 31.8628 25.6171 37.2206 # O_co2 -617 207 17 0.6512 32.7766 26.2324 36.8571 # C_co2 -618 207 18 -0.3256 33.6903 26.8476 36.4936 # O_co2 -619 208 18 -0.3256 14.4738 11.7259 34.746 # O_co2 -620 208 17 0.6512 14.4636 12.8856 34.7193 # C_co2 -621 208 18 -0.3256 14.4534 14.0452 34.6926 # O_co2 -622 209 18 -0.3256 19.9147 13.1927 13.3061 # O_co2 -623 209 17 0.6512 20.2162 13.2365 14.4253 # C_co2 -624 209 18 -0.3256 20.5178 13.2804 15.5446 # O_co2 -625 210 18 -0.3256 0.0569979 2.28019 10.9769 # O_co2 -626 210 17 0.6512 -0.313231 3.37627 11.0614 # C_co2 -627 210 18 -0.3256 -0.683459 4.47235 11.1459 # O_co2 -628 211 18 -0.3256 22.3795 1.02254 38.0112 # O_co2 -629 211 17 0.6512 21.5107 0.255061 37.9687 # C_co2 -630 211 18 -0.3256 20.642 -0.512422 37.9262 # O_co2 -631 212 18 -0.3256 2.37759 30.5095 26.3014 # O_co2 -632 212 17 0.6512 1.63576 31.3755 26.5142 # C_co2 -633 212 18 -0.3256 0.893917 32.2415 26.727 # O_co2 -634 213 18 -0.3256 5.99894 32.5669 30.6318 # O_co2 -635 213 17 0.6512 6.36493 31.5731 30.1585 # C_co2 -636 213 18 -0.3256 6.73091 30.5792 29.6853 # O_co2 -637 214 18 -0.3256 12.4838 13.0089 14.4134 # O_co2 -638 214 17 0.6512 13.2275 12.7472 15.2644 # C_co2 -639 214 18 -0.3256 13.9711 12.4855 16.1153 # O_co2 -640 215 18 -0.3256 25.9656 31.5413 2.23687 # O_co2 -641 215 17 0.6512 25.1175 31.5475 3.02828 # C_co2 -642 215 18 -0.3256 24.2694 31.5537 3.81969 # O_co2 -643 216 18 -0.3256 1.87999 10.2639 23.5936 # O_co2 -644 216 17 0.6512 1.46234 9.95457 22.5566 # C_co2 -645 216 18 -0.3256 1.04469 9.64526 21.5195 # O_co2 -646 217 18 -0.3256 17.4256 25.2125 33.9495 # O_co2 -647 217 17 0.6512 16.3607 24.8502 33.666 # C_co2 -648 217 18 -0.3256 15.2958 24.488 33.3825 # O_co2 -649 218 18 -0.3256 29.9862 4.67383 5.33068 # O_co2 -650 218 17 0.6512 29.9376 3.83124 4.5349 # C_co2 -651 218 18 -0.3256 29.8891 2.98864 3.73911 # O_co2 -652 219 18 -0.3256 26.9927 23.5941 21.4786 # O_co2 -653 219 17 0.6512 27.6356 22.6524 21.6917 # C_co2 -654 219 18 -0.3256 28.2785 21.7107 21.9048 # O_co2 -655 220 18 -0.3256 14.8246 6.5603 6.43426 # O_co2 -656 220 17 0.6512 15.7339 7.15464 6.84121 # C_co2 -657 220 18 -0.3256 16.6432 7.74898 7.24817 # O_co2 -658 221 18 -0.3256 17.5698 37.1548 7.14648 # O_co2 -659 221 17 0.6512 18.6614 36.8122 7.33787 # C_co2 -660 221 18 -0.3256 19.753 36.4696 7.52926 # O_co2 -661 222 18 -0.3256 31.6609 13.4751 3.68899 # O_co2 -662 222 17 0.6512 31.8059 13.9184 2.62691 # C_co2 -663 222 18 -0.3256 31.9508 14.3618 1.56482 # O_co2 -664 223 18 -0.3256 37.8216 8.7094 30.0935 # O_co2 -665 223 17 0.6512 36.9682 9.42017 30.4283 # C_co2 -666 223 18 -0.3256 36.1147 10.1309 30.7631 # O_co2 -667 224 18 -0.3256 21.288 8.28338 23.5955 # O_co2 -668 224 17 0.6512 20.5326 7.6078 23.031 # C_co2 -669 224 18 -0.3256 19.7773 6.93221 22.4666 # O_co2 -670 225 18 -0.3256 11.0633 26.7291 1.96358 # O_co2 -671 225 17 0.6512 12.0034 27.3877 1.79613 # C_co2 -672 225 18 -0.3256 12.9435 28.0463 1.62868 # O_co2 -673 226 18 -0.3256 23.1054 25.9245 17.2483 # O_co2 -674 226 17 0.6512 23.1462 25.9856 16.0906 # C_co2 -675 226 18 -0.3256 23.187 26.0467 14.933 # O_co2 -676 227 18 -0.3256 11.2732 10.5623 3.86136 # O_co2 -677 227 17 0.6512 11.27 11.7222 3.8504 # C_co2 -678 227 18 -0.3256 11.2668 12.8821 3.83944 # O_co2 -679 228 18 -0.3256 14.1478 27.5939 18.3579 # O_co2 -680 228 17 0.6512 13.5337 27.9836 19.2616 # C_co2 -681 228 18 -0.3256 12.9196 28.3732 20.1653 # O_co2 -682 229 18 -0.3256 20.9137 19.7289 26.3295 # O_co2 -683 229 17 0.6512 22.0423 19.958 26.1901 # C_co2 -684 229 18 -0.3256 23.1708 20.1872 26.0506 # O_co2 -685 230 18 -0.3256 13.0904 5.76958 1.40643 # O_co2 -686 230 17 0.6512 13.2573 4.72081 1.87314 # C_co2 -687 230 18 -0.3256 13.4243 3.67205 2.33985 # O_co2 -688 231 18 -0.3256 34.6391 13.7063 8.32515 # O_co2 -689 231 17 0.6512 35.0987 13.9101 7.27975 # C_co2 -690 231 18 -0.3256 35.5583 14.1138 6.23435 # O_co2 -691 232 18 -0.3256 7.64786 29.8996 4.56132 # O_co2 -692 232 17 0.6512 7.4049 31.0091 4.32597 # C_co2 -693 232 18 -0.3256 7.16193 32.1187 4.09062 # O_co2 -694 233 18 -0.3256 3.63225 13.3996 30.5065 # O_co2 -695 233 17 0.6512 3.87187 14.48 30.8541 # C_co2 -696 233 18 -0.3256 4.11148 15.5605 31.2016 # O_co2 -697 234 18 -0.3256 31.502 12.4715 10.2826 # O_co2 -698 234 17 0.6512 32.2378 12.1963 11.1361 # C_co2 -699 234 18 -0.3256 32.9736 11.9212 11.9896 # O_co2 -700 235 18 -0.3256 18.3349 3.19487 11.0669 # O_co2 -701 235 17 0.6512 18.3605 3.21714 12.2264 # C_co2 -702 235 18 -0.3256 18.3861 3.2394 13.3859 # O_co2 -703 236 18 -0.3256 36.0523 17.4207 19.8326 # O_co2 -704 236 17 0.6512 34.8939 17.4347 19.772 # C_co2 -705 236 18 -0.3256 33.7356 17.4487 19.7115 # O_co2 -706 237 18 -0.3256 11.8614 25.1413 8.07772 # O_co2 -707 237 17 0.6512 11.0126 25.1215 7.28736 # C_co2 -708 237 18 -0.3256 10.1637 25.1017 6.49701 # O_co2 -709 238 18 -0.3256 25.59 30.4089 30.8159 # O_co2 -710 238 17 0.6512 26.3299 31.2627 31.0789 # C_co2 -711 238 18 -0.3256 27.0698 32.1166 31.3419 # O_co2 -712 239 18 -0.3256 36.4583 1.24984 33.1394 # O_co2 -713 239 17 0.6512 37.1237 2.18475 33.309 # C_co2 -714 239 18 -0.3256 37.7891 3.11965 33.4786 # O_co2 -715 240 18 -0.3256 11.8442 3.32758 38.1951 # O_co2 -716 240 17 0.6512 11.3998 3.66954 37.1797 # C_co2 -717 240 18 -0.3256 10.9555 4.0115 36.1642 # O_co2 -718 241 18 -0.3256 6.01062 14.5821 4.49854 # O_co2 -719 241 17 0.6512 6.95747 14.1118 4.9759 # C_co2 -720 241 18 -0.3256 7.90432 13.6415 5.45327 # O_co2 -721 242 18 -0.3256 17.2702 38.4176 35.9668 # O_co2 -722 242 17 0.6512 17.4741 39.527 35.6961 # C_co2 -723 242 18 -0.3256 17.6779 40.6364 35.4255 # O_co2 -724 243 18 -0.3256 9.49819 1.84724 7.23955 # O_co2 -725 243 17 0.6512 8.93422 1.21506 8.03194 # C_co2 -726 243 18 -0.3256 8.37026 0.582883 8.82433 # O_co2 -727 244 18 -0.3256 24.4588 22.3028 32.5114 # O_co2 -728 244 17 0.6512 24.5438 23.3968 32.1351 # C_co2 -729 244 18 -0.3256 24.6288 24.4907 31.7588 # O_co2 -730 245 18 -0.3256 30.5946 27.0362 4.45023 # O_co2 -731 245 17 0.6512 29.6592 26.465 4.83033 # C_co2 -732 245 18 -0.3256 28.7239 25.8938 5.21043 # O_co2 -733 246 18 -0.3256 37.0183 12.1203 10.185 # O_co2 -734 246 17 0.6512 37.6532 12.6601 9.37804 # C_co2 -735 246 18 -0.3256 38.2881 13.1998 8.57109 # O_co2 -736 247 18 -0.3256 24.7076 25.7106 19.8905 # O_co2 -737 247 17 0.6512 25.328 26.2799 20.6884 # C_co2 -738 247 18 -0.3256 25.9484 26.8491 21.4863 # O_co2 -739 248 18 -0.3256 27.1218 3.45709 21.1954 # O_co2 -740 248 17 0.6512 27.9618 3.98565 21.7958 # C_co2 -741 248 18 -0.3256 28.8019 4.5142 22.3963 # O_co2 -742 249 18 -0.3256 36.0912 6.9006 33.6442 # O_co2 -743 249 17 0.6512 34.9368 6.85794 33.7498 # C_co2 -744 249 18 -0.3256 33.7824 6.81528 33.8555 # O_co2 -745 250 18 -0.3256 11.77 0.940565 29.4249 # O_co2 -746 250 17 0.6512 12.3342 -0.0305712 29.1349 # C_co2 -747 250 18 -0.3256 12.8984 -1.00171 28.8448 # O_co2 -748 251 18 -0.3256 13.6207 36.6911 19.0901 # O_co2 -749 251 17 0.6512 13.8033 36.9933 17.9852 # C_co2 -750 251 18 -0.3256 13.9859 37.2954 16.8802 # O_co2 -751 252 18 -0.3256 25.3885 3.0759 24.4166 # O_co2 -752 252 17 0.6512 26.3224 3.63939 24.8113 # C_co2 -753 252 18 -0.3256 27.2564 4.20288 25.2059 # O_co2 -754 253 18 -0.3256 7.7669 4.91535 36.521 # O_co2 -755 253 17 0.6512 7.92216 4.42492 35.4813 # C_co2 -756 253 18 -0.3256 8.07742 3.93449 34.4416 # O_co2 -757 254 18 -0.3256 18.0038 30.274 29.8819 # O_co2 -758 254 17 0.6512 18.8797 29.5138 29.859 # C_co2 -759 254 18 -0.3256 19.7555 28.7535 29.8361 # O_co2 -760 255 18 -0.3256 27.504 6.15324 3.3171 # O_co2 -761 255 17 0.6512 27.0855 7.00619 3.98266 # C_co2 -762 255 18 -0.3256 26.667 7.85913 4.64822 # O_co2 -763 256 18 -0.3256 20.7646 16.5479 25.1097 # O_co2 -764 256 17 0.6512 21.8205 16.0731 25.1821 # C_co2 -765 256 18 -0.3256 22.8764 15.5983 25.2545 # O_co2 -766 257 18 -0.3256 35.0928 29.4601 14.1116 # O_co2 -767 257 17 0.6512 36.1056 28.8962 14.0702 # C_co2 -768 257 18 -0.3256 37.1185 28.3322 14.0288 # O_co2 -769 258 18 -0.3256 7.96599 17.3354 8.63298 # O_co2 -770 258 17 0.6512 6.85691 16.9964 8.60869 # C_co2 -771 258 18 -0.3256 5.74783 16.6574 8.58441 # O_co2 -772 259 18 -0.3256 4.54113 28.9287 34.7475 # O_co2 -773 259 17 0.6512 4.27485 27.8009 34.6932 # C_co2 -774 259 18 -0.3256 4.00856 26.6732 34.639 # O_co2 -775 260 18 -0.3256 33.4352 27.7458 19.3202 # O_co2 -776 260 17 0.6512 33.9417 27.8205 20.3611 # C_co2 -777 260 18 -0.3256 34.4483 27.8953 21.402 # O_co2 -778 261 18 -0.3256 10.3162 4.83929 31.3418 # O_co2 -779 261 17 0.6512 9.6601 4.52232 30.4392 # C_co2 -780 261 18 -0.3256 9.004 4.20534 29.5366 # O_co2 -781 262 18 -0.3256 13.9138 0.774007 19.8156 # O_co2 -782 262 17 0.6512 14.8949 0.575383 20.4017 # C_co2 -783 262 18 -0.3256 15.876 0.376759 20.9879 # O_co2 -784 263 18 -0.3256 38.6191 4.84586 15.9547 # O_co2 -785 263 17 0.6512 38.7846 3.96334 16.6891 # C_co2 -786 263 18 -0.3256 38.9501 3.08081 17.4235 # O_co2 -787 264 18 -0.3256 28.2161 27.9561 13.1249 # O_co2 -788 264 17 0.6512 28.6881 28.6448 12.3197 # C_co2 -789 264 18 -0.3256 29.1602 29.3336 11.5145 # O_co2 -790 265 18 -0.3256 10.4209 34.7266 9.93422 # O_co2 -791 265 17 0.6512 10.934 33.7186 9.67651 # C_co2 -792 265 18 -0.3256 11.447 32.7106 9.4188 # O_co2 -793 266 18 -0.3256 0.306026 24.9263 1.59459 # O_co2 -794 266 17 0.6512 1.45812 24.9657 1.72393 # C_co2 -795 266 18 -0.3256 2.61021 25.005 1.85326 # O_co2 -796 267 18 -0.3256 17.037 23.5954 2.78656 # O_co2 -797 267 17 0.6512 16.5767 23.6323 1.72243 # C_co2 -798 267 18 -0.3256 16.1164 23.6692 0.658301 # O_co2 -799 268 18 -0.3256 25.769 21.5876 35.545 # O_co2 -800 268 17 0.6512 25.9201 20.4564 35.7531 # C_co2 -801 268 18 -0.3256 26.0711 19.3253 35.9612 # O_co2 -802 269 18 -0.3256 14.6952 8.57274 32.9872 # O_co2 -803 269 17 0.6512 15.6131 9.20423 32.6644 # C_co2 -804 269 18 -0.3256 16.531 9.83571 32.3416 # O_co2 -805 270 18 -0.3256 31.8047 33.1133 7.02249 # O_co2 -806 270 17 0.6512 32.7569 33.3525 7.64035 # C_co2 -807 270 18 -0.3256 33.709 33.5917 8.25821 # O_co2 -808 271 18 -0.3256 17.6161 21.9343 31.2935 # O_co2 -809 271 17 0.6512 17.1479 21.735 32.3359 # C_co2 -810 271 18 -0.3256 16.6796 21.5357 33.3783 # O_co2 -811 272 18 -0.3256 14.8689 33.221 16.6891 # O_co2 -812 272 17 0.6512 14.7646 32.3866 17.4881 # C_co2 -813 272 18 -0.3256 14.6603 31.5521 18.2872 # O_co2 -814 273 18 -0.3256 12.4886 10.2492 8.67412 # O_co2 -815 273 17 0.6512 12.1263 10.6849 7.66192 # C_co2 -816 273 18 -0.3256 11.764 11.1205 6.64973 # O_co2 -817 274 18 -0.3256 29.9126 13.3704 32.4256 # O_co2 -818 274 17 0.6512 29.8131 13.1493 31.2912 # C_co2 -819 274 18 -0.3256 29.7136 12.9283 30.1568 # O_co2 -820 275 18 -0.3256 4.66416 18.0082 23.9646 # O_co2 -821 275 17 0.6512 5.16108 17.8993 22.9221 # C_co2 -822 275 18 -0.3256 5.658 17.7904 21.8796 # O_co2 -823 276 18 -0.3256 5.88183 26.689 15.1901 # O_co2 -824 276 17 0.6512 5.6924 26.1212 14.1964 # C_co2 -825 276 18 -0.3256 5.50297 25.5535 13.2028 # O_co2 -826 277 18 -0.3256 3.66276 31.3778 28.6712 # O_co2 -827 277 17 0.6512 4.06033 32.0711 27.8305 # C_co2 -828 277 18 -0.3256 4.45791 32.7644 26.9897 # O_co2 -829 278 18 -0.3256 0.894816 31.9883 16.2479 # O_co2 -830 278 17 0.6512 1.43641 32.7151 15.524 # C_co2 -831 278 18 -0.3256 1.97801 33.4418 14.8001 # O_co2 -832 279 18 -0.3256 17.2624 6.1358 2.39614 # O_co2 -833 279 17 0.6512 17.2975 6.39973 3.52516 # C_co2 -834 279 18 -0.3256 17.3327 6.66366 4.65419 # O_co2 -835 280 18 -0.3256 9.96105 31.2176 12.5713 # O_co2 -836 280 17 0.6512 9.39608 30.5505 13.3338 # C_co2 -837 280 18 -0.3256 8.83111 29.8833 14.0962 # O_co2 -838 281 18 -0.3256 10.2139 31.5847 21.25 # O_co2 -839 281 17 0.6512 10.0322 31.8281 22.3696 # C_co2 -840 281 18 -0.3256 9.85061 32.0714 23.4891 # O_co2 -841 282 18 -0.3256 21.4575 36.4855 15.8112 # O_co2 -842 282 17 0.6512 22.2746 36.0062 15.1416 # C_co2 -843 282 18 -0.3256 23.0917 35.527 14.4721 # O_co2 -844 283 18 -0.3256 17.1365 10.7722 29.7458 # O_co2 -845 283 17 0.6512 17.6739 11.3844 28.92 # C_co2 -846 283 18 -0.3256 18.2113 11.9967 28.0942 # O_co2 -847 284 18 -0.3256 18.5635 32.9397 10.5823 # O_co2 -848 284 17 0.6512 18.9011 33.9526 11.0359 # C_co2 -849 284 18 -0.3256 19.2386 34.9655 11.4895 # O_co2 -850 285 18 -0.3256 5.88545 13.4042 28.1872 # O_co2 -851 285 17 0.6512 6.07455 14.4451 28.6632 # C_co2 -852 285 18 -0.3256 6.26365 15.4859 29.1391 # O_co2 -853 286 18 -0.3256 31.2867 36.7236 17.1618 # O_co2 -854 286 17 0.6512 32.0888 37.1241 16.4257 # C_co2 -855 286 18 -0.3256 32.8908 37.5247 15.6896 # O_co2 -856 287 18 -0.3256 23.9227 24.8375 11.0306 # O_co2 -857 287 17 0.6512 23.5824 25.8548 10.5892 # C_co2 -858 287 18 -0.3256 23.2421 26.8721 10.1478 # O_co2 -859 288 18 -0.3256 17.5739 -0.674592 3.5478 # O_co2 -860 288 17 0.6512 18.187 -0.302323 2.63617 # C_co2 -861 288 18 -0.3256 18.8002 0.0699451 1.72454 # O_co2 -862 289 18 -0.3256 6.42023 0.189884 28.5378 # O_co2 -863 289 17 0.6512 6.45105 1.16566 29.1643 # C_co2 -864 289 18 -0.3256 6.48188 2.14144 29.7908 # O_co2 -865 290 18 -0.3256 23.9654 8.33405 36.5472 # O_co2 -866 290 17 0.6512 24.3899 7.38664 36.0297 # C_co2 -867 290 18 -0.3256 24.8144 6.43924 35.5122 # O_co2 -868 291 18 -0.3256 1.92637 13.6016 33.2577 # O_co2 -869 291 17 0.6512 3.06718 13.7027 33.4418 # C_co2 -870 291 18 -0.3256 4.208 13.8038 33.626 # O_co2 -871 292 18 -0.3256 31.6808 31.8823 1.13224 # O_co2 -872 292 17 0.6512 32.5585 32.2793 0.48585 # C_co2 -873 292 18 -0.3256 33.4361 32.6762 -0.160538 # O_co2 -874 293 18 -0.3256 2.56127 6.9191 13.8071 # O_co2 -875 293 17 0.6512 2.43714 5.83095 13.4248 # C_co2 -876 293 18 -0.3256 2.313 4.74281 13.0426 # O_co2 -877 294 18 -0.3256 20.4861 6.29212 4.3384 # O_co2 -878 294 17 0.6512 20.6082 7.13546 5.12547 # C_co2 -879 294 18 -0.3256 20.7303 7.97879 5.91254 # O_co2 -880 295 18 -0.3256 18.0682 13.0071 20.0719 # O_co2 -881 295 17 0.6512 18.9721 12.2809 20.1056 # C_co2 -882 295 18 -0.3256 19.876 11.5547 20.1394 # O_co2 -883 296 18 -0.3256 38.0168 27.7153 29.2436 # O_co2 -884 296 17 0.6512 36.9828 27.2105 29.0964 # C_co2 -885 296 18 -0.3256 35.9488 26.7058 28.9492 # O_co2 -886 297 18 -0.3256 9.80114 34.2282 27.0835 # O_co2 -887 297 17 0.6512 10.8122 33.83 26.6776 # C_co2 -888 297 18 -0.3256 11.8232 33.4317 26.2717 # O_co2 -889 298 18 -0.3256 31.7246 9.11804 11.8716 # O_co2 -890 298 17 0.6512 31.2801 8.29058 12.5523 # C_co2 -891 298 18 -0.3256 30.8356 7.46311 13.2329 # O_co2 -892 299 18 -0.3256 6.11069 26.9022 36.9689 # O_co2 -893 299 17 0.6512 5.14718 27.3557 37.4289 # C_co2 -894 299 18 -0.3256 4.18367 27.8092 37.8889 # O_co2 -895 300 18 -0.3256 29.4214 24.5203 27.8328 # O_co2 -896 300 17 0.6512 28.3139 24.211 27.6795 # C_co2 -897 300 18 -0.3256 27.2065 23.9017 27.5261 # O_co2 -898 301 18 -0.3256 20.573 10.0652 28.165 # O_co2 -899 301 17 0.6512 20.98 8.99902 28.373 # C_co2 -900 301 18 -0.3256 21.3869 7.93285 28.581 # O_co2 -901 302 18 -0.3256 22.0188 3.86355 36.3367 # O_co2 -902 302 17 0.6512 21.5803 3.14909 35.5349 # C_co2 -903 302 18 -0.3256 21.1418 2.43464 34.7332 # O_co2 -904 303 18 -0.3256 6.28614 8.39427 11.0782 # O_co2 -905 303 17 0.6512 6.63978 7.77075 10.1662 # C_co2 -906 303 18 -0.3256 6.99343 7.14724 9.25418 # O_co2 -907 304 18 -0.3256 27.1543 33.9443 5.96702 # O_co2 -908 304 17 0.6512 27.6629 32.9038 5.90097 # C_co2 -909 304 18 -0.3256 28.1715 31.8634 5.83492 # O_co2 -910 305 18 -0.3256 37.6808 18.1549 27.0452 # O_co2 -911 305 17 0.6512 38.3293 17.9691 26.1015 # C_co2 -912 305 18 -0.3256 38.9778 17.7833 25.1579 # O_co2 -913 306 18 -0.3256 29.8151 0.591247 15.8521 # O_co2 -914 306 17 0.6512 29.0179 0.204852 16.601 # C_co2 -915 306 18 -0.3256 28.2207 -0.181544 17.3498 # O_co2 -916 307 18 -0.3256 6.13143 23.5784 7.56659 # O_co2 -917 307 17 0.6512 6.16081 22.7748 8.40263 # C_co2 -918 307 18 -0.3256 6.1902 21.9712 9.23867 # O_co2 -919 308 18 -0.3256 26.1985 34.1889 1.33269 # O_co2 -920 308 17 0.6512 27.2408 33.7454 1.08273 # C_co2 -921 308 18 -0.3256 28.2832 33.302 0.832757 # O_co2 -922 309 18 -0.3256 31.9535 20.9973 37.008 # O_co2 -923 309 17 0.6512 31.7994 20.5757 38.0776 # C_co2 -924 309 18 -0.3256 31.6453 20.154 39.1472 # O_co2 -925 310 18 -0.3256 1.58283 9.21252 16.4873 # O_co2 -926 310 17 0.6512 0.538294 9.48359 16.0617 # C_co2 -927 310 18 -0.3256 -0.50624 9.75465 15.6362 # O_co2 -928 311 18 -0.3256 21.8859 7.14763 35.2388 # O_co2 -929 311 17 0.6512 21.0542 7.18786 34.4311 # C_co2 -930 311 18 -0.3256 20.2225 7.22808 33.6234 # O_co2 -931 312 18 -0.3256 28.4526 16.7931 28.6441 # O_co2 -932 312 17 0.6512 28.2692 15.6603 28.4748 # C_co2 -933 312 18 -0.3256 28.0858 14.5274 28.3055 # O_co2 -934 313 18 -0.3256 37.8902 0.842336 36.226 # O_co2 -935 313 17 0.6512 37.5789 -0.0949693 35.6177 # C_co2 -936 313 18 -0.3256 37.2675 -1.03227 35.0093 # O_co2 -937 314 18 -0.3256 15.6924 2.07617 26.2867 # O_co2 -938 314 17 0.6512 14.86 1.29383 26.0849 # C_co2 -939 314 18 -0.3256 14.0276 0.511493 25.8831 # O_co2 -940 315 18 -0.3256 34.4079 19.7964 14.9486 # O_co2 -941 315 17 0.6512 34.5173 20.4132 15.925 # C_co2 -942 315 18 -0.3256 34.6267 21.0299 16.9013 # O_co2 -943 316 18 -0.3256 6.82584 29.1004 40.1401 # O_co2 -944 316 17 0.6512 6.15093 28.1692 40.2912 # C_co2 -945 316 18 -0.3256 5.47602 27.2379 40.4423 # O_co2 -946 317 18 -0.3256 20.2124 4.30251 9.14733 # O_co2 -947 317 17 0.6512 19.6193 5.02092 8.45615 # C_co2 -948 317 18 -0.3256 19.0262 5.73933 7.76497 # O_co2 -949 318 18 -0.3256 0.576967 25.6827 32.4979 # O_co2 -950 318 17 0.6512 1.19841 25.2004 31.6454 # C_co2 -951 318 18 -0.3256 1.81986 24.7182 30.7928 # O_co2 -952 319 18 -0.3256 14.067 23.6841 27.4868 # O_co2 -953 319 17 0.6512 15.0298 23.4133 28.0744 # C_co2 -954 319 18 -0.3256 15.9926 23.1425 28.662 # O_co2 -955 320 18 -0.3256 27.6499 1.4691 5.32246 # O_co2 -956 320 17 0.6512 26.976 1.62983 4.39204 # C_co2 -957 320 18 -0.3256 26.3021 1.79056 3.46163 # O_co2 -958 321 18 -0.3256 36.7228 20.9061 1.51694 # O_co2 -959 321 17 0.6512 36.9368 21.6237 0.631024 # C_co2 -960 321 18 -0.3256 37.1507 22.3414 -0.254888 # O_co2 -961 322 18 -0.3256 34.0986 38.1454 25.2842 # O_co2 -962 322 17 0.6512 34.758 38.6614 26.087 # C_co2 -963 322 18 -0.3256 35.4174 39.1773 26.8899 # O_co2 -964 323 18 -0.3256 17.8755 18.9255 20.0429 # O_co2 -965 323 17 0.6512 17.8921 17.9249 20.6295 # C_co2 -966 323 18 -0.3256 17.9088 16.9244 21.2162 # O_co2 -967 324 18 -0.3256 37.4439 36.2373 24.7927 # O_co2 -968 324 17 0.6512 38.0398 36.2779 25.7872 # C_co2 -969 324 18 -0.3256 38.6356 36.3185 26.7816 # O_co2 -970 325 18 -0.3256 8.73187 25.5139 3.60874 # O_co2 -971 325 17 0.6512 8.97572 24.8394 2.69702 # C_co2 -972 325 18 -0.3256 9.21956 24.1649 1.78531 # O_co2 -973 326 18 -0.3256 37.044 17.6461 7.9554 # O_co2 -974 326 17 0.6512 37.6861 17.302 8.85814 # C_co2 -975 326 18 -0.3256 38.3281 16.9579 9.76087 # O_co2 -976 327 18 -0.3256 25.2978 10.2239 21.4016 # O_co2 -977 327 17 0.6512 24.6704 10.4292 20.4477 # C_co2 -978 327 18 -0.3256 24.0431 10.6344 19.4938 # O_co2 -979 328 18 -0.3256 13.0627 25.7618 22.0133 # O_co2 -980 328 17 0.6512 13.9067 25.3833 21.3133 # C_co2 -981 328 18 -0.3256 14.7506 25.0048 20.6132 # O_co2 -982 329 18 -0.3256 30.5869 36.4813 29.7689 # O_co2 -983 329 17 0.6512 30.6088 37.1653 30.7056 # C_co2 -984 329 18 -0.3256 30.6306 37.8492 31.6423 # O_co2 -985 330 18 -0.3256 0.572146 10.1458 5.95139 # O_co2 -986 330 17 0.6512 1.66322 9.96289 5.60253 # C_co2 -987 330 18 -0.3256 2.75428 9.77995 5.25367 # O_co2 -988 331 18 -0.3256 31.7813 5.82256 23.9331 # O_co2 -989 331 17 0.6512 32.3546 5.21577 23.1277 # C_co2 -990 331 18 -0.3256 32.9278 4.60898 22.3222 # O_co2 -991 332 18 -0.3256 7.09279 29.4407 7.80675 # O_co2 -992 332 17 0.6512 7.76227 29.6599 8.72837 # C_co2 -993 332 18 -0.3256 8.43176 29.879 9.64999 # O_co2 -994 333 18 -0.3256 27.3423 33.539 28.663 # O_co2 -995 333 17 0.6512 27.7739 34.1996 29.5132 # C_co2 -996 333 18 -0.3256 28.2055 34.8602 30.3635 # O_co2 -997 334 18 -0.3256 29.7765 14.4859 37.1542 # O_co2 -998 334 17 0.6512 28.983 14.8747 37.9056 # C_co2 -999 334 18 -0.3256 28.1894 15.2636 38.657 # O_co2 -1000 335 18 -0.3256 6.30512 24.9218 17.2918 # O_co2 -1001 335 17 0.6512 7.09449 25.75 17.4829 # C_co2 -1002 335 18 -0.3256 7.88387 26.5782 17.674 # O_co2 -1003 336 18 -0.3256 27.6427 24.8167 12.3813 # O_co2 -1004 336 17 0.6512 27.4044 25.2194 11.3199 # C_co2 -1005 336 18 -0.3256 27.166 25.622 10.2585 # O_co2 -1006 337 18 -0.3256 14.0212 10.649 29.8083 # O_co2 -1007 337 17 0.6512 14.3709 11.7198 29.5316 # C_co2 -1008 337 18 -0.3256 14.7206 12.7907 29.2548 # O_co2 -1009 338 18 -0.3256 9.7159 7.06987 38.1929 # O_co2 -1010 338 17 0.6512 10.474 7.85588 37.8016 # C_co2 -1011 338 18 -0.3256 11.232 8.64189 37.4103 # O_co2 -1012 339 18 -0.3256 35.9533 7.21318 2.69605 # O_co2 -1013 339 17 0.6512 37.0363 7.27911 3.10639 # C_co2 -1014 339 18 -0.3256 38.1192 7.34505 3.51673 # O_co2 -1015 340 18 -0.3256 29.9198 17.3294 10.747 # O_co2 -1016 340 17 0.6512 29.2017 17.8571 10.0044 # C_co2 -1017 340 18 -0.3256 28.4836 18.3847 9.26175 # O_co2 -1018 341 18 -0.3256 5.43511 0.465041 16.2297 # O_co2 -1019 341 17 0.6512 5.75563 0.869774 15.1909 # C_co2 -1020 341 18 -0.3256 6.07615 1.27451 14.1521 # O_co2 -1021 342 18 -0.3256 22.9406 12.3692 8.72642 # O_co2 -1022 342 17 0.6512 22.5804 11.6225 7.9151 # C_co2 -1023 342 18 -0.3256 22.2202 10.8757 7.10378 # O_co2 -1024 343 18 -0.3256 17.2631 28.6118 34.3812 # O_co2 -1025 343 17 0.6512 18.3814 28.6322 34.0739 # C_co2 -1026 343 18 -0.3256 19.4998 28.6526 33.7665 # O_co2 -1027 344 18 -0.3256 4.69869 22.1484 32.2503 # O_co2 -1028 344 17 0.6512 5.69881 21.5642 32.1865 # C_co2 -1029 344 18 -0.3256 6.69892 20.98 32.1227 # O_co2 -1030 345 18 -0.3256 1.47569 0.422259 23.5798 # O_co2 -1031 345 17 0.6512 0.803601 1.10821 24.2305 # C_co2 -1032 345 18 -0.3256 0.131516 1.79415 24.8811 # O_co2 -1033 346 18 -0.3256 12.5566 19.9041 10.7641 # O_co2 -1034 346 17 0.6512 13.5901 20.2321 11.1762 # C_co2 -1035 346 18 -0.3256 14.6237 20.5601 11.5882 # O_co2 -1036 347 18 -0.3256 17.1338 37.5344 18.0872 # O_co2 -1037 347 17 0.6512 17.7347 36.9169 17.3106 # C_co2 -1038 347 18 -0.3256 18.3356 36.2995 16.5339 # O_co2 -1039 348 18 -0.3256 30.0694 4.33694 35.6767 # O_co2 -1040 348 17 0.6512 30.7608 4.67946 36.5429 # C_co2 -1041 348 18 -0.3256 31.4522 5.02197 37.409 # O_co2 -1042 349 18 -0.3256 36.8165 18.3559 16.7806 # O_co2 -1043 349 17 0.6512 37.8479 18.6159 16.318 # C_co2 -1044 349 18 -0.3256 38.8794 18.8759 15.8554 # O_co2 -1045 350 18 -0.3256 27.3521 26.07 33.374 # O_co2 -1046 350 17 0.6512 27.6289 26.5274 32.3445 # C_co2 -1047 350 18 -0.3256 27.9056 26.9849 31.3151 # O_co2 -1048 351 18 -0.3256 30.2667 3.79043 28.6018 # O_co2 -1049 351 17 0.6512 29.9997 4.86262 28.2486 # C_co2 -1050 351 18 -0.3256 29.7328 5.93482 27.8955 # O_co2 -1051 352 18 -0.3256 29.7503 17.2286 2.32179 # O_co2 -1052 352 17 0.6512 29.523 17.4784 3.43153 # C_co2 -1053 352 18 -0.3256 29.2956 17.7282 4.54126 # O_co2 -1054 353 18 -0.3256 30.8218 15.4314 27.884 # O_co2 -1055 353 17 0.6512 31.3511 14.4156 27.7006 # C_co2 -1056 353 18 -0.3256 31.8804 13.3999 27.5172 # O_co2 -1057 354 18 -0.3256 23.643 18.7677 14.5849 # O_co2 -1058 354 17 0.6512 23.6348 19.9222 14.4725 # C_co2 -1059 354 18 -0.3256 23.6266 21.0768 14.3601 # O_co2 -1060 355 18 -0.3256 6.30305 12.0108 2.41412 # O_co2 -1061 355 17 0.6512 6.89402 11.2012 2.99805 # C_co2 -1062 355 18 -0.3256 7.48499 10.3917 3.58198 # O_co2 -1063 356 18 -0.3256 19.6417 16.1207 30.2475 # O_co2 -1064 356 17 0.6512 20.4021 16.9161 30.6147 # C_co2 -1065 356 18 -0.3256 21.1625 17.7114 30.9819 # O_co2 -1066 357 18 -0.3256 21.9244 17.6869 5.45942 # O_co2 -1067 357 17 0.6512 21.713 17.6545 4.31932 # C_co2 -1068 357 18 -0.3256 21.5015 17.6221 3.17922 # O_co2 -1069 358 18 -0.3256 10.8206 11.4643 0.251845 # O_co2 -1070 358 17 0.6512 9.96127 10.6946 0.373492 # C_co2 -1071 358 18 -0.3256 9.10194 9.925 0.495138 # O_co2 -1072 359 18 -0.3256 22.0966 33.3879 33.2463 # O_co2 -1073 359 17 0.6512 21.95 32.2588 33.0248 # C_co2 -1074 359 18 -0.3256 21.8033 31.1296 32.8032 # O_co2 -1075 360 18 -0.3256 20.4631 15.3197 1.70089 # O_co2 -1076 360 17 0.6512 20.5664 14.8174 2.74137 # C_co2 -1077 360 18 -0.3256 20.6697 14.315 3.78185 # O_co2 -1078 361 18 -0.3256 16.6208 2.64264 3.90474 # O_co2 -1079 361 17 0.6512 16.3047 1.82798 4.66765 # C_co2 -1080 361 18 -0.3256 15.9887 1.01332 5.43056 # O_co2 -1081 362 18 -0.3256 34.526 7.4036 22.4967 # O_co2 -1082 362 17 0.6512 33.972 8.19832 23.1347 # C_co2 -1083 362 18 -0.3256 33.418 8.99304 23.7728 # O_co2 -1084 363 18 -0.3256 11.2183 17.1474 36.6138 # O_co2 -1085 363 17 0.6512 10.0927 17.4025 36.7299 # C_co2 -1086 363 18 -0.3256 8.96706 17.6575 36.846 # O_co2 -1087 364 18 -0.3256 19.7411 24.6644 8.89799 # O_co2 -1088 364 17 0.6512 20.1104 25.0044 9.94377 # C_co2 -1089 364 18 -0.3256 20.4796 25.3444 10.9895 # O_co2 -1090 365 18 -0.3256 14.3647 25.9146 4.92572 # O_co2 -1091 365 17 0.6512 15.5114 25.772 5.0274 # C_co2 -1092 365 18 -0.3256 16.6582 25.6294 5.12907 # O_co2 -1093 366 18 -0.3256 35.3786 2.76101 12.3498 # O_co2 -1094 366 17 0.6512 36.1677 2.41807 13.1278 # C_co2 -1095 366 18 -0.3256 36.9568 2.07513 13.9059 # O_co2 -1096 367 18 -0.3256 36.9791 27.5081 1.81261 # O_co2 -1097 367 17 0.6512 37.1886 27.8279 2.9078 # C_co2 -1098 367 18 -0.3256 37.3981 28.1477 4.00299 # O_co2 -1099 368 18 -0.3256 4.94801 33.4926 16.7743 # O_co2 -1100 368 17 0.6512 6.01736 33.0488 16.7026 # C_co2 -1101 368 18 -0.3256 7.0867 32.6051 16.6309 # O_co2 -1102 369 18 -0.3256 2.15475 10.556 28.2451 # O_co2 -1103 369 17 0.6512 2.35054 11.6407 27.8835 # C_co2 -1104 369 18 -0.3256 2.54632 12.7254 27.5219 # O_co2 -1105 370 18 -0.3256 26.1449 22.4282 11.4717 # O_co2 -1106 370 17 0.6512 25.5764 21.4171 11.4592 # C_co2 -1107 370 18 -0.3256 25.0079 20.406 11.4468 # O_co2 -1108 371 18 -0.3256 1.77721 22.7014 34.0881 # O_co2 -1109 371 17 0.6512 2.06805 22.8422 35.2022 # C_co2 -1110 371 18 -0.3256 2.35889 22.9829 36.3163 # O_co2 -1111 372 18 -0.3256 35.1696 14.7374 14.7973 # O_co2 -1112 372 17 0.6512 34.023 14.8929 14.8793 # C_co2 -1113 372 18 -0.3256 32.8764 15.0485 14.9613 # O_co2 -1114 373 18 -0.3256 16.528 38.4512 12.4899 # O_co2 -1115 373 17 0.6512 17.3647 38.5211 13.2903 # C_co2 -1116 373 18 -0.3256 18.2014 38.5911 14.0908 # O_co2 -1117 374 18 -0.3256 21.564 33.8778 36.8386 # O_co2 -1118 374 17 0.6512 22.1901 34.6624 37.4199 # C_co2 -1119 374 18 -0.3256 22.8162 35.4471 38.0012 # O_co2 -1120 375 18 -0.3256 5.38048 32.2685 20.2719 # O_co2 -1121 375 17 0.6512 5.12599 33.3862 20.4499 # C_co2 -1122 375 18 -0.3256 4.8715 34.5038 20.6279 # O_co2 -1123 376 18 -0.3256 28.8366 3.48304 14.1201 # O_co2 -1124 376 17 0.6512 29.1623 3.37083 13.0124 # C_co2 -1125 376 18 -0.3256 29.4881 3.25862 11.9048 # O_co2 -1126 377 18 -0.3256 8.98765 32.1484 0.738161 # O_co2 -1127 377 17 0.6512 9.91879 31.5053 0.483247 # C_co2 -1128 377 18 -0.3256 10.8499 30.8621 0.228332 # O_co2 -1129 378 18 -0.3256 11.8781 36.5198 24.7637 # O_co2 -1130 378 17 0.6512 12.6205 36.7685 23.9078 # C_co2 -1131 378 18 -0.3256 13.3628 37.0171 23.0518 # O_co2 -1132 379 18 -0.3256 24.825 7.21756 32.5991 # O_co2 -1133 379 17 0.6512 25.1979 6.20184 32.1809 # C_co2 -1134 379 18 -0.3256 25.5709 5.18612 31.7628 # O_co2 -1135 380 18 -0.3256 22.2186 16.7134 8.86246 # O_co2 -1136 380 17 0.6512 21.2386 16.8529 8.25771 # C_co2 -1137 380 18 -0.3256 20.2586 16.9924 7.65296 # O_co2 -1138 381 18 -0.3256 3.71059 25.6923 22.5304 # O_co2 -1139 381 17 0.6512 3.98246 24.6975 23.0616 # C_co2 -1140 381 18 -0.3256 4.25433 23.7028 23.5927 # O_co2 -1141 382 18 -0.3256 8.54172 9.35902 16.9972 # O_co2 -1142 382 17 0.6512 8.32421 10.3206 17.6085 # C_co2 -1143 382 18 -0.3256 8.10669 11.2821 18.2198 # O_co2 -1144 383 18 -0.3256 11.7079 1.96127 24.1281 # O_co2 -1145 383 17 0.6512 10.8807 2.6163 23.6462 # C_co2 -1146 383 18 -0.3256 10.0534 3.27133 23.1643 # O_co2 -1147 384 18 -0.3256 36.7043 33.459 9.73749 # O_co2 -1148 384 17 0.6512 36.7706 32.5378 10.4393 # C_co2 -1149 384 18 -0.3256 36.837 31.6166 11.1412 # O_co2 -1150 385 18 -0.3256 37.9333 26.7009 17.6785 # O_co2 -1151 385 17 0.6512 38.9286 27.2417 17.4281 # C_co2 -1152 385 18 -0.3256 39.9238 27.7825 17.1778 # O_co2 -1153 386 18 -0.3256 15.3306 17.6134 5.84149 # O_co2 -1154 386 17 0.6512 15.7768 18.6459 5.55791 # C_co2 -1155 386 18 -0.3256 16.223 19.6784 5.27432 # O_co2 -1156 387 18 -0.3256 10.5566 13.243 32.9734 # O_co2 -1157 387 17 0.6512 9.61573 12.9416 32.3654 # C_co2 -1158 387 18 -0.3256 8.67489 12.6402 31.7575 # O_co2 -1159 388 18 -0.3256 34.9605 31.8208 22.0609 # O_co2 -1160 388 17 0.6512 35.9137 31.3594 22.5342 # C_co2 -1161 388 18 -0.3256 36.8669 30.8979 23.0075 # O_co2 -1162 389 18 -0.3256 8.62074 15.3746 15.1136 # O_co2 -1163 389 17 0.6512 8.10002 14.3786 14.8263 # C_co2 -1164 389 18 -0.3256 7.57931 13.3827 14.5391 # O_co2 -1165 390 18 -0.3256 5.77755 24.0892 1.70072 # O_co2 -1166 390 17 0.6512 6.37457 23.159 2.05276 # C_co2 -1167 390 18 -0.3256 6.9716 22.2289 2.40481 # O_co2 -1168 391 18 -0.3256 8.47803 21.0841 18.5348 # O_co2 -1169 391 17 0.6512 8.73289 20.5897 17.5168 # C_co2 -1170 391 18 -0.3256 8.98775 20.0954 16.4988 # O_co2 -1171 392 18 -0.3256 14.0852 7.48112 36.7653 # O_co2 -1172 392 17 0.6512 14.5484 6.49986 37.1753 # C_co2 -1173 392 18 -0.3256 15.0117 5.51859 37.5853 # O_co2 -1174 393 18 -0.3256 24.9239 6.90628 19.4416 # O_co2 -1175 393 17 0.6512 25.9716 6.84764 19.9359 # C_co2 -1176 393 18 -0.3256 27.0194 6.78901 20.4301 # O_co2 -1177 394 18 -0.3256 10.9127 22.152 27.1448 # O_co2 -1178 394 17 0.6512 11.6891 21.4042 27.5733 # C_co2 -1179 394 18 -0.3256 12.4654 20.6564 28.0018 # O_co2 -1180 395 18 -0.3256 26.5759 8.5371 28.1177 # O_co2 -1181 395 17 0.6512 26.424 7.44246 27.7652 # C_co2 -1182 395 18 -0.3256 26.2721 6.34782 27.4126 # O_co2 -1183 396 18 -0.3256 8.53108 21.6587 38.0272 # O_co2 -1184 396 17 0.6512 9.5022 21.5752 37.3983 # C_co2 -1185 396 18 -0.3256 10.4733 21.4917 36.7693 # O_co2 -1186 397 18 -0.3256 25.255 9.16739 6.81241 # O_co2 -1187 397 17 0.6512 24.3015 8.61327 7.17213 # C_co2 -1188 397 18 -0.3256 23.348 8.05915 7.53184 # O_co2 -1189 398 18 -0.3256 28.3949 2.56802 34.7731 # O_co2 -1190 398 17 0.6512 27.9979 3.19317 33.8803 # C_co2 -1191 398 18 -0.3256 27.6008 3.81833 32.9874 # O_co2 -1192 399 18 -0.3256 20.9559 20.7963 4.25603 # O_co2 -1193 399 17 0.6512 21.6524 20.8464 5.18228 # C_co2 -1194 399 18 -0.3256 22.349 20.8965 6.10853 # O_co2 -1195 400 18 -0.3256 23.7807 15.2515 11.6678 # O_co2 -1196 400 17 0.6512 23.2317 16.2684 11.5684 # C_co2 -1197 400 18 -0.3256 22.6826 17.2854 11.4691 # O_co2 -1198 401 18 -0.3256 28.8531 21.9081 34.4674 # O_co2 -1199 401 17 0.6512 28.2648 20.9897 34.0724 # C_co2 -1200 401 18 -0.3256 27.6765 20.0712 33.6775 # O_co2 -1201 402 18 -0.3256 12.5854 0.964087 5.29363 # O_co2 -1202 402 17 0.6512 13.0925 0.460045 6.20706 # C_co2 -1203 402 18 -0.3256 13.5997 -0.0439973 7.12048 # O_co2 -1204 403 18 -0.3256 17.7722 4.72824 35.6846 # O_co2 -1205 403 17 0.6512 17.9609 4.84136 34.5457 # C_co2 -1206 403 18 -0.3256 18.1496 4.95448 33.4067 # O_co2 -1207 404 18 -0.3256 13.6907 4.80164 9.92382 # O_co2 -1208 404 17 0.6512 13.4636 5.55198 10.7788 # C_co2 -1209 404 18 -0.3256 13.2366 6.30233 11.6338 # O_co2 -1210 405 18 -0.3256 28.0597 30.9156 28.7356 # O_co2 -1211 405 17 0.6512 29.0071 31.1022 28.0927 # C_co2 -1212 405 18 -0.3256 29.9545 31.2887 27.4499 # O_co2 -1213 406 18 -0.3256 7.19622 19.3238 3.12762 # O_co2 -1214 406 17 0.6512 7.93849 19.1735 2.24897 # C_co2 -1215 406 18 -0.3256 8.68076 19.0232 1.37032 # O_co2 -1216 407 18 -0.3256 11.2503 29.05 8.17377 # O_co2 -1217 407 17 0.6512 10.3747 28.4091 7.76354 # C_co2 -1218 407 18 -0.3256 9.49908 27.7683 7.35332 # O_co2 -1219 408 18 -0.3256 38.4435 22.0092 26.2384 # O_co2 -1220 408 17 0.6512 38.6326 21.758 25.1219 # C_co2 -1221 408 18 -0.3256 38.8218 21.5068 24.0053 # O_co2 -1222 409 18 -0.3256 29.846 19.3583 31.228 # O_co2 -1223 409 17 0.6512 29.9839 18.3966 31.8617 # C_co2 -1224 409 18 -0.3256 30.1219 17.4348 32.4954 # O_co2 -1225 410 18 -0.3256 10.6116 23.312 19.2044 # O_co2 -1226 410 17 0.6512 11.1026 24.3161 18.8941 # C_co2 -1227 410 18 -0.3256 11.5936 25.3202 18.5838 # O_co2 -1228 411 18 -0.3256 20.3381 25.6598 32.2877 # O_co2 -1229 411 17 0.6512 19.8087 25.0274 31.4719 # C_co2 -1230 411 18 -0.3256 19.2794 24.395 30.6561 # O_co2 -1231 412 18 -0.3256 35.9799 23.4064 16.1378 # O_co2 -1232 412 17 0.6512 35.4576 24.395 16.4469 # C_co2 -1233 412 18 -0.3256 34.9353 25.3835 16.756 # O_co2 -1234 413 18 -0.3256 36.5502 34.1753 20.0604 # O_co2 -1235 413 17 0.6512 35.5314 34.7258 19.9927 # C_co2 -1236 413 18 -0.3256 34.5126 35.2763 19.925 # O_co2 -1237 414 18 -0.3256 10.4222 30.8202 30.1952 # O_co2 -1238 414 17 0.6512 9.82397 29.9106 29.7947 # C_co2 -1239 414 18 -0.3256 9.22569 29.0011 29.3941 # O_co2 -1240 415 18 -0.3256 31.7769 33.7525 31.646 # O_co2 -1241 415 17 0.6512 31.1391 32.8448 31.3072 # C_co2 -1242 415 18 -0.3256 30.5012 31.9371 30.9684 # O_co2 -1243 416 18 -0.3256 34.0973 28.0318 1.19393 # O_co2 -1244 416 17 0.6512 34.2995 28.9351 1.89293 # C_co2 -1245 416 18 -0.3256 34.5017 29.8385 2.59192 # O_co2 -1246 417 18 -0.3256 17.8428 10.3079 7.74201 # O_co2 -1247 417 17 0.6512 18.1071 10.2147 6.61637 # C_co2 -1248 417 18 -0.3256 18.3714 10.1214 5.49073 # O_co2 -1249 418 18 -0.3256 16.0554 31.4951 1.51516 # O_co2 -1250 418 17 0.6512 14.9099 31.5199 1.6968 # C_co2 -1251 418 18 -0.3256 13.7645 31.5448 1.87844 # O_co2 -1252 419 18 -0.3256 29.5754 33.2897 14.0687 # O_co2 -1253 419 17 0.6512 30.1023 33.1974 15.098 # C_co2 -1254 419 18 -0.3256 30.6292 33.1052 16.1273 # O_co2 -1255 420 18 -0.3256 18.1307 5.19143 20.8366 # O_co2 -1256 420 17 0.6512 18.786 4.24563 20.9837 # C_co2 -1257 420 18 -0.3256 19.4413 3.29982 21.1308 # O_co2 -1258 421 18 -0.3256 17.9639 14.7461 38.3038 # O_co2 -1259 421 17 0.6512 17.4769 14.337 39.2739 # C_co2 -1260 421 18 -0.3256 16.9899 13.928 40.244 # O_co2 -1261 422 18 -0.3256 24.6412 0.961599 21.2859 # O_co2 -1262 422 17 0.6512 24.2402 -0.0610202 21.6587 # C_co2 -1263 422 18 -0.3256 23.8391 -1.08364 22.0315 # O_co2 -1264 423 18 -0.3256 0.792331 36.5527 17.2039 # O_co2 -1265 423 17 0.6512 1.72167 37.1567 16.8617 # C_co2 -1266 423 18 -0.3256 2.65102 37.7607 16.5196 # O_co2 -1267 424 18 -0.3256 30.2979 11.3409 37.2396 # O_co2 -1268 424 17 0.6512 29.7418 11.6468 36.2687 # C_co2 -1269 424 18 -0.3256 29.1856 11.9528 35.2978 # O_co2 -1270 425 18 -0.3256 5.78908 29.7578 27.068 # O_co2 -1271 425 17 0.6512 6.18366 29.7408 25.9773 # C_co2 -1272 425 18 -0.3256 6.57825 29.7239 24.8866 # O_co2 -1273 426 18 -0.3256 6.04644 21.6043 15.0312 # O_co2 -1274 426 17 0.6512 6.1684 21.4926 13.883 # C_co2 -1275 426 18 -0.3256 6.29035 21.3809 12.7349 # O_co2 -1276 427 18 -0.3256 38.1998 5.73801 38.5575 # O_co2 -1277 427 17 0.6512 38.4646 6.66307 37.9097 # C_co2 -1278 427 18 -0.3256 38.7294 7.58814 37.2618 # O_co2 -1279 428 18 -0.3256 33.1686 1.73845 32.0063 # O_co2 -1280 428 17 0.6512 32.0414 1.98722 32.1202 # C_co2 -1281 428 18 -0.3256 30.9141 2.23599 32.234 # O_co2 -1282 429 18 -0.3256 18.0057 7.36206 36.9139 # O_co2 -1283 429 17 0.6512 18.0222 8.16033 36.0724 # C_co2 -1284 429 18 -0.3256 18.0386 8.9586 35.2309 # O_co2 -1285 430 18 -0.3256 16.8125 28.6681 15.299 # O_co2 -1286 430 17 0.6512 16.8935 29.318 16.2565 # C_co2 -1287 430 18 -0.3256 16.9745 29.9679 17.2139 # O_co2 -1288 431 18 -0.3256 15.9535 13.892 7.5355 # O_co2 -1289 431 17 0.6512 15.2137 13.3695 6.81079 # C_co2 -1290 431 18 -0.3256 14.4739 12.8469 6.08607 # O_co2 -1291 432 18 -0.3256 4.07981 12.7142 23.3454 # O_co2 -1292 432 17 0.6512 3.22054 13.4478 23.6081 # C_co2 -1293 432 18 -0.3256 2.36127 14.1815 23.8708 # O_co2 -1294 433 18 -0.3256 18.7433 19.7446 2.93232 # O_co2 -1295 433 17 0.6512 19.0723 19.8428 1.82432 # C_co2 -1296 433 18 -0.3256 19.4014 19.9411 0.716314 # O_co2 -1297 434 18 -0.3256 22.3827 10.6278 12.4726 # O_co2 -1298 434 17 0.6512 23.4564 10.9583 12.1833 # C_co2 -1299 434 18 -0.3256 24.53 11.2888 11.894 # O_co2 -1300 435 18 -0.3256 1.51213 5.45417 28.6062 # O_co2 -1301 435 17 0.6512 1.76114 5.5382 29.736 # C_co2 -1302 435 18 -0.3256 2.01014 5.62222 30.8659 # O_co2 -1303 436 18 -0.3256 32.395 26.5575 28.044 # O_co2 -1304 436 17 0.6512 31.7882 27.2498 28.7498 # C_co2 -1305 436 18 -0.3256 31.1815 27.9422 29.4556 # O_co2 -1306 437 18 -0.3256 13.8632 36.3379 37.2084 # O_co2 -1307 437 17 0.6512 14.2107 35.3734 36.6657 # C_co2 -1308 437 18 -0.3256 14.5582 34.4089 36.1229 # O_co2 -1309 438 18 -0.3256 33.9756 32.8371 3.89292 # O_co2 -1310 438 17 0.6512 33.4194 31.9651 4.41817 # C_co2 -1311 438 18 -0.3256 32.8631 31.0932 4.94341 # O_co2 -1312 439 18 -0.3256 24.1165 8.55267 40.5972 # O_co2 -1313 439 17 0.6512 24.0077 8.27476 41.7181 # C_co2 -1314 439 18 -0.3256 23.8989 7.99684 42.839 # O_co2 -1315 440 18 -0.3256 -1.83326 25.4509 37.3668 # O_co2 -1316 440 17 0.6512 -1.11493 25.7879 36.5206 # C_co2 -1317 440 18 -0.3256 -0.396597 26.1248 35.6744 # O_co2 -1318 441 18 -0.3256 29.9876 1.42065 7.03586 # O_co2 -1319 441 17 0.6512 30.862 2.1751 7.14439 # C_co2 -1320 441 18 -0.3256 31.7364 2.92955 7.25291 # O_co2 -1321 442 18 -0.3256 8.88061 27.2054 10.4068 # O_co2 -1322 442 17 0.6512 9.91635 27.4175 10.8841 # C_co2 -1323 442 18 -0.3256 10.9521 27.6297 11.3614 # O_co2 -1324 443 18 -0.3256 4.69553 27.3441 25.1551 # O_co2 -1325 443 17 0.6512 4.56721 26.9076 26.2222 # C_co2 -1326 443 18 -0.3256 4.43889 26.4711 27.2892 # O_co2 -1327 444 18 -0.3256 4.56513 8.40851 36.4992 # O_co2 -1328 444 17 0.6512 4.22728 7.31251 36.6731 # C_co2 -1329 444 18 -0.3256 3.88943 6.2165 36.847 # O_co2 -1330 445 18 -0.3256 19.973 30.0934 21.9505 # O_co2 -1331 445 17 0.6512 19.9656 31.1625 21.5006 # C_co2 -1332 445 18 -0.3256 19.9583 32.2317 21.0507 # O_co2 -1333 446 18 -0.3256 6.93714 22.9212 21.4543 # O_co2 -1334 446 17 0.6512 7.07763 22.4525 22.506 # C_co2 -1335 446 18 -0.3256 7.21812 21.9839 23.5578 # O_co2 -1336 447 18 -0.3256 20.7064 34.1709 4.04682 # O_co2 -1337 447 17 0.6512 21.2085 34.6732 3.12966 # C_co2 -1338 447 18 -0.3256 21.7106 35.1756 2.21251 # O_co2 -1339 448 18 -0.3256 1.73077 30.9719 3.52474 # O_co2 -1340 448 17 0.6512 2.70845 31.247 4.08512 # C_co2 -1341 448 18 -0.3256 3.68614 31.5222 4.6455 # O_co2 -1342 449 18 -0.3256 16.6757 1.1127 8.04638 # O_co2 -1343 449 17 0.6512 16.2665 2.19544 8.12275 # C_co2 -1344 449 18 -0.3256 15.8573 3.27818 8.19913 # O_co2 -1345 450 18 -0.3256 17.4281 36.8726 24.6323 # O_co2 -1346 450 17 0.6512 17.2481 36.8005 25.776 # C_co2 -1347 450 18 -0.3256 17.0681 36.7283 26.9197 # O_co2 -1348 451 18 -0.3256 27.428 11.0972 12.6467 # O_co2 -1349 451 17 0.6512 27.9565 10.8412 11.6464 # C_co2 -1350 451 18 -0.3256 28.485 10.5853 10.646 # O_co2 -1351 452 18 -0.3256 16.2614 6.43163 14.7131 # O_co2 -1352 452 17 0.6512 15.8627 5.43927 15.1623 # C_co2 -1353 452 18 -0.3256 15.4639 4.44692 15.6116 # O_co2 -1354 453 18 -0.3256 19.9026 15.0153 22.9027 # O_co2 -1355 453 17 0.6512 18.9201 14.3993 22.934 # C_co2 -1356 453 18 -0.3256 17.9377 13.7833 22.9652 # O_co2 -1357 454 18 -0.3256 20.9054 14.7479 10.4964 # O_co2 -1358 454 17 0.6512 20.3837 15.7336 10.8156 # C_co2 -1359 454 18 -0.3256 19.862 16.7193 11.1347 # O_co2 -1360 455 18 -0.3256 6.30047 35.2613 22.8882 # O_co2 -1361 455 17 0.6512 5.9432 34.2877 23.4079 # C_co2 -1362 455 18 -0.3256 5.58594 33.3141 23.9275 # O_co2 -1363 456 18 -0.3256 9.92312 20.3216 32.1272 # O_co2 -1364 456 17 0.6512 9.58357 20.3754 33.2351 # C_co2 -1365 456 18 -0.3256 9.24402 20.4292 34.3429 # O_co2 -1366 457 18 -0.3256 7.46685 8.39494 33.9151 # O_co2 -1367 457 17 0.6512 8.07769 7.53044 33.4406 # C_co2 -1368 457 18 -0.3256 8.68852 6.66593 32.9662 # O_co2 -1369 458 18 -0.3256 16.696 36.7831 9.99758 # O_co2 -1370 458 17 0.6512 16.4754 35.951 10.775 # C_co2 -1371 458 18 -0.3256 16.2548 35.1188 11.5524 # O_co2 -1372 459 18 -0.3256 10.0576 22.8152 22.5408 # O_co2 -1373 459 17 0.6512 10.4653 22.0097 23.2691 # C_co2 -1374 459 18 -0.3256 10.8731 21.2041 23.9974 # O_co2 -1375 460 18 -0.3256 14.626 19.8162 16.0384 # O_co2 -1376 460 17 0.6512 15.0327 20.6606 15.3549 # C_co2 -1377 460 18 -0.3256 15.4395 21.505 14.6714 # O_co2 -1378 461 18 -0.3256 2.2081 3.4739 33.4966 # O_co2 -1379 461 17 0.6512 3.26501 3.17854 33.1207 # C_co2 -1380 461 18 -0.3256 4.32193 2.88318 32.7448 # O_co2 -1381 462 18 -0.3256 5.23025 0.597976 11.3393 # O_co2 -1382 462 17 0.6512 6.37204 0.492976 11.5151 # C_co2 -1383 462 18 -0.3256 7.51383 0.387976 11.6908 # O_co2 -1384 463 18 -0.3256 26.175 34.6959 37.1292 # O_co2 -1385 463 17 0.6512 27.1807 34.6195 36.5562 # C_co2 -1386 463 18 -0.3256 28.1864 34.5432 35.9833 # O_co2 -1387 464 18 -0.3256 27.2716 28.256 35.4834 # O_co2 -1388 464 17 0.6512 26.7991 28.9367 36.2952 # C_co2 -1389 464 18 -0.3256 26.3266 29.6174 37.107 # O_co2 -1390 465 18 -0.3256 14.9996 29.6152 5.50324 # O_co2 -1391 465 17 0.6512 16.0614 29.2067 5.72975 # C_co2 -1392 465 18 -0.3256 17.1232 28.7981 5.95627 # O_co2 -1393 466 18 -0.3256 28.6964 13.7703 8.25486 # O_co2 -1394 466 17 0.6512 28.7543 14.8246 7.77455 # C_co2 -1395 466 18 -0.3256 28.8121 15.8789 7.29425 # O_co2 -1396 467 18 -0.3256 5.85327 10.317 6.17782 # O_co2 -1397 467 17 0.6512 5.11838 11.201 6.33275 # C_co2 -1398 467 18 -0.3256 4.38348 12.0851 6.48769 # O_co2 -1399 468 18 -0.3256 12.7997 20.4722 38.3495 # O_co2 -1400 468 17 0.6512 13.6726 19.7194 38.4796 # C_co2 -1401 468 18 -0.3256 14.5455 18.9665 38.6097 # O_co2 -1402 469 18 -0.3256 32.0561 36.6888 37.7917 # O_co2 -1403 469 17 0.6512 31.1506 36.1789 38.3071 # C_co2 -1404 469 18 -0.3256 30.245 35.6691 38.8225 # O_co2 -1405 470 18 -0.3256 3.1537 22.7064 11.1579 # O_co2 -1406 470 17 0.6512 3.46297 23.8104 10.9813 # C_co2 -1407 470 18 -0.3256 3.77224 24.9143 10.8048 # O_co2 -1408 471 18 -0.3256 13.449 22.1202 2.21774 # O_co2 -1409 471 17 0.6512 12.688 22.9281 2.55496 # C_co2 -1410 471 18 -0.3256 11.927 23.736 2.89217 # O_co2 -1411 472 18 -0.3256 35.5964 34.138 37.6581 # O_co2 -1412 472 17 0.6512 36.7376 34.0244 37.4844 # C_co2 -1413 472 18 -0.3256 37.8789 33.9107 37.3106 # O_co2 -1414 473 18 -0.3256 22.7218 2.72035 13.8435 # O_co2 -1415 473 17 0.6512 22.0123 1.81063 13.9647 # C_co2 -1416 473 18 -0.3256 21.3029 0.90092 14.0858 # O_co2 -1417 474 18 -0.3256 23.4183 4.42908 6.84999 # O_co2 -1418 474 17 0.6512 22.292 4.28085 6.6153 # C_co2 -1419 474 18 -0.3256 21.1657 4.13261 6.38062 # O_co2 -1420 475 18 -0.3256 31.2395 23.1951 14.9305 # O_co2 -1421 475 17 0.6512 30.1112 23.3562 15.1461 # C_co2 -1422 475 18 -0.3256 28.9828 23.5174 15.3618 # O_co2 -1423 476 18 -0.3256 9.45592 31.0652 16.7193 # O_co2 -1424 476 17 0.6512 9.56489 29.9932 17.1488 # C_co2 -1425 476 18 -0.3256 9.67387 28.9211 17.5783 # O_co2 -1426 477 18 -0.3256 19.303 11.7078 2.64673 # O_co2 -1427 477 17 0.6512 18.6212 10.8121 2.36626 # C_co2 -1428 477 18 -0.3256 17.9394 9.91652 2.08578 # O_co2 -1429 478 18 -0.3256 -0.605107 34.1297 33.9465 # O_co2 -1430 478 17 0.6512 -0.65826 33.004 34.2211 # C_co2 -1431 478 18 -0.3256 -0.711414 31.8782 34.4958 # O_co2 -1432 479 18 -0.3256 35.1198 1.43668 38.0367 # O_co2 -1433 479 17 0.6512 34.1012 1.88524 38.3636 # C_co2 -1434 479 18 -0.3256 33.0826 2.33379 38.6905 # O_co2 -1435 480 18 -0.3256 5.85053 8.0883 30.4311 # O_co2 -1436 480 17 0.6512 6.57188 8.92653 30.0809 # C_co2 -1437 480 18 -0.3256 7.29323 9.76475 29.7308 # O_co2 -1438 481 18 -0.3256 11.973 36.1557 34.3476 # O_co2 -1439 481 17 0.6512 11.1331 36.8817 34.684 # C_co2 -1440 481 18 -0.3256 10.2932 37.6077 35.0203 # O_co2 -1441 482 18 -0.3256 34.817 19.2869 6.87158 # O_co2 -1442 482 17 0.6512 33.7138 19.6451 6.88721 # C_co2 -1443 482 18 -0.3256 32.6106 20.0032 6.90284 # O_co2 -1444 483 18 -0.3256 31.2909 26.9223 23.9818 # O_co2 -1445 483 17 0.6512 30.7145 26.904 24.9883 # C_co2 -1446 483 18 -0.3256 30.1381 26.8856 25.9948 # O_co2 -1447 484 18 -0.3256 14.1953 28.4627 12.6094 # O_co2 -1448 484 17 0.6512 13.5798 28.4792 13.5925 # C_co2 -1449 484 18 -0.3256 12.9643 28.4956 14.5756 # O_co2 -1450 485 18 -0.3256 1.20011 2.19673 14.192 # O_co2 -1451 485 17 0.6512 1.94525 1.71598 13.4441 # C_co2 -1452 485 18 -0.3256 2.69039 1.23523 12.6963 # O_co2 -1453 486 18 -0.3256 34.9112 17.8654 10.3264 # O_co2 -1454 486 17 0.6512 35.3036 16.9978 10.9889 # C_co2 -1455 486 18 -0.3256 35.6961 16.1302 11.6513 # O_co2 -1456 487 18 -0.3256 15.6855 4.10327 19.8719 # O_co2 -1457 487 17 0.6512 16.5088 3.92298 19.0749 # C_co2 -1458 487 18 -0.3256 17.332 3.74269 18.2778 # O_co2 -1459 488 18 -0.3256 23.0281 4.34728 33.5683 # O_co2 -1460 488 17 0.6512 22.3847 4.38812 32.6039 # C_co2 -1461 488 18 -0.3256 21.7413 4.42896 31.6396 # O_co2 -1462 489 18 -0.3256 2.72503 3.75142 38.2073 # O_co2 -1463 489 17 0.6512 2.85891 3.25186 39.2456 # C_co2 -1464 489 18 -0.3256 2.9928 2.75231 40.2839 # O_co2 -1465 490 18 -0.3256 1.29552 12.9976 17.6571 # O_co2 -1466 490 17 0.6512 0.343722 12.8638 17.0077 # C_co2 -1467 490 18 -0.3256 -0.608079 12.73 16.3582 # O_co2 -1468 491 18 -0.3256 29.3356 12.3814 1.17486 # O_co2 -1469 491 17 0.6512 28.3194 11.9952 0.770153 # C_co2 -1470 491 18 -0.3256 27.3031 11.6091 0.365449 # O_co2 -1471 492 18 -0.3256 38.0853 37.8195 11.2607 # O_co2 -1472 492 17 0.6512 39.2261 37.6141 11.3066 # C_co2 -1473 492 18 -0.3256 40.3668 37.4087 11.3525 # O_co2 -1474 493 18 -0.3256 5.31548 21.2138 38.2118 # O_co2 -1475 493 17 0.6512 5.00868 22.3322 38.1858 # C_co2 -1476 493 18 -0.3256 4.70188 23.4506 38.1598 # O_co2 -1477 494 18 -0.3256 19.7968 7.33671 15.7793 # O_co2 -1478 494 17 0.6512 19.4369 6.34607 16.2638 # C_co2 -1479 494 18 -0.3256 19.0771 5.35544 16.7484 # O_co2 -1480 495 18 -0.3256 34.3904 15.4894 34.944 # O_co2 -1481 495 17 0.6512 33.3228 15.0555 34.8116 # C_co2 -1482 495 18 -0.3256 32.2552 14.6217 34.6791 # O_co2 -1483 496 18 -0.3256 16.8304 21.7227 24.8709 # O_co2 -1484 496 17 0.6512 17.8085 22.2502 25.2035 # C_co2 -1485 496 18 -0.3256 18.7866 22.7777 25.5361 # O_co2 -1486 497 18 -0.3256 28.8818 28.6749 23.1309 # O_co2 -1487 497 17 0.6512 29.1032 29.1423 24.1692 # C_co2 -1488 497 18 -0.3256 29.3247 29.6097 25.2075 # O_co2 -1489 498 18 -0.3256 27.7633 8.30402 13.4232 # O_co2 -1490 498 17 0.6512 27.6061 7.86177 12.3624 # C_co2 -1491 498 18 -0.3256 27.4488 7.41952 11.3016 # O_co2 -1492 499 18 -0.3256 24.2638 16.1537 6.21745 # O_co2 -1493 499 17 0.6512 24.2839 14.9941 6.19464 # C_co2 -1494 499 18 -0.3256 24.3041 13.8345 6.17182 # O_co2 -1495 500 18 -0.3256 6.2534 14.9147 17.1426 # O_co2 -1496 500 17 0.6512 5.9143 15.206 18.213 # C_co2 -1497 500 18 -0.3256 5.5752 15.4973 19.2834 # O_co2 -1498 501 18 -0.3256 3.62554 35.7426 38.545 # O_co2 -1499 501 17 0.6512 3.62044 36.8956 38.6722 # C_co2 -1500 501 18 -0.3256 3.61534 38.0486 38.7995 # O_co2 -1501 502 18 -0.3256 12.6474 34.6152 14.1918 # O_co2 -1502 502 17 0.6512 13.7228 35.0494 14.1668 # C_co2 -1503 502 18 -0.3256 14.7981 35.4836 14.1417 # O_co2 -1504 503 18 -0.3256 19.9114 5.82865 25.5464 # O_co2 -1505 503 17 0.6512 19.4748 5.05424 24.8012 # C_co2 -1506 503 18 -0.3256 19.0382 4.27984 24.0561 # O_co2 -1507 504 18 -0.3256 3.99668 8.35947 20.268 # O_co2 -1508 504 17 0.6512 4.3914 7.81829 21.2151 # C_co2 -1509 504 18 -0.3256 4.78613 7.27711 22.1622 # O_co2 -1510 505 18 -0.3256 28.6891 17.2478 35.5402 # O_co2 -1511 505 17 0.6512 29.1309 18.2571 35.9032 # C_co2 -1512 505 18 -0.3256 29.5727 19.2664 36.2661 # O_co2 -1513 506 18 -0.3256 20.4863 0.234674 22.4327 # O_co2 -1514 506 17 0.6512 20.7875 -0.0934501 21.3616 # C_co2 -1515 506 18 -0.3256 21.0886 -0.421574 20.2905 # O_co2 -1516 507 18 -0.3256 30.6013 4.7639 18.5609 # O_co2 -1517 507 17 0.6512 30.8626 4.0781 17.6626 # C_co2 -1518 507 18 -0.3256 31.124 3.39231 16.7642 # O_co2 -1519 508 18 -0.3256 14.7037 19.649 33.1707 # O_co2 -1520 508 17 0.6512 14.5113 19.432 32.0475 # C_co2 -1521 508 18 -0.3256 14.3188 19.215 30.9243 # O_co2 -1522 509 18 -0.3256 34.9683 38.5721 19.0149 # O_co2 -1523 509 17 0.6512 34.044 38.263 19.644 # C_co2 -1524 509 18 -0.3256 33.1197 37.9539 20.273 # O_co2 -1525 510 18 -0.3256 11.054 7.14659 17.172 # O_co2 -1526 510 17 0.6512 10.0028 7.03004 17.6486 # C_co2 -1527 510 18 -0.3256 8.95174 6.91349 18.1253 # O_co2 -1528 511 18 -0.3256 26.0195 32.2475 21.0905 # O_co2 -1529 511 17 0.6512 25.9765 33.1768 21.7834 # C_co2 -1530 511 18 -0.3256 25.9334 34.1061 22.4763 # O_co2 -1531 512 18 -0.3256 11.4357 35.8052 16.8507 # O_co2 -1532 512 17 0.6512 10.6813 35.0914 16.3341 # C_co2 -1533 512 18 -0.3256 9.92691 34.3776 15.8174 # O_co2 -1534 513 18 -0.3256 34.613 18.6132 25.5193 # O_co2 -1535 513 17 0.6512 34.2672 18.3432 26.5932 # C_co2 -1536 513 18 -0.3256 33.9214 18.0732 27.667 # O_co2 -1537 514 18 -0.3256 34.1342 27.8696 5.86372 # O_co2 -1538 514 17 0.6512 35.0512 27.8785 6.57408 # C_co2 -1539 514 18 -0.3256 35.9682 27.8874 7.28444 # O_co2 -1540 515 18 -0.3256 36.1518 24.9935 20.98 # O_co2 -1541 515 17 0.6512 36.0814 24.5336 22.0426 # C_co2 -1542 515 18 -0.3256 36.011 24.0737 23.1053 # O_co2 -1543 516 18 -0.3256 32.7107 23.8752 4.0141 # O_co2 -1544 516 17 0.6512 33.4145 24.5507 3.38641 # C_co2 -1545 516 18 -0.3256 34.1183 25.2262 2.75871 # O_co2 -1546 517 18 -0.3256 3.2784 21.7092 25.7055 # O_co2 -1547 517 17 0.6512 2.6343 22.6664 25.8257 # C_co2 -1548 517 18 -0.3256 1.9902 23.6236 25.9459 # O_co2 -1549 518 18 -0.3256 25.4734 8.46796 24.7293 # O_co2 -1550 518 17 0.6512 24.5138 8.32062 25.3642 # C_co2 -1551 518 18 -0.3256 23.5542 8.17329 25.999 # O_co2 -1552 519 18 -0.3256 19.154 34.3356 23.5878 # O_co2 -1553 519 17 0.6512 19.2517 34.6933 24.6869 # C_co2 -1554 519 18 -0.3256 19.3494 35.051 25.7861 # O_co2 -1555 520 18 -0.3256 32.3848 6.88507 20.7702 # O_co2 -1556 520 17 0.6512 31.6538 7.78487 20.731 # C_co2 -1557 520 18 -0.3256 30.9227 8.68467 20.6919 # O_co2 -1558 521 18 -0.3256 15.1178 34.0732 26.8801 # O_co2 -1559 521 17 0.6512 15.6651 33.5031 26.0309 # C_co2 -1560 521 18 -0.3256 16.2123 32.933 25.1817 # O_co2 -1561 522 18 -0.3256 5.00892 28.2066 19.6593 # O_co2 -1562 522 17 0.6512 4.91615 28.2272 18.5032 # C_co2 -1563 522 18 -0.3256 4.82338 28.2477 17.3471 # O_co2 -1564 523 18 -0.3256 24.1502 33.3719 28.3817 # O_co2 -1565 523 17 0.6512 23.6426 33.8443 27.4518 # C_co2 -1566 523 18 -0.3256 23.135 34.3167 26.5218 # O_co2 -1567 524 18 -0.3256 20.6842 31.4676 24.4794 # O_co2 -1568 524 17 0.6512 19.6568 31.0422 24.8097 # C_co2 -1569 524 18 -0.3256 18.6295 30.6168 25.1401 # O_co2 -1570 525 18 -0.3256 8.64868 3.94386 20.2041 # O_co2 -1571 525 17 0.6512 7.71882 4.62849 20.0935 # C_co2 -1572 525 18 -0.3256 6.78895 5.31312 19.9829 # O_co2 -1573 526 18 -0.3256 30.3812 7.38031 16.4231 # O_co2 -1574 526 17 0.6512 31.3412 7.77255 15.9034 # C_co2 -1575 526 18 -0.3256 32.3012 8.1648 15.3837 # O_co2 -1576 527 18 -0.3256 26.7214 1.37479 27.7016 # O_co2 -1577 527 17 0.6512 27.0798 0.324119 28.0381 # C_co2 -1578 527 18 -0.3256 27.4382 -0.726554 28.3746 # O_co2 -1579 528 18 -0.3256 10.9625 38.3206 9.96804 # O_co2 -1580 528 17 0.6512 10.7437 39.2103 10.6795 # C_co2 -1581 528 18 -0.3256 10.5248 40.1001 11.3909 # O_co2 -1582 529 18 -0.3256 5.46278 1.16656 21.2109 # O_co2 -1583 529 17 0.6512 4.99396 2.06771 21.771 # C_co2 -1584 529 18 -0.3256 4.52513 2.96885 22.3311 # O_co2 -1585 530 18 -0.3256 8.23753 37.0183 0.00211259 # O_co2 -1586 530 17 0.6512 8.52758 37.6487 0.931679 # C_co2 -1587 530 18 -0.3256 8.81763 38.279 1.86124 # O_co2 -1588 531 18 -0.3256 22.7942 21.9347 29.0044 # O_co2 -1589 531 17 0.6512 21.8762 21.4521 29.524 # C_co2 -1590 531 18 -0.3256 20.9582 20.9695 30.0436 # O_co2 -1591 532 18 -0.3256 13.8375 34.4672 10.1786 # O_co2 -1592 532 17 0.6512 13.6566 35.5987 10.3592 # C_co2 -1593 532 18 -0.3256 13.4757 36.7302 10.5397 # O_co2 -1594 533 18 -0.3256 30.5957 30.3114 8.8818 # O_co2 -1595 533 17 0.6512 29.5278 29.9137 8.66528 # C_co2 -1596 533 18 -0.3256 28.4598 29.516 8.44877 # O_co2 -1597 534 18 -0.3256 26.6475 8.26844 -0.0826642 # O_co2 -1598 534 17 0.6512 26.2637 7.17789 -0.177557 # C_co2 -1599 534 18 -0.3256 25.88 6.08734 -0.27245 # O_co2 -1600 535 18 -0.3256 16.5505 10.1254 37.5103 # O_co2 -1601 535 17 0.6512 16.4227 11.2461 37.2394 # C_co2 -1602 535 18 -0.3256 16.2949 12.3667 36.9684 # O_co2 -1603 536 18 -0.3256 34.1174 2.01371 15.681 # O_co2 -1604 536 17 0.6512 35.1012 2.28905 16.2305 # C_co2 -1605 536 18 -0.3256 36.085 2.56439 16.78 # O_co2 -1606 537 18 -0.3256 9.42535 14.1877 2.107 # O_co2 -1607 537 17 0.6512 10.2246 15.0251 2.03282 # C_co2 -1608 537 18 -0.3256 11.0238 15.8626 1.95864 # O_co2 -1609 538 18 -0.3256 23.6059 28.537 12.5616 # O_co2 -1610 538 17 0.6512 23.9259 28.7495 13.6562 # C_co2 -1611 538 18 -0.3256 24.2458 28.962 14.7507 # O_co2 -1612 539 18 -0.3256 25.5833 29.475 9.76031 # O_co2 -1613 539 17 0.6512 25.4603 30.2036 8.86609 # C_co2 -1614 539 18 -0.3256 25.3373 30.9322 7.97186 # O_co2 -1615 540 18 -0.3256 10.667 11.0843 35.3178 # O_co2 -1616 540 17 0.6512 10.6939 12.1786 35.7015 # C_co2 -1617 540 18 -0.3256 10.7209 13.273 36.0853 # O_co2 -1618 541 18 -0.3256 1.3203 19.7236 3.77877 # O_co2 -1619 541 17 0.6512 1.81074 20.7711 3.86756 # C_co2 -1620 541 18 -0.3256 2.30118 21.8186 3.95634 # O_co2 -1621 542 18 -0.3256 28.2372 6.85054 36.2689 # O_co2 -1622 542 17 0.6512 28.9871 7.73468 36.2294 # C_co2 -1623 542 18 -0.3256 29.737 8.61881 36.1899 # O_co2 -1624 543 18 -0.3256 0.0877012 36.4046 1.02306 # O_co2 -1625 543 17 0.6512 0.111614 37.5635 1.06622 # C_co2 -1626 543 18 -0.3256 0.135526 38.7225 1.10938 # O_co2 -1627 544 18 -0.3256 30.4204 34.1805 23.6669 # O_co2 -1628 544 17 0.6512 30.8516 33.1652 24.0258 # C_co2 -1629 544 18 -0.3256 31.2828 32.1499 24.3848 # O_co2 -1630 545 18 -0.3256 12.2826 6.52412 4.36899 # O_co2 -1631 545 17 0.6512 11.5501 7.09328 3.6725 # C_co2 -1632 545 18 -0.3256 10.8176 7.66244 2.976 # O_co2 -1633 546 18 -0.3256 1.19549 27.2528 21.7256 # O_co2 -1634 546 17 0.6512 0.948924 26.1472 21.9752 # C_co2 -1635 546 18 -0.3256 0.702357 25.0415 22.2247 # O_co2 -1636 547 18 -0.3256 12.402 20.2254 14.1828 # O_co2 -1637 547 17 0.6512 12.2586 21.3765 14.1898 # C_co2 -1638 547 18 -0.3256 12.1151 22.5276 14.1968 # O_co2 -1639 548 18 -0.3256 32.9317 15.602 11.8111 # O_co2 -1640 548 17 0.6512 33.0451 16.6017 12.3884 # C_co2 -1641 548 18 -0.3256 33.1586 17.6014 12.9658 # O_co2 -1642 549 18 -0.3256 4.78311 0.0103174 35.9881 # O_co2 -1643 549 17 0.6512 5.45373 -0.421928 35.146 # C_co2 -1644 549 18 -0.3256 6.12434 -0.854174 34.304 # O_co2 -1645 550 18 -0.3256 7.06671 30.7421 36.1113 # O_co2 -1646 550 17 0.6512 7.08612 30.8928 34.9613 # C_co2 -1647 550 18 -0.3256 7.10553 31.0434 33.8113 # O_co2 -1648 551 18 -0.3256 2.00026 19.7029 18.2098 # O_co2 -1649 551 17 0.6512 2.03611 19.0821 19.189 # C_co2 -1650 551 18 -0.3256 2.07196 18.4612 20.1682 # O_co2 -1651 552 18 -0.3256 33.8752 33.1425 25.8835 # O_co2 -1652 552 17 0.6512 33.3724 32.6432 26.8019 # C_co2 -1653 552 18 -0.3256 32.8695 32.1439 27.7203 # O_co2 -1654 553 18 -0.3256 15.5028 34.8727 22.3492 # O_co2 -1655 553 17 0.6512 15.0317 33.822 22.4895 # C_co2 -1656 553 18 -0.3256 14.5606 32.7713 22.6298 # O_co2 -1657 554 18 -0.3256 35.2265 27.8508 24.2158 # O_co2 -1658 554 17 0.6512 36.3574 27.5954 24.2515 # C_co2 -1659 554 18 -0.3256 37.4884 27.3399 24.2872 # O_co2 -1660 555 18 -0.3256 30.4529 21.4591 10.1347 # O_co2 -1661 555 17 0.6512 29.524 21.6898 9.47936 # C_co2 -1662 555 18 -0.3256 28.5951 21.9205 8.82402 # O_co2 -1663 556 18 -0.3256 35.2145 5.15883 38.6081 # O_co2 -1664 556 17 0.6512 35.0592 5.29904 37.4672 # C_co2 -1665 556 18 -0.3256 34.9038 5.43926 36.3262 # O_co2 -1666 557 18 -0.3256 5.77628 2.66117 1.92402 # O_co2 -1667 557 17 0.6512 6.64631 2.84959 2.66775 # C_co2 -1668 557 18 -0.3256 7.51635 3.03801 3.41148 # O_co2 -1669 558 18 -0.3256 23.7985 35.0929 11.186 # O_co2 -1670 558 17 0.6512 23.8571 36.2001 10.8451 # C_co2 -1671 558 18 -0.3256 23.9158 37.3074 10.5043 # O_co2 -1672 559 18 -0.3256 12.3826 4.08154 33.2507 # O_co2 -1673 559 17 0.6512 12.5209 3.55104 32.2284 # C_co2 -1674 559 18 -0.3256 12.6591 3.02054 31.2062 # O_co2 -1675 560 18 -0.3256 17.7958 33.9036 33.5915 # O_co2 -1676 560 17 0.6512 16.7721 34.3571 33.288 # C_co2 -1677 560 18 -0.3256 15.7484 34.8106 32.9846 # O_co2 -1678 561 18 -0.3256 7.86194 10.4198 8.66962 # O_co2 -1679 561 17 0.6512 8.58022 10.1758 9.54719 # C_co2 -1680 561 18 -0.3256 9.2985 9.93176 10.4248 # O_co2 -1681 562 18 -0.3256 18.8796 8.74481 25.8252 # O_co2 -1682 562 17 0.6512 17.852 9.09889 26.2304 # C_co2 -1683 562 18 -0.3256 16.8244 9.45297 26.6357 # O_co2 -1684 563 18 -0.3256 26.2361 27.0095 17.2872 # O_co2 -1685 563 17 0.6512 26.38 26.5361 16.238 # C_co2 -1686 563 18 -0.3256 26.5239 26.0626 15.1888 # O_co2 -1687 564 18 -0.3256 36.6597 23.5383 3.7964 # O_co2 -1688 564 17 0.6512 36.272 22.8243 4.6244 # C_co2 -1689 564 18 -0.3256 35.8843 22.1104 5.4524 # O_co2 -1690 565 18 -0.3256 38.4485 26.8055 11.285 # O_co2 -1691 565 17 0.6512 39.1706 26.2951 10.5342 # C_co2 -1692 565 18 -0.3256 39.8928 25.7847 9.78347 # O_co2 -1693 566 18 -0.3256 33.9702 32.9062 34.979 # O_co2 -1694 566 17 0.6512 34.5777 33.8188 34.6001 # C_co2 -1695 566 18 -0.3256 35.1853 34.7315 34.2212 # O_co2 -1696 567 18 -0.3256 36.0662 10.7956 18.5937 # O_co2 -1697 567 17 0.6512 35.2926 10.984 17.7501 # C_co2 -1698 567 18 -0.3256 34.5189 11.1723 16.9065 # O_co2 -1699 568 18 -0.3256 24.3361 29.5332 21.705 # O_co2 -1700 568 17 0.6512 23.3777 29.6602 21.0641 # C_co2 -1701 568 18 -0.3256 22.4192 29.7871 20.4231 # O_co2 -1702 569 18 -0.3256 22.5726 2.80471 25.4605 # O_co2 -1703 569 17 0.6512 22.4657 2.90914 24.3102 # C_co2 -1704 569 18 -0.3256 22.3588 3.01356 23.1598 # O_co2 -1705 570 18 -0.3256 34.3474 37.8591 35.6582 # O_co2 -1706 570 17 0.6512 33.4318 37.9552 34.9524 # C_co2 -1707 570 18 -0.3256 32.5163 38.0513 34.2466 # O_co2 -1708 571 18 -0.3256 25.5893 2.24937 30.1874 # O_co2 -1709 571 17 0.6512 24.5429 2.58531 29.8162 # C_co2 -1710 571 18 -0.3256 23.4965 2.92126 29.445 # O_co2 -1711 572 18 -0.3256 36.9319 31.4383 4.94696 # O_co2 -1712 572 17 0.6512 36.8094 31.1185 6.05524 # C_co2 -1713 572 18 -0.3256 36.6869 30.7986 7.16352 # O_co2 -1714 573 18 -0.3256 1.82614 16.6703 12.2634 # O_co2 -1715 573 17 0.6512 1.612 17.7291 12.6861 # C_co2 -1716 573 18 -0.3256 1.39786 18.788 13.1087 # O_co2 -1717 574 18 -0.3256 12.7847 1.74917 16.8703 # O_co2 -1718 574 17 0.6512 12.2514 2.64606 16.3635 # C_co2 -1719 574 18 -0.3256 11.7181 3.54295 15.8567 # O_co2 -1720 575 18 -0.3256 14.9451 28.8976 30.2394 # O_co2 -1721 575 17 0.6512 15.5165 27.942 30.565 # C_co2 -1722 575 18 -0.3256 16.0878 26.9864 30.8905 # O_co2 -1723 576 18 -0.3256 9.8523 38.5003 14.6161 # O_co2 -1724 576 17 0.6512 9.91793 38.8903 15.7066 # C_co2 -1725 576 18 -0.3256 9.98356 39.2804 16.7971 # O_co2 -1726 577 18 -0.3256 22.4483 2.67549 10.9224 # O_co2 -1727 577 17 0.6512 21.8009 1.7135 10.9559 # C_co2 -1728 577 18 -0.3256 21.1536 0.751515 10.9893 # O_co2 -1729 578 18 -0.3256 36.9661 29.0114 36.9529 # O_co2 -1730 578 17 0.6512 37.853 28.9394 37.6972 # C_co2 -1731 578 18 -0.3256 38.7398 28.8674 38.4414 # O_co2 -1732 579 18 -0.3256 33.0933 25.4768 33.7277 # O_co2 -1733 579 17 0.6512 32.1624 26.1586 33.8472 # C_co2 -1734 579 18 -0.3256 31.2316 26.8404 33.9667 # O_co2 -1735 580 18 -0.3256 36.2768 6.81209 17.5728 # O_co2 -1736 580 17 0.6512 35.3021 6.18801 17.6512 # C_co2 -1737 580 18 -0.3256 34.3274 5.56392 17.7297 # O_co2 -1738 581 18 -0.3256 19.3219 3.02695 0.634599 # O_co2 -1739 581 17 0.6512 20.4026 3.36878 0.881207 # C_co2 -1740 581 18 -0.3256 21.4834 3.71061 1.12781 # O_co2 -1741 582 18 -0.3256 34.9889 22.5505 10.4437 # O_co2 -1742 582 17 0.6512 35.0233 21.9464 11.4334 # C_co2 -1743 582 18 -0.3256 35.0577 21.3424 12.4231 # O_co2 -1744 583 18 -0.3256 8.73184 34.1916 19.6794 # O_co2 -1745 583 17 0.6512 8.25481 35.1442 20.1385 # C_co2 -1746 583 18 -0.3256 7.77778 36.0967 20.5976 # O_co2 -1747 584 18 -0.3256 8.28478 34.4967 7.43219 # O_co2 -1748 584 17 0.6512 8.90595 35.3068 6.88132 # C_co2 -1749 584 18 -0.3256 9.52712 36.1169 6.33044 # O_co2 -1750 585 18 -0.3256 2.18854 18.0745 35.3176 # O_co2 -1751 585 17 0.6512 1.94398 17.8576 34.2046 # C_co2 -1752 585 18 -0.3256 1.69942 17.6406 33.0916 # O_co2 -1753 586 18 -0.3256 34.9364 6.39308 29.7128 # O_co2 -1754 586 17 0.6512 35.891 5.8637 30.1053 # C_co2 -1755 586 18 -0.3256 36.8456 5.33432 30.4978 # O_co2 -1756 587 18 -0.3256 17.0466 38.0205 32.1882 # O_co2 -1757 587 17 0.6512 17.9327 37.7219 32.8746 # C_co2 -1758 587 18 -0.3256 18.8188 37.4232 33.5611 # O_co2 -1759 588 18 -0.3256 5.45683 7.16046 17.5998 # O_co2 -1760 588 17 0.6512 4.3702 6.83866 17.8473 # C_co2 -1761 588 18 -0.3256 3.28357 6.51685 18.0948 # O_co2 -1762 589 18 -0.3256 38.2444 9.32352 8.76501 # O_co2 -1763 589 17 0.6512 39.2714 9.85266 8.86852 # C_co2 -1764 589 18 -0.3256 40.2985 10.3818 8.97202 # O_co2 -1765 590 18 -0.3256 32.1598 20.5185 24.4843 # O_co2 -1766 590 17 0.6512 32.282 21.1142 23.4965 # C_co2 -1767 590 18 -0.3256 32.4043 21.7099 22.5087 # O_co2 -1768 591 18 -0.3256 8.65629 12.8034 28.8626 # O_co2 -1769 591 17 0.6512 9.17725 12.8682 27.8282 # C_co2 -1770 591 18 -0.3256 9.69821 12.9331 26.7938 # O_co2 -1771 592 18 -0.3256 18.925 31.8073 35.5316 # O_co2 -1772 592 17 0.6512 18.8894 30.9463 36.3082 # C_co2 -1773 592 18 -0.3256 18.8537 30.0853 37.0848 # O_co2 -1774 593 18 -0.3256 22.9831 0.19382 34.4513 # O_co2 -1775 593 17 0.6512 23.9928 0.753512 34.3385 # C_co2 -1776 593 18 -0.3256 25.0026 1.3132 34.2258 # O_co2 -1777 594 18 -0.3256 4.4019 5.70971 32.802 # O_co2 -1778 594 17 0.6512 5.25813 5.38481 32.09 # C_co2 -1779 594 18 -0.3256 6.11436 5.05991 31.378 # O_co2 -1780 595 18 -0.3256 38.291 0.77695 21.3363 # O_co2 -1781 595 17 0.6512 38.201 1.7998 20.7966 # C_co2 -1782 595 18 -0.3256 38.111 2.82266 20.2569 # O_co2 -1783 596 18 -0.3256 34.6498 30.5424 29.2921 # O_co2 -1784 596 17 0.6512 35.2185 31.4999 29.6166 # C_co2 -1785 596 18 -0.3256 35.7872 32.4574 29.9412 # O_co2 -1786 597 18 -0.3256 22.8945 28.5318 29.3946 # O_co2 -1787 597 17 0.6512 23.7822 27.7933 29.2838 # C_co2 -1788 597 18 -0.3256 24.6698 27.0547 29.1729 # O_co2 -1789 598 18 -0.3256 7.61467 8.39056 22.1643 # O_co2 -1790 598 17 0.6512 8.42649 7.56199 22.1591 # C_co2 -1791 598 18 -0.3256 9.23831 6.73342 22.1539 # O_co2 -1792 599 18 -0.3256 11.2176 10.6436 22.2222 # O_co2 -1793 599 17 0.6512 10.9164 10.7917 21.1118 # C_co2 -1794 599 18 -0.3256 10.6151 10.9398 20.0015 # O_co2 -1795 600 18 -0.3256 29.3753 0.0928533 11.7316 # O_co2 -1796 600 17 0.6512 30.5007 0.373942 11.7233 # C_co2 -1797 600 18 -0.3256 31.6261 0.655032 11.715 # O_co2 -1798 601 18 -0.3256 26.1154 16.9639 12.4084 # O_co2 -1799 601 17 0.6512 26.8283 16.2127 11.8858 # C_co2 -1800 601 18 -0.3256 27.5412 15.4616 11.3631 # O_co2 -1801 602 18 -0.3256 29.3836 8.62631 25.3543 # O_co2 -1802 602 17 0.6512 28.8132 8.01862 24.5475 # C_co2 -1803 602 18 -0.3256 28.2428 7.41092 23.7407 # O_co2 diff --git a/Examples/NVT-Gibbs/Movies/System_1/result.data b/Examples/NVT-Gibbs/Movies/System_1/result.data deleted file mode 100644 index cf257b6..0000000 --- a/Examples/NVT-Gibbs/Movies/System_1/result.data +++ /dev/null @@ -1,1858 +0,0 @@ -# LAMMPS data file written by WriteLammpsdata function in RASPA(written by Zhao Li) -1797 atoms -0 bonds -0 angles -0 dihedrals -0 impropers -0 38.3703 xlo xhi -0 38.3703 ylo yhi -0 38.3703 zlo zhi -2.34951e-15 2.34951e-15 2.34951e-15 xy xz yz - -18 atom types -0 bond types -0 angle types -0 dihedral types -0 improper types - -Masses - -1 0 # C -2 0 # H -3 0 # N -4 0 # P -5 0 # Ni -6 0 # Ht -7 0 # OT -8 0 # Op -9 0 # Ow -10 0 # Hw -11 0 # Lw -12 0 # Zr -13 0 # Cl -14 0 # O -15 0 # Si -16 0 # CH4 -17 0 # C_co2 -18 0 # O_co2 - -Pair Coeffs - -1 0.104809 3.43 # C -2 0.0439235 2.57 # H -3 0.0688809 3.26 # N -4 0.304449 3.69 # P -5 0.0149784 2.52 # Ni -6 0 0 # Ht -7 0.184502 3.02 # OT -8 0.154744 3.154 # Op -9 0.154744 3.154 # Ow -10 0 0 # Hw -11 0 0 # Lw -12 0.0688851 2.78317 # Zr -13 0.0998719 4.3 # Cl -14 0.105147 3.3 # O -15 0.0436457 2.3 # Si -16 0.314448 3.72 # CH4 -17 0.059384 2.745 # C_co2 -18 0.169962 3.017 # O_co2 - -Atoms - -1 2 18 -0.3256 17.2628 29.3881 33.6145 # O_co2 -2 2 17 0.6512 16.2269 29.8291 33.8939 # C_co2 -3 2 18 -0.3256 15.191 30.27 34.1733 # O_co2 -4 3 18 -0.3256 34.9956 22.1302 28.989 # O_co2 -5 3 17 0.6512 33.9426 21.6886 28.7849 # C_co2 -6 3 18 -0.3256 32.8895 21.2471 28.5809 # O_co2 -7 4 18 -0.3256 29.1711 16.0386 5.65732 # O_co2 -8 4 17 0.6512 28.0602 16.2416 5.39206 # C_co2 -9 4 18 -0.3256 26.9493 16.4446 5.1268 # O_co2 -10 5 18 -0.3256 19.3781 2.78897 35.2546 # O_co2 -11 5 17 0.6512 19.4106 3.94524 35.1676 # C_co2 -12 5 18 -0.3256 19.4431 5.10151 35.0805 # O_co2 -13 6 18 -0.3256 8.482 2.78674 38.253 # O_co2 -14 6 17 0.6512 7.40507 2.83568 38.6813 # C_co2 -15 6 18 -0.3256 6.32815 2.88462 39.1096 # O_co2 -16 7 18 -0.3256 36.5426 26.5893 5.34609 # O_co2 -17 7 17 0.6512 36.5707 27.1262 4.31819 # C_co2 -18 7 18 -0.3256 36.5988 27.6631 3.29029 # O_co2 -19 8 18 -0.3256 32.4967 36.3751 20.1843 # O_co2 -20 8 17 0.6512 33.5088 36.0277 20.6323 # C_co2 -21 8 18 -0.3256 34.5208 35.6804 21.0803 # O_co2 -22 9 18 -0.3256 0.488068 10.0783 11.5342 # O_co2 -23 9 17 0.6512 1.36964 10.6373 12.0401 # C_co2 -24 9 18 -0.3256 2.25121 11.1964 12.5459 # O_co2 -25 10 18 -0.3256 24.7009 6.81238 11.158 # O_co2 -26 10 17 0.6512 25.0397 6.82693 12.2674 # C_co2 -27 10 18 -0.3256 25.3785 6.84147 13.3767 # O_co2 -28 11 18 -0.3256 25.9842 3.47915 13.9138 # O_co2 -29 11 17 0.6512 26.3044 3.68939 12.8189 # C_co2 -30 11 18 -0.3256 26.6246 3.89963 11.724 # O_co2 -31 12 18 -0.3256 14.0097 33.857 1.13928 # O_co2 -32 12 17 0.6512 14.6167 34.0604 2.10662 # C_co2 -33 12 18 -0.3256 15.2237 34.2639 3.07396 # O_co2 -34 13 18 -0.3256 21.6084 7.88951 12.1993 # O_co2 -35 13 17 0.6512 20.9946 7.34759 11.3776 # C_co2 -36 13 18 -0.3256 20.3808 6.80567 10.5559 # O_co2 -37 14 18 -0.3256 15.3554 7.16692 32.4891 # O_co2 -38 14 17 0.6512 15.5945 7.14169 31.3543 # C_co2 -39 14 18 -0.3256 15.8335 7.11647 30.2194 # O_co2 -40 15 18 -0.3256 31.2585 25.5417 0.765857 # O_co2 -41 15 17 0.6512 30.6077 26.4426 0.433666 # C_co2 -42 15 18 -0.3256 29.9569 27.3436 0.101476 # O_co2 -43 16 18 -0.3256 29.0267 16.7201 14.3183 # O_co2 -44 16 17 0.6512 28.5067 17.1304 13.366 # C_co2 -45 16 18 -0.3256 27.9867 17.5407 12.4138 # O_co2 -46 17 18 -0.3256 10.2113 0.869903 17.3688 # O_co2 -47 17 17 0.6512 11.344 1.11825 17.3981 # C_co2 -48 17 18 -0.3256 12.4768 1.36659 17.4274 # O_co2 -49 18 18 -0.3256 23.6959 38.1543 14.5624 # O_co2 -50 18 17 0.6512 23.943 38.415 15.6654 # C_co2 -51 18 18 -0.3256 24.1901 38.6758 16.7684 # O_co2 -52 19 18 -0.3256 25.0233 31.8674 17.619 # O_co2 -53 19 17 0.6512 25.642 30.8932 17.5018 # C_co2 -54 19 18 -0.3256 26.2606 29.919 17.3846 # O_co2 -55 20 18 -0.3256 16.9958 19.6614 2.0765 # O_co2 -56 20 17 0.6512 16.6907 20.1628 1.07593 # C_co2 -57 20 18 -0.3256 16.3856 20.6642 0.0753663 # O_co2 -58 21 18 -0.3256 19.3573 0.437264 0.931592 # O_co2 -59 21 17 0.6512 18.3208 0.0263035 0.611551 # C_co2 -60 21 18 -0.3256 17.2843 -0.384657 0.29151 # O_co2 -61 22 18 -0.3256 23.0118 36.0599 33.7479 # O_co2 -62 22 17 0.6512 22.8549 35.4948 34.7487 # C_co2 -63 22 18 -0.3256 22.6981 34.9297 35.7495 # O_co2 -64 23 18 -0.3256 12.4032 28.2118 22.7955 # O_co2 -65 23 17 0.6512 12.8651 28.2291 23.8595 # C_co2 -66 23 18 -0.3256 13.327 28.2464 24.9234 # O_co2 -67 24 18 -0.3256 21.8311 32.8198 9.11177 # O_co2 -68 24 17 0.6512 22.6658 33.5274 9.49683 # C_co2 -69 24 18 -0.3256 23.5004 34.235 9.88188 # O_co2 -70 25 18 -0.3256 0.665825 23.7455 5.25945 # O_co2 -71 25 17 0.6512 1.30349 22.7865 5.39845 # C_co2 -72 25 18 -0.3256 1.94116 21.8275 5.53745 # O_co2 -73 26 18 -0.3256 36.7212 37.353 9.81698 # O_co2 -74 26 17 0.6512 37.0402 37.7915 10.8425 # C_co2 -75 26 18 -0.3256 37.3591 38.23 11.8679 # O_co2 -76 27 18 -0.3256 31.1369 34.3906 14.3385 # O_co2 -77 27 17 0.6512 30.0821 34.831 14.1412 # C_co2 -78 27 18 -0.3256 29.0272 35.2715 13.9439 # O_co2 -79 28 18 -0.3256 19.1258 11.2451 20.9829 # O_co2 -80 28 17 0.6512 19.3827 11.2588 19.8518 # C_co2 -81 28 18 -0.3256 19.6395 11.2725 18.7206 # O_co2 -82 29 18 -0.3256 7.38275 6.60282 23.6892 # O_co2 -83 29 17 0.6512 7.08382 7.71472 23.548 # C_co2 -84 29 18 -0.3256 6.78489 8.82662 23.4069 # O_co2 -85 30 18 -0.3256 28.9001 28.8247 20.3626 # O_co2 -86 30 17 0.6512 27.99 29.3664 20.8357 # C_co2 -87 30 18 -0.3256 27.0799 29.9081 21.3088 # O_co2 -88 31 18 -0.3256 0.955574 32.0234 4.62868 # O_co2 -89 31 17 0.6512 1.35022 32.9022 5.27478 # C_co2 -90 31 18 -0.3256 1.74488 33.7811 5.92088 # O_co2 -91 32 18 -0.3256 36.0205 27.4443 30.2616 # O_co2 -92 32 17 0.6512 37.0615 27.06 29.9236 # C_co2 -93 32 18 -0.3256 38.1025 26.6758 29.5856 # O_co2 -94 33 18 -0.3256 33.6055 30.4277 37.4899 # O_co2 -95 33 17 0.6512 33.8451 30.3176 36.3603 # C_co2 -96 33 18 -0.3256 34.0847 30.2074 35.2307 # O_co2 -97 34 18 -0.3256 14.7563 35.39 30.0983 # O_co2 -98 34 17 0.6512 15.8794 35.1118 30.0155 # C_co2 -99 34 18 -0.3256 17.0025 34.8336 29.9327 # O_co2 -100 35 18 -0.3256 24.6912 27.9577 19.8287 # O_co2 -101 35 17 0.6512 24.0538 27.0305 19.5465 # C_co2 -102 35 18 -0.3256 23.4164 26.1033 19.2643 # O_co2 -103 36 18 -0.3256 32.8878 9.0563 4.26353 # O_co2 -104 36 17 0.6512 33.6275 8.65959 5.06417 # C_co2 -105 36 18 -0.3256 34.3672 8.26288 5.86481 # O_co2 -106 37 18 -0.3256 25.4793 35.222 12.8733 # O_co2 -107 37 17 0.6512 24.3432 34.9923 12.9203 # C_co2 -108 37 18 -0.3256 23.2072 34.7627 12.9674 # O_co2 -109 38 18 -0.3256 24.1677 36.673 24.9339 # O_co2 -110 38 17 0.6512 23.4284 37.4944 25.2864 # C_co2 -111 38 18 -0.3256 22.6891 38.3159 25.6389 # O_co2 -112 39 18 -0.3256 14.942 8.22002 6.14701 # O_co2 -113 39 17 0.6512 16.0426 8.15782 6.50816 # C_co2 -114 39 18 -0.3256 17.1432 8.09561 6.86931 # O_co2 -115 40 18 -0.3256 4.01548 26.2365 35.7469 # O_co2 -116 40 17 0.6512 3.03748 25.6177 35.6676 # C_co2 -117 40 18 -0.3256 2.05949 24.999 35.5883 # O_co2 -118 41 18 -0.3256 33.5106 34.8901 12.3418 # O_co2 -119 41 17 0.6512 34.6693 34.8865 12.2874 # C_co2 -120 41 18 -0.3256 35.828 34.8829 12.2331 # O_co2 -121 42 18 -0.3256 26.2918 17.5506 23.2025 # O_co2 -122 42 17 0.6512 27.3406 17.1226 22.9529 # C_co2 -123 42 18 -0.3256 28.3895 16.6946 22.7033 # O_co2 -124 43 18 -0.3256 20.0004 18.7268 23.1302 # O_co2 -125 43 17 0.6512 19.3322 17.7994 22.9328 # C_co2 -126 43 18 -0.3256 18.6639 16.872 22.7354 # O_co2 -127 44 18 -0.3256 17.731 26.9127 36.7325 # O_co2 -128 44 17 0.6512 17.3614 26.3279 37.6636 # C_co2 -129 44 18 -0.3256 16.9917 25.743 38.5947 # O_co2 -130 45 18 -0.3256 10.981 12.4631 9.62937 # O_co2 -131 45 17 0.6512 10.6693 11.8666 8.68456 # C_co2 -132 45 18 -0.3256 10.3577 11.2701 7.73976 # O_co2 -133 46 18 -0.3256 13.3863 26.8079 4.59756 # O_co2 -134 46 17 0.6512 14.2896 27.1119 5.2589 # C_co2 -135 46 18 -0.3256 15.1928 27.4159 5.92025 # O_co2 -136 47 18 -0.3256 7.13268 33.2515 1.17232 # O_co2 -137 47 17 0.6512 8.14275 33.8213 1.198 # C_co2 -138 47 18 -0.3256 9.15282 34.3911 1.22368 # O_co2 -139 48 18 -0.3256 3.23814 15.6692 18.9563 # O_co2 -140 48 17 0.6512 3.62986 14.62 18.6539 # C_co2 -141 48 18 -0.3256 4.02157 13.5709 18.3516 # O_co2 -142 49 18 -0.3256 21.8023 34.9814 16.0669 # O_co2 -143 49 17 0.6512 21.5474 33.9161 15.6852 # C_co2 -144 49 18 -0.3256 21.2924 32.8507 15.3036 # O_co2 -145 50 18 -0.3256 0.736277 1.72271 9.05137 # O_co2 -146 50 17 0.6512 0.814204 0.891203 8.24631 # C_co2 -147 50 18 -0.3256 0.892131 0.0596972 7.44124 # O_co2 -148 51 18 -0.3256 30.5359 33.3368 19.2067 # O_co2 -149 51 17 0.6512 31.598 33.473 18.7606 # C_co2 -150 51 18 -0.3256 32.6601 33.6091 18.3145 # O_co2 -151 52 18 -0.3256 5.45619 5.16288 11.6573 # O_co2 -152 52 17 0.6512 5.59898 4.10803 12.1183 # C_co2 -153 52 18 -0.3256 5.74177 3.05319 12.5793 # O_co2 -154 53 18 -0.3256 21.4061 7.95078 21.9629 # O_co2 -155 53 17 0.6512 20.3406 7.50447 21.8568 # C_co2 -156 53 18 -0.3256 19.2752 7.05817 21.7507 # O_co2 -157 54 18 -0.3256 0.623161 15.7407 1.242 # O_co2 -158 54 17 0.6512 1.14608 16.0188 0.24458 # C_co2 -159 54 18 -0.3256 1.66901 16.2968 -0.75284 # O_co2 -160 55 18 -0.3256 32.4078 14.2106 11.7456 # O_co2 -161 55 17 0.6512 32.3007 14.8916 12.6786 # C_co2 -162 55 18 -0.3256 32.1936 15.5725 13.6115 # O_co2 -163 56 18 -0.3256 15.3509 11.8607 36.2455 # O_co2 -164 56 17 0.6512 15.5834 12.9882 36.1027 # C_co2 -165 56 18 -0.3256 15.8159 14.1156 35.9599 # O_co2 -166 57 18 -0.3256 7.55871 16.1549 16.4828 # O_co2 -167 57 17 0.6512 6.90991 16.8658 17.1303 # C_co2 -168 57 18 -0.3256 6.26111 17.5768 17.7777 # O_co2 -169 58 18 -0.3256 16.8076 17.0779 8.56722 # O_co2 -170 58 17 0.6512 17.3879 16.8518 7.58861 # C_co2 -171 58 18 -0.3256 17.9682 16.6257 6.60999 # O_co2 -172 59 18 -0.3256 35.5193 22.741 9.33566 # O_co2 -173 59 17 0.6512 36.4788 22.9351 9.95806 # C_co2 -174 59 18 -0.3256 37.4382 23.1292 10.5805 # O_co2 -175 60 18 -0.3256 37.2331 20.9568 6.22148 # O_co2 -176 60 17 0.6512 37.5007 20.6916 7.31857 # C_co2 -177 60 18 -0.3256 37.7684 20.4263 8.41566 # O_co2 -178 61 18 -0.3256 2.51553 28.1146 3.03179 # O_co2 -179 61 17 0.6512 1.74085 28.8372 2.55919 # C_co2 -180 61 18 -0.3256 0.966166 29.5598 2.08658 # O_co2 -181 62 18 -0.3256 12.2564 7.40043 27.6137 # O_co2 -182 62 17 0.6512 12.7309 6.75896 28.4557 # C_co2 -183 62 18 -0.3256 13.2054 6.11749 29.2977 # O_co2 -184 63 18 -0.3256 33.0644 13.3315 1.19804 # O_co2 -185 63 17 0.6512 32.4411 13.2183 2.16983 # C_co2 -186 63 18 -0.3256 31.8179 13.1052 3.14161 # O_co2 -187 64 18 -0.3256 35.1413 16.6851 25.7725 # O_co2 -188 64 17 0.6512 34.4529 16.1357 26.5273 # C_co2 -189 64 18 -0.3256 33.7645 15.5863 27.2822 # O_co2 -190 65 18 -0.3256 16.3345 3.13529 24.1808 # O_co2 -191 65 17 0.6512 16.4645 4.25915 23.9245 # C_co2 -192 65 18 -0.3256 16.5944 5.38301 23.6683 # O_co2 -193 66 18 -0.3256 6.44305 23.086 37.2873 # O_co2 -194 66 17 0.6512 6.8974 23.7583 36.4583 # C_co2 -195 66 18 -0.3256 7.35175 24.4305 35.6294 # O_co2 -196 67 18 -0.3256 3.86854 20.157 21.2113 # O_co2 -197 67 17 0.6512 3.83618 20.3411 22.3561 # C_co2 -198 67 18 -0.3256 3.80383 20.5252 23.501 # O_co2 -199 68 18 -0.3256 20.9649 3.05942 30.6101 # O_co2 -200 68 17 0.6512 21.2084 3.5791 29.602 # C_co2 -201 68 18 -0.3256 21.4519 4.09878 28.5939 # O_co2 -202 69 18 -0.3256 2.78247 16.2015 4.13192 # O_co2 -203 69 17 0.6512 2.29072 17.0823 3.55927 # C_co2 -204 69 18 -0.3256 1.79897 17.9632 2.98662 # O_co2 -205 70 18 -0.3256 31.4217 27.8931 25.9913 # O_co2 -206 70 17 0.6512 30.4515 28.3956 25.6016 # C_co2 -207 70 18 -0.3256 29.4813 28.898 25.212 # O_co2 -208 71 18 -0.3256 0.156291 21.171 35.0283 # O_co2 -209 71 17 0.6512 1.12018 21.3659 34.413 # C_co2 -210 71 18 -0.3256 2.08407 21.5608 33.7978 # O_co2 -211 72 18 -0.3256 37.7689 15.2824 6.46372 # O_co2 -212 72 17 0.6512 38.6029 14.5536 6.11898 # C_co2 -213 72 18 -0.3256 39.4368 13.8248 5.77424 # O_co2 -214 73 18 -0.3256 26.7321 14.3402 13.3482 # O_co2 -215 73 17 0.6512 27.8041 14.2695 12.9108 # C_co2 -216 73 18 -0.3256 28.8761 14.1987 12.4733 # O_co2 -217 74 18 -0.3256 23.0642 12.1045 8.02406 # O_co2 -218 74 17 0.6512 22.2902 12.1222 7.16022 # C_co2 -219 74 18 -0.3256 21.5162 12.1399 6.29637 # O_co2 -220 75 18 -0.3256 1.5102 17.9127 22.7006 # O_co2 -221 75 17 0.6512 1.00502 17.6971 21.6789 # C_co2 -222 75 18 -0.3256 0.499849 17.4816 20.6571 # O_co2 -223 76 18 -0.3256 5.78732 21.1914 12.3702 # O_co2 -224 76 17 0.6512 5.29961 20.6455 11.4703 # C_co2 -225 76 18 -0.3256 4.81189 20.0996 10.5705 # O_co2 -226 77 18 -0.3256 24.6142 18.7577 13.2409 # O_co2 -227 77 17 0.6512 24.3809 17.8943 12.5023 # C_co2 -228 77 18 -0.3256 24.1476 17.0308 11.7636 # O_co2 -229 78 18 -0.3256 14.3488 11.3906 6.24151 # O_co2 -230 78 17 0.6512 14.6772 12.4941 6.38267 # C_co2 -231 78 18 -0.3256 15.0056 13.5976 6.52384 # O_co2 -232 79 18 -0.3256 5.50121 33.604 18.5104 # O_co2 -233 79 17 0.6512 6.18961 34.2661 19.1687 # C_co2 -234 79 18 -0.3256 6.87801 34.9282 19.827 # O_co2 -235 80 18 -0.3256 16.8356 11.9328 16.093 # O_co2 -236 80 17 0.6512 17.2317 11.5107 15.0878 # C_co2 -237 80 18 -0.3256 17.6278 11.0887 14.0825 # O_co2 -238 81 18 -0.3256 34.2871 19.7135 3.49315 # O_co2 -239 81 17 0.6512 35.2452 19.0945 3.28261 # C_co2 -240 81 18 -0.3256 36.2033 18.4754 3.07208 # O_co2 -241 82 18 -0.3256 22.4367 18.8132 35.9483 # O_co2 -242 82 17 0.6512 21.6284 19.4288 36.5079 # C_co2 -243 82 18 -0.3256 20.8201 20.0445 37.0675 # O_co2 -244 83 18 -0.3256 29.9069 7.91989 17.5622 # O_co2 -245 83 17 0.6512 30.8148 8.42957 17.0509 # C_co2 -246 83 18 -0.3256 31.7228 8.93926 16.5395 # O_co2 -247 84 18 -0.3256 18.7267 30.2199 23.3345 # O_co2 -248 84 17 0.6512 18.4972 31.1637 22.7002 # C_co2 -249 84 18 -0.3256 18.2678 32.1074 22.0658 # O_co2 -250 85 18 -0.3256 30.4297 7.11996 14.1039 # O_co2 -251 85 17 0.6512 30.9689 6.20687 13.6337 # C_co2 -252 85 18 -0.3256 31.5082 5.29378 13.1634 # O_co2 -253 86 18 -0.3256 1.94293 32.5226 14.3136 # O_co2 -254 86 17 0.6512 2.96455 33.0558 14.4462 # C_co2 -255 86 18 -0.3256 3.98617 33.589 14.5787 # O_co2 -256 87 18 -0.3256 0.445367 19.0292 32.8532 # O_co2 -257 87 17 0.6512 0.38335 19.9592 32.1627 # C_co2 -258 87 18 -0.3256 0.321333 20.8893 31.4721 # O_co2 -259 88 18 -0.3256 8.85141 18.3365 0.112987 # O_co2 -260 88 17 0.6512 7.97041 17.6184 -0.11889 # C_co2 -261 88 18 -0.3256 7.08941 16.9003 -0.350768 # O_co2 -262 89 18 -0.3256 17.6279 20.1275 9.75873 # O_co2 -263 89 17 0.6512 16.5008 20.1662 9.48739 # C_co2 -264 89 18 -0.3256 15.3736 20.2049 9.21606 # O_co2 -265 90 18 -0.3256 22.4583 32.9171 25.6508 # O_co2 -266 90 17 0.6512 23.2415 32.6606 24.8344 # C_co2 -267 90 18 -0.3256 24.0247 32.404 24.0181 # O_co2 -268 91 18 -0.3256 37.3676 33.8584 8.02527 # O_co2 -269 91 17 0.6512 36.3225 33.7314 8.51224 # C_co2 -270 91 18 -0.3256 35.2773 33.6043 8.99921 # O_co2 -271 92 18 -0.3256 35.4233 26.2557 38.3116 # O_co2 -272 92 17 0.6512 35.5372 27.3509 37.9468 # C_co2 -273 92 18 -0.3256 35.6511 28.4461 37.5819 # O_co2 -274 93 18 -0.3256 33.0757 18.6481 7.68837 # O_co2 -275 93 17 0.6512 32.9385 19.4842 6.89611 # C_co2 -276 93 18 -0.3256 32.8013 20.3203 6.10385 # O_co2 -277 94 18 -0.3256 25.2288 32.2195 28.9925 # O_co2 -278 94 17 0.6512 26.055 32.2995 29.8028 # C_co2 -279 94 18 -0.3256 26.8811 32.3794 30.6132 # O_co2 -280 95 18 -0.3256 14.5979 0.0881974 2.11369 # O_co2 -281 95 17 0.6512 13.7411 -0.692521 2.06782 # C_co2 -282 95 18 -0.3256 12.8844 -1.47324 2.02196 # O_co2 -283 96 18 -0.3256 16.1167 21.2412 35.3545 # O_co2 -284 96 17 0.6512 15.7378 21.0049 34.2839 # C_co2 -285 96 18 -0.3256 15.3589 20.7687 33.2133 # O_co2 -286 97 18 -0.3256 22.6543 13.8963 22.191 # O_co2 -287 97 17 0.6512 22.4713 13.5024 21.1154 # C_co2 -288 97 18 -0.3256 22.2883 13.1086 20.0397 # O_co2 -289 98 18 -0.3256 10.1289 18.021 24.722 # O_co2 -290 98 17 0.6512 10.2549 17.3746 23.7671 # C_co2 -291 98 18 -0.3256 10.3809 16.7281 22.8122 # O_co2 -292 99 18 -0.3256 9.16986 37.7633 33.5219 # O_co2 -293 99 17 0.6512 9.98224 38.5904 33.5609 # C_co2 -294 99 18 -0.3256 10.7946 39.4175 33.5999 # O_co2 -295 100 18 -0.3256 0.265219 25.0895 24.4165 # O_co2 -296 100 17 0.6512 0.0140689 23.9857 24.6699 # C_co2 -297 100 18 -0.3256 -0.237081 22.8819 24.9233 # O_co2 -298 101 18 -0.3256 30.2812 18.549 8.2732 # O_co2 -299 101 17 0.6512 30.5498 17.717 9.03557 # C_co2 -300 101 18 -0.3256 30.8183 16.885 9.79794 # O_co2 -301 102 18 -0.3256 21.6663 19.266 14.1017 # O_co2 -302 102 17 0.6512 20.881 20.075 13.829 # C_co2 -303 102 18 -0.3256 20.0958 20.8841 13.5562 # O_co2 -304 103 18 -0.3256 6.83231 25.3868 3.46953 # O_co2 -305 103 17 0.6512 6.45918 24.3093 3.68262 # C_co2 -306 103 18 -0.3256 6.08604 23.2318 3.89571 # O_co2 -307 104 18 -0.3256 34.2905 24.3369 26.7442 # O_co2 -308 104 17 0.6512 34.6488 25.347 27.188 # C_co2 -309 104 18 -0.3256 35.007 26.3571 27.6318 # O_co2 -310 105 18 -0.3256 4.65371 0.901008 3.62229 # O_co2 -311 105 17 0.6512 4.83868 -0.202698 3.31696 # C_co2 -312 105 18 -0.3256 5.02364 -1.3064 3.01164 # O_co2 -313 106 18 -0.3256 32.896 18.8689 36.026 # O_co2 -314 106 17 0.6512 32.3156 19.873 36.0492 # C_co2 -315 106 18 -0.3256 31.7352 20.877 36.0725 # O_co2 -316 107 18 -0.3256 5.83308 31.5797 13.5689 # O_co2 -317 107 17 0.6512 5.41312 32.1308 12.6386 # C_co2 -318 107 18 -0.3256 4.99317 32.6819 11.7083 # O_co2 -319 108 18 -0.3256 35.8619 16.0106 18.3546 # O_co2 -320 108 17 0.6512 36.5844 15.1116 18.2301 # C_co2 -321 108 18 -0.3256 37.3069 14.2126 18.1057 # O_co2 -322 109 18 -0.3256 8.39079 35.2191 14.7437 # O_co2 -323 109 17 0.6512 7.86467 34.3957 15.3688 # C_co2 -324 109 18 -0.3256 7.33854 33.5723 15.994 # O_co2 -325 110 18 -0.3256 24.0233 30.8971 4.12925 # O_co2 -326 110 17 0.6512 23.7136 31.5721 3.23811 # C_co2 -327 110 18 -0.3256 23.404 32.247 2.34696 # O_co2 -328 111 18 -0.3256 17.6609 18.38 26.6845 # O_co2 -329 111 17 0.6512 16.6992 17.8156 26.3645 # C_co2 -330 111 18 -0.3256 15.7376 17.2513 26.0444 # O_co2 -331 112 18 -0.3256 32.8518 3.4822 21.7352 # O_co2 -332 112 17 0.6512 32.193 4.38027 22.0594 # C_co2 -333 112 18 -0.3256 31.5343 5.27834 22.3836 # O_co2 -334 113 18 -0.3256 5.23277 14.8903 24.1107 # O_co2 -335 113 17 0.6512 4.96654 15.6388 23.2654 # C_co2 -336 113 18 -0.3256 4.7003 16.3873 22.4201 # O_co2 -337 114 18 -0.3256 37.2001 7.02529 12.9779 # O_co2 -338 114 17 0.6512 37.4183 7.67429 13.9143 # C_co2 -339 114 18 -0.3256 37.6364 8.32329 14.8507 # O_co2 -340 115 18 -0.3256 0.241807 26.5933 13.692 # O_co2 -341 115 17 0.6512 0.744192 27.6385 13.7194 # C_co2 -342 115 18 -0.3256 1.24658 28.6837 13.7468 # O_co2 -343 116 18 -0.3256 2.47358 30.2025 11.16 # O_co2 -344 116 17 0.6512 3.20751 29.6921 11.8993 # C_co2 -345 116 18 -0.3256 3.94144 29.1816 12.6385 # O_co2 -346 117 18 -0.3256 27.7892 13.9548 22.1358 # O_co2 -347 117 17 0.6512 26.936 14.4715 21.5437 # C_co2 -348 117 18 -0.3256 26.0828 14.9882 20.9515 # O_co2 -349 118 18 -0.3256 32.1288 10.938 8.34598 # O_co2 -350 118 17 0.6512 33.0636 11.5256 7.99017 # C_co2 -351 118 18 -0.3256 33.9983 12.1132 7.63436 # O_co2 -352 119 18 -0.3256 31.8848 32.971 34.9096 # O_co2 -353 119 17 0.6512 30.8704 32.9293 35.4708 # C_co2 -354 119 18 -0.3256 29.856 32.8877 36.0319 # O_co2 -355 120 18 -0.3256 10.2211 21.771 18.6082 # O_co2 -356 120 17 0.6512 9.52319 22.4703 19.2161 # C_co2 -357 120 18 -0.3256 8.82531 23.1696 19.824 # O_co2 -358 121 18 -0.3256 11.8699 30.6267 4.74723 # O_co2 -359 121 17 0.6512 11.3882 31.682 4.74963 # C_co2 -360 121 18 -0.3256 10.9065 32.7372 4.75202 # O_co2 -361 122 18 -0.3256 22.404 15.1589 5.49331 # O_co2 -362 122 17 0.6512 21.2829 15.2609 5.21365 # C_co2 -363 122 18 -0.3256 20.1617 15.3628 4.93398 # O_co2 -364 123 18 -0.3256 38.023 3.26314 27.007 # O_co2 -365 123 17 0.6512 37.8307 3.56802 25.9044 # C_co2 -366 123 18 -0.3256 37.6383 3.87289 24.8018 # O_co2 -367 124 18 -0.3256 36.9217 30.588 36.3215 # O_co2 -368 124 17 0.6512 36.8689 29.7983 35.4735 # C_co2 -369 124 18 -0.3256 36.816 29.0086 34.6255 # O_co2 -370 125 18 -0.3256 11.6061 31.4144 23.7356 # O_co2 -371 125 17 0.6512 10.448 31.3627 23.6933 # C_co2 -372 125 18 -0.3256 9.28991 31.311 23.6511 # O_co2 -373 126 18 -0.3256 30.2576 14.1097 20.1775 # O_co2 -374 126 17 0.6512 30.8804 13.3344 19.5803 # C_co2 -375 126 18 -0.3256 31.5032 12.5591 18.9832 # O_co2 -376 127 18 -0.3256 35.177 13.3953 29.1098 # O_co2 -377 127 17 0.6512 34.6171 13.9926 29.9317 # C_co2 -378 127 18 -0.3256 34.0573 14.5899 30.7535 # O_co2 -379 128 18 -0.3256 2.5562 15.0589 15.0646 # O_co2 -380 128 17 0.6512 1.8593 14.5626 14.2813 # C_co2 -381 128 18 -0.3256 1.1624 14.0663 13.4979 # O_co2 -382 129 18 -0.3256 23.93 34.3734 20.8541 # O_co2 -383 129 17 0.6512 23.6707 33.2429 20.8357 # C_co2 -384 129 18 -0.3256 23.4115 32.1124 20.8173 # O_co2 -385 130 18 -0.3256 12.3947 13.7926 37.8068 # O_co2 -386 130 17 0.6512 11.3813 13.9024 38.3604 # C_co2 -387 130 18 -0.3256 10.3678 14.0122 38.914 # O_co2 -388 131 18 -0.3256 28.9437 9.16088 20.6519 # O_co2 -389 131 17 0.6512 27.8442 8.79112 20.6425 # C_co2 -390 131 18 -0.3256 26.7448 8.42136 20.6332 # O_co2 -391 132 18 -0.3256 8.27222 33.7702 26.5759 # O_co2 -392 132 17 0.6512 8.12459 34.5212 25.7042 # C_co2 -393 132 18 -0.3256 7.97695 35.2722 24.8326 # O_co2 -394 133 18 -0.3256 23.0663 13.5571 14.2209 # O_co2 -395 133 17 0.6512 22.1642 12.8629 14.4446 # C_co2 -396 133 18 -0.3256 21.2621 12.1688 14.6683 # O_co2 -397 134 18 -0.3256 13.631 16.1867 22.8721 # O_co2 -398 134 17 0.6512 13.2136 15.8302 21.8502 # C_co2 -399 134 18 -0.3256 12.7961 15.4738 20.8283 # O_co2 -400 135 18 -0.3256 3.18622 0.98123 18.6868 # O_co2 -401 135 17 0.6512 3.64857 -0.0781627 18.5892 # C_co2 -402 135 18 -0.3256 4.11091 -1.13756 18.4916 # O_co2 -403 136 18 -0.3256 28.2728 13.7841 17.8561 # O_co2 -404 136 17 0.6512 27.6409 14.4359 17.134 # C_co2 -405 136 18 -0.3256 27.009 15.0878 16.4119 # O_co2 -406 137 18 -0.3256 9.31143 30.3536 30.184 # O_co2 -407 137 17 0.6512 8.21318 29.9957 30.0775 # C_co2 -408 137 18 -0.3256 7.11492 29.6378 29.9711 # O_co2 -409 138 18 -0.3256 20.7464 10.4092 31.4537 # O_co2 -410 138 17 0.6512 21.1737 10.0909 30.4232 # C_co2 -411 138 18 -0.3256 21.6009 9.77259 29.3928 # O_co2 -412 139 18 -0.3256 26.6248 24.8229 33.884 # O_co2 -413 139 17 0.6512 26.9444 24.0007 33.1307 # C_co2 -414 139 18 -0.3256 27.2639 23.1785 32.3774 # O_co2 -415 140 18 -0.3256 25.3399 1.86695 0.340639 # O_co2 -416 140 17 0.6512 24.6411 2.08028 -0.560338 # C_co2 -417 140 18 -0.3256 23.9423 2.29362 -1.46132 # O_co2 -418 141 18 -0.3256 1.38004 2.50462 13.0114 # O_co2 -419 141 17 0.6512 1.9664 3.26323 12.3585 # C_co2 -420 141 18 -0.3256 2.55275 4.02183 11.7056 # O_co2 -421 142 18 -0.3256 23.4957 9.75956 5.77037 # O_co2 -422 142 17 0.6512 23.9158 10.5742 5.05942 # C_co2 -423 142 18 -0.3256 24.336 11.3888 4.34847 # O_co2 -424 143 18 -0.3256 18.3989 14.5553 15.3395 # O_co2 -425 143 17 0.6512 17.8262 15.387 14.7686 # C_co2 -426 143 18 -0.3256 17.2535 16.2186 14.1976 # O_co2 -427 144 18 -0.3256 3.09711 13.2884 27.8954 # O_co2 -428 144 17 0.6512 3.2075 12.7572 28.9207 # C_co2 -429 144 18 -0.3256 3.3179 12.226 29.946 # O_co2 -430 145 18 -0.3256 20.832 15.7272 36.102 # O_co2 -431 145 17 0.6512 19.8648 15.3151 36.5922 # C_co2 -432 145 18 -0.3256 18.8976 14.903 37.0824 # O_co2 -433 146 18 -0.3256 9.73976 14.8318 13.294 # O_co2 -434 146 17 0.6512 9.34633 13.7417 13.2457 # C_co2 -435 146 18 -0.3256 8.95291 12.6515 13.1974 # O_co2 -436 147 18 -0.3256 0.0715232 23.063 21.3477 # O_co2 -437 147 17 0.6512 0.35934 21.9509 21.5092 # C_co2 -438 147 18 -0.3256 0.647157 20.8388 21.6707 # O_co2 -439 148 18 -0.3256 3.99391 3.54287 21.8029 # O_co2 -440 148 17 0.6512 2.86306 3.28807 21.7598 # C_co2 -441 148 18 -0.3256 1.73221 3.03326 21.7167 # O_co2 -442 149 18 -0.3256 37.7499 9.4878 5.9137 # O_co2 -443 149 17 0.6512 37.8685 9.7021 4.77985 # C_co2 -444 149 18 -0.3256 37.9872 9.9164 3.64601 # O_co2 -445 150 18 -0.3256 20.2482 31.7081 30.2481 # O_co2 -446 150 17 0.6512 20.6047 31.0641 31.1447 # C_co2 -447 150 18 -0.3256 20.9612 30.4201 32.0412 # O_co2 -448 151 18 -0.3256 5.80735 27.8673 38.1623 # O_co2 -449 151 17 0.6512 5.04251 27.2718 38.7994 # C_co2 -450 151 18 -0.3256 4.27767 26.6763 39.4366 # O_co2 -451 152 18 -0.3256 24.9152 11.7673 21.1376 # O_co2 -452 152 17 0.6512 25.67 12.1526 20.3455 # C_co2 -453 152 18 -0.3256 26.4247 12.5379 19.5534 # O_co2 -454 153 18 -0.3256 8.45985 2.06574 31.1002 # O_co2 -455 153 17 0.6512 7.40036 2.42044 31.4121 # C_co2 -456 153 18 -0.3256 6.34086 2.77514 31.724 # O_co2 -457 154 18 -0.3256 4.29137 15.3403 35.8024 # O_co2 -458 154 17 0.6512 4.79192 14.3276 35.539 # C_co2 -459 154 18 -0.3256 5.29246 13.3148 35.2756 # O_co2 -460 155 18 -0.3256 10.8188 5.45482 33.8828 # O_co2 -461 155 17 0.6512 11.8645 5.51744 33.3846 # C_co2 -462 155 18 -0.3256 12.9101 5.58006 32.8863 # O_co2 -463 156 18 -0.3256 17.4417 2.87323 20.5141 # O_co2 -464 156 17 0.6512 16.4009 2.37095 20.6145 # C_co2 -465 156 18 -0.3256 15.3601 1.86867 20.7149 # O_co2 -466 157 18 -0.3256 31.8911 13.0232 29.151 # O_co2 -467 157 17 0.6512 32.5475 12.1352 28.7956 # C_co2 -468 157 18 -0.3256 33.2038 11.2472 28.4403 # O_co2 -469 158 18 -0.3256 34.6996 32.4869 6.38201 # O_co2 -470 158 17 0.6512 35.7405 31.9756 6.4093 # C_co2 -471 158 18 -0.3256 36.7814 31.4643 6.4366 # O_co2 -472 159 18 -0.3256 4.93926 36.9419 26.5291 # O_co2 -473 159 17 0.6512 5.70116 37.0962 27.3901 # C_co2 -474 159 18 -0.3256 6.46306 37.2504 28.2511 # O_co2 -475 160 18 -0.3256 29.2387 24.9098 23.8453 # O_co2 -476 160 17 0.6512 28.5313 25.7874 23.5713 # C_co2 -477 160 18 -0.3256 27.8239 26.6649 23.2974 # O_co2 -478 161 18 -0.3256 7.84621 38.0632 15.9192 # O_co2 -479 161 17 0.6512 7.60146 39.1501 16.2424 # C_co2 -480 161 18 -0.3256 7.35672 40.2369 16.5656 # O_co2 -481 162 18 -0.3256 26.0999 0.641458 8.23242 # O_co2 -482 162 17 0.6512 26.5415 -0.222026 8.86881 # C_co2 -483 162 18 -0.3256 26.9831 -1.08551 9.5052 # O_co2 -484 163 18 -0.3256 33.9993 14.6334 16.1872 # O_co2 -485 163 17 0.6512 33.7739 13.5076 16.3525 # C_co2 -486 163 18 -0.3256 33.5484 12.3818 16.5177 # O_co2 -487 164 18 -0.3256 5.40009 6.75756 26.8104 # O_co2 -488 164 17 0.6512 4.57514 6.8645 27.6189 # C_co2 -489 164 18 -0.3256 3.75018 6.97143 28.4273 # O_co2 -490 165 18 -0.3256 22.1548 36.7932 9.05815 # O_co2 -491 165 17 0.6512 21.679 36.958 8.01313 # C_co2 -492 165 18 -0.3256 21.2032 37.1228 6.9681 # O_co2 -493 166 18 -0.3256 8.47115 11.1205 16.2151 # O_co2 -494 166 17 0.6512 7.73206 11.9908 16.42 # C_co2 -495 166 18 -0.3256 6.99296 12.8611 16.6248 # O_co2 -496 167 18 -0.3256 9.22512 17.3629 10.7569 # O_co2 -497 167 17 0.6512 8.55977 16.4143 10.812 # C_co2 -498 167 18 -0.3256 7.89442 15.4657 10.8672 # O_co2 -499 168 18 -0.3256 26.0396 13.282 -1.7388 # O_co2 -500 168 17 0.6512 26.8202 12.7353 -1.0774 # C_co2 -501 168 18 -0.3256 27.6008 12.1887 -0.416001 # O_co2 -502 169 18 -0.3256 12.5655 35.7664 15.7411 # O_co2 -503 169 17 0.6512 11.8937 35.3242 14.9051 # C_co2 -504 169 18 -0.3256 11.222 34.882 14.0692 # O_co2 -505 170 18 -0.3256 17.8385 34.2311 36.9365 # O_co2 -506 170 17 0.6512 17.6767 34.1409 38.0816 # C_co2 -507 170 18 -0.3256 17.515 34.0506 39.2268 # O_co2 -508 171 18 -0.3256 23.0589 10.6216 12.6288 # O_co2 -509 171 17 0.6512 22.0701 11.0764 12.2274 # C_co2 -510 171 18 -0.3256 21.0813 11.5312 11.826 # O_co2 -511 172 18 -0.3256 1.8953 9.71646 34.7475 # O_co2 -512 172 17 0.6512 2.05374 9.0416 33.8175 # C_co2 -513 172 18 -0.3256 2.21218 8.36673 32.8874 # O_co2 -514 173 18 -0.3256 24.1705 5.26774 29.5597 # O_co2 -515 173 17 0.6512 25.1789 5.6791 29.1603 # C_co2 -516 173 18 -0.3256 26.1873 6.09046 28.7609 # O_co2 -517 174 18 -0.3256 20.292 25.3055 4.01117 # O_co2 -518 174 17 0.6512 19.2382 24.8345 3.89614 # C_co2 -519 174 18 -0.3256 18.1844 24.3635 3.78112 # O_co2 -520 175 18 -0.3256 9.3577 0.776778 13.1449 # O_co2 -521 175 17 0.6512 9.60282 1.69651 13.808 # C_co2 -522 175 18 -0.3256 9.84793 2.61625 14.471 # O_co2 -523 176 18 -0.3256 14.3184 32.9002 11.5952 # O_co2 -524 176 17 0.6512 15.0564 32.0074 11.6582 # C_co2 -525 176 18 -0.3256 15.7944 31.1147 11.7212 # O_co2 -526 177 18 -0.3256 8.62218 28.5317 18.0781 # O_co2 -527 177 17 0.6512 8.67802 29.1105 19.0819 # C_co2 -528 177 18 -0.3256 8.73386 29.6893 20.0856 # O_co2 -529 178 18 -0.3256 9.53372 24.1097 29.9365 # O_co2 -530 178 17 0.6512 9.91073 23.0605 29.616 # C_co2 -531 178 18 -0.3256 10.2877 22.0114 29.2955 # O_co2 -532 179 18 -0.3256 22.957 30.1797 27.4042 # O_co2 -533 179 17 0.6512 22.9327 29.0239 27.308 # C_co2 -534 179 18 -0.3256 22.9085 27.8682 27.2118 # O_co2 -535 180 18 -0.3256 19.976 28.4511 26.1844 # O_co2 -536 180 17 0.6512 20.018 29.601 26.3307 # C_co2 -537 180 18 -0.3256 20.0601 30.751 26.477 # O_co2 -538 181 18 -0.3256 27.8809 7.21938 5.60957 # O_co2 -539 181 17 0.6512 28.1777 8.1488 6.237 # C_co2 -540 181 18 -0.3256 28.4745 9.07822 6.86443 # O_co2 -541 182 18 -0.3256 9.81574 8.01307 32.5939 # O_co2 -542 182 17 0.6512 8.69158 8.12808 32.332 # C_co2 -543 182 18 -0.3256 7.56742 8.2431 32.07 # O_co2 -544 183 18 -0.3256 37.9891 11.9029 29.8788 # O_co2 -545 183 17 0.6512 38.2041 12.4355 28.8709 # C_co2 -546 183 18 -0.3256 38.419 12.9682 27.8631 # O_co2 -547 184 18 -0.3256 19.8616 22.5781 10.4154 # O_co2 -548 184 17 0.6512 20.9409 22.2502 10.6859 # C_co2 -549 184 18 -0.3256 22.0203 21.9223 10.9564 # O_co2 -550 185 18 -0.3256 20.351 18.9099 10.6461 # O_co2 -551 185 17 0.6512 20.8858 18.1786 9.92168 # C_co2 -552 185 18 -0.3256 21.4207 17.4473 9.19724 # O_co2 -553 186 18 -0.3256 3.97134 26.7372 32.8279 # O_co2 -554 186 17 0.6512 2.81439 26.658 32.7995 # C_co2 -555 186 18 -0.3256 1.65745 26.5788 32.7711 # O_co2 -556 187 18 -0.3256 26.0132 29.8858 24.4368 # O_co2 -557 187 17 0.6512 25.9142 29.7414 25.5835 # C_co2 -558 187 18 -0.3256 25.8152 29.5971 26.7302 # O_co2 -559 188 18 -0.3256 36.5318 15.5265 21.6155 # O_co2 -560 188 17 0.6512 36.6311 14.9389 22.6107 # C_co2 -561 188 18 -0.3256 36.7304 14.3513 23.6059 # O_co2 -562 189 18 -0.3256 34.1171 30.0598 2.07978 # O_co2 -563 189 17 0.6512 35.1992 30.2654 1.71592 # C_co2 -564 189 18 -0.3256 36.2813 30.4709 1.35206 # O_co2 -565 190 18 -0.3256 37.9766 37.4735 18.0167 # O_co2 -566 190 17 0.6512 37.9506 38.4198 17.3462 # C_co2 -567 190 18 -0.3256 37.9245 39.366 16.6758 # O_co2 -568 191 18 -0.3256 28.8191 1.77654 14.7221 # O_co2 -569 191 17 0.6512 29.2901 2.27464 13.7863 # C_co2 -570 191 18 -0.3256 29.7611 2.77273 12.8506 # O_co2 -571 192 18 -0.3256 6.77062 12.0145 32.7194 # O_co2 -572 192 17 0.6512 6.82786 13.1727 32.7491 # C_co2 -573 192 18 -0.3256 6.88509 14.3309 32.7788 # O_co2 -574 193 18 -0.3256 23.6226 15.8717 36.6715 # O_co2 -575 193 17 0.6512 23.3695 15.39 37.6959 # C_co2 -576 193 18 -0.3256 23.1163 14.9082 38.7203 # O_co2 -577 194 18 -0.3256 29.7985 19.0556 31.2783 # O_co2 -578 194 17 0.6512 29.4592 18.0475 30.8152 # C_co2 -579 194 18 -0.3256 29.12 17.0395 30.3522 # O_co2 -580 195 18 -0.3256 37.1563 18.3686 37.3403 # O_co2 -581 195 17 0.6512 36.8317 17.7496 36.4145 # C_co2 -582 195 18 -0.3256 36.5072 17.1307 35.4887 # O_co2 -583 196 18 -0.3256 14.0899 35.4922 6.62443 # O_co2 -584 196 17 0.6512 14.1887 34.9189 7.628 # C_co2 -585 196 18 -0.3256 14.2875 34.3456 8.63158 # O_co2 -586 197 18 -0.3256 32.7659 3.70263 27.5173 # O_co2 -587 197 17 0.6512 33.4738 4.61023 27.3728 # C_co2 -588 197 18 -0.3256 34.1816 5.51784 27.2284 # O_co2 -589 198 18 -0.3256 13.7724 11.6243 18.0117 # O_co2 -590 198 17 0.6512 14.1686 11.5784 19.101 # C_co2 -591 198 18 -0.3256 14.5648 11.5325 20.1902 # O_co2 -592 199 18 -0.3256 32.296 16.2384 0.505151 # O_co2 -593 199 17 0.6512 32.3695 16.3928 1.65247 # C_co2 -594 199 18 -0.3256 32.4431 16.5472 2.79979 # O_co2 -595 200 18 -0.3256 22.8196 0.427948 4.5872 # O_co2 -596 200 17 0.6512 22.709 0.69559 3.46393 # C_co2 -597 200 18 -0.3256 22.5984 0.963232 2.34066 # O_co2 -598 201 18 -0.3256 -0.923349 21.3363 14.4714 # O_co2 -599 201 17 0.6512 0.199848 21.5515 14.2772 # C_co2 -600 201 18 -0.3256 1.32305 21.7667 14.083 # O_co2 -601 202 18 -0.3256 21.6867 3.39805 20.6436 # O_co2 -602 202 17 0.6512 21.2176 3.0505 19.6412 # C_co2 -603 202 18 -0.3256 20.7484 2.70296 18.6388 # O_co2 -604 203 18 -0.3256 15.0063 34.4108 22.27 # O_co2 -605 203 17 0.6512 15.2569 33.3718 22.7207 # C_co2 -606 203 18 -0.3256 15.5074 32.3327 23.1715 # O_co2 -607 204 18 -0.3256 27.827 19.1079 16.8741 # O_co2 -608 204 17 0.6512 28.8476 19.624 16.68 # C_co2 -609 204 18 -0.3256 29.8682 20.14 16.4858 # O_co2 -610 205 18 -0.3256 8.61591 1.24913 2.35995 # O_co2 -611 205 17 0.6512 8.61395 0.167865 1.93986 # C_co2 -612 205 18 -0.3256 8.612 -0.913395 1.51978 # O_co2 -613 206 18 -0.3256 36.2505 34.5803 17.2814 # O_co2 -614 206 17 0.6512 35.3145 35.2082 17.007 # C_co2 -615 206 18 -0.3256 34.3785 35.836 16.7326 # O_co2 -616 207 18 -0.3256 17.2976 6.49717 27.251 # O_co2 -617 207 17 0.6512 17.3483 7.59825 27.6124 # C_co2 -618 207 18 -0.3256 17.399 8.69933 27.9739 # O_co2 -619 208 18 -0.3256 13.6607 8.63255 11.7163 # O_co2 -620 208 17 0.6512 13.6235 7.52934 11.3597 # C_co2 -621 208 18 -0.3256 13.5864 6.42612 11.0032 # O_co2 -622 209 18 -0.3256 32.7372 25.0586 15.0092 # O_co2 -623 209 17 0.6512 32.1197 25.8089 14.3757 # C_co2 -624 209 18 -0.3256 31.5022 26.5592 13.7422 # O_co2 -625 210 18 -0.3256 25.4874 27.421 31.9889 # O_co2 -626 210 17 0.6512 24.4264 27.5636 32.4355 # C_co2 -627 210 18 -0.3256 23.3653 27.7061 32.8822 # O_co2 -628 211 18 -0.3256 36.41 0.929845 31.2414 # O_co2 -629 211 17 0.6512 35.7506 1.13347 30.3091 # C_co2 -630 211 18 -0.3256 35.0911 1.33709 29.3767 # O_co2 -631 212 18 -0.3256 7.49745 5.16818 14.078 # O_co2 -632 212 17 0.6512 8.32302 5.98126 14.0239 # C_co2 -633 212 18 -0.3256 9.14859 6.79434 13.9698 # O_co2 -634 213 18 -0.3256 4.4657 8.26358 18.3055 # O_co2 -635 213 17 0.6512 4.7077 8.01521 19.4124 # C_co2 -636 213 18 -0.3256 4.94971 7.76684 20.5194 # O_co2 -637 214 18 -0.3256 21.6715 16.1829 16.0391 # O_co2 -638 214 17 0.6512 21.3476 16.0258 14.9364 # C_co2 -639 214 18 -0.3256 21.0236 15.8687 13.8337 # O_co2 -640 215 18 -0.3256 5.0249 23.3285 32.4361 # O_co2 -641 215 17 0.6512 6.00181 22.7387 32.228 # C_co2 -642 215 18 -0.3256 6.97871 22.1488 32.0199 # O_co2 -643 216 18 -0.3256 27.8831 26.2606 1.91243 # O_co2 -644 216 17 0.6512 28.4131 26.0711 2.92669 # C_co2 -645 216 18 -0.3256 28.9432 25.8816 3.94095 # O_co2 -646 217 18 -0.3256 30.0552 29.6364 2.60536 # O_co2 -647 217 17 0.6512 29.8276 30.7736 2.58069 # C_co2 -648 217 18 -0.3256 29.6 31.9108 2.55602 # O_co2 -649 218 18 -0.3256 12.1719 20.0213 6.26771 # O_co2 -650 218 17 0.6512 11.1065 19.6917 6.58697 # C_co2 -651 218 18 -0.3256 10.0411 19.362 6.90623 # O_co2 -652 219 18 -0.3256 12.0944 1.66501 7.7186 # O_co2 -653 219 17 0.6512 12.2814 1.23395 8.77917 # C_co2 -654 219 18 -0.3256 12.4685 0.802896 9.83974 # O_co2 -655 220 18 -0.3256 21.4436 16.1471 28.8253 # O_co2 -656 220 17 0.6512 22.5422 15.7834 28.7455 # C_co2 -657 220 18 -0.3256 23.6408 15.4197 28.6657 # O_co2 -658 221 18 -0.3256 29.2509 11.4017 24.2034 # O_co2 -659 221 17 0.6512 30.0064 12.2329 23.9139 # C_co2 -660 221 18 -0.3256 30.762 13.0641 23.6244 # O_co2 -661 222 18 -0.3256 14.2296 16.3048 0.184758 # O_co2 -662 222 17 0.6512 13.6406 17.2195 -0.217724 # C_co2 -663 222 18 -0.3256 13.0516 18.1342 -0.620206 # O_co2 -664 223 18 -0.3256 29.4424 28.7956 14.3853 # O_co2 -665 223 17 0.6512 28.377 28.3427 14.4583 # C_co2 -666 223 18 -0.3256 27.3116 27.8897 14.5313 # O_co2 -667 224 18 -0.3256 20.6989 3.55218 4.68217 # O_co2 -668 224 17 0.6512 20.0372 3.22159 3.78862 # C_co2 -669 224 18 -0.3256 19.3755 2.891 2.89506 # O_co2 -670 225 18 -0.3256 1.3524 6.66808 30.544 # O_co2 -671 225 17 0.6512 0.194302 6.68792 30.4806 # C_co2 -672 225 18 -0.3256 -0.963794 6.70776 30.4172 # O_co2 -673 226 18 -0.3256 3.08543 37.9472 29.993 # O_co2 -674 226 17 0.6512 2.85228 37.3778 30.9764 # C_co2 -675 226 18 -0.3256 2.61913 36.8085 31.9599 # O_co2 -676 227 18 -0.3256 11.4111 38.4991 4.673 # O_co2 -677 227 17 0.6512 10.9875 37.4895 4.28961 # C_co2 -678 227 18 -0.3256 10.5639 36.48 3.90623 # O_co2 -679 228 18 -0.3256 15.9593 31.164 37.4072 # O_co2 -680 228 17 0.6512 15.0674 30.4225 37.4212 # C_co2 -681 228 18 -0.3256 14.1754 29.681 37.4351 # O_co2 -682 229 18 -0.3256 3.90081 10.678 26.7805 # O_co2 -683 229 17 0.6512 3.67769 11.0183 25.6943 # C_co2 -684 229 18 -0.3256 3.45457 11.3586 24.608 # O_co2 -685 230 18 -0.3256 11.4843 21.205 15.3907 # O_co2 -686 230 17 0.6512 12.5325 21.3575 15.8637 # C_co2 -687 230 18 -0.3256 13.5807 21.5099 16.3366 # O_co2 -688 231 18 -0.3256 25.0178 21.5817 37.412 # O_co2 -689 231 17 0.6512 26.0012 22.1321 37.137 # C_co2 -690 231 18 -0.3256 26.9846 22.6825 36.862 # O_co2 -691 232 18 -0.3256 32.6689 3.38038 0.724454 # O_co2 -692 232 17 0.6512 33.3242 2.99133 -0.15004 # C_co2 -693 232 18 -0.3256 33.9796 2.60228 -1.02453 # O_co2 -694 233 18 -0.3256 15.3157 4.00579 0.258729 # O_co2 -695 233 17 0.6512 15.3394 4.96847 0.905476 # C_co2 -696 233 18 -0.3256 15.3631 5.93115 1.55222 # O_co2 -697 234 18 -0.3256 30.5484 20.2318 20.0862 # O_co2 -698 234 17 0.6512 30.4449 21.3683 20.2946 # C_co2 -699 234 18 -0.3256 30.3414 22.5047 20.503 # O_co2 -700 235 18 -0.3256 0.870861 29.8503 6.52408 # O_co2 -701 235 17 0.6512 0.619884 29.5565 7.61785 # C_co2 -702 235 18 -0.3256 0.368906 29.2628 8.71162 # O_co2 -703 236 18 -0.3256 1.20111 35.5416 24.2417 # O_co2 -704 236 17 0.6512 1.31624 35.3515 25.3802 # C_co2 -705 236 18 -0.3256 1.43138 35.1614 26.5187 # O_co2 -706 237 18 -0.3256 3.38775 26.2387 29.0688 # O_co2 -707 237 17 0.6512 3.12468 26.5588 27.9853 # C_co2 -708 237 18 -0.3256 2.8616 26.8788 26.9018 # O_co2 -709 238 18 -0.3256 29.8923 10.1055 1.96464 # O_co2 -710 238 17 0.6512 29.4245 9.38114 1.1887 # C_co2 -711 238 18 -0.3256 28.9568 8.65676 0.41276 # O_co2 -712 239 18 -0.3256 21.277 1.59695 23.3265 # O_co2 -713 239 17 0.6512 21.0453 2.22955 24.2708 # C_co2 -714 239 18 -0.3256 20.8136 2.86216 25.2151 # O_co2 -715 240 18 -0.3256 25.4652 10.2148 1.37162 # O_co2 -716 240 17 0.6512 26.092 9.53482 2.07183 # C_co2 -717 240 18 -0.3256 26.7189 8.85484 2.77204 # O_co2 -718 241 18 -0.3256 17.1932 36.7333 5.8577 # O_co2 -719 241 17 0.6512 17.3068 37.0863 6.95684 # C_co2 -720 241 18 -0.3256 17.4205 37.4392 8.05598 # O_co2 -721 242 18 -0.3256 19.8283 23.9317 35.539 # O_co2 -722 242 17 0.6512 19.8319 24.0299 36.6949 # C_co2 -723 242 18 -0.3256 19.8356 24.128 37.8507 # O_co2 -724 243 18 -0.3256 18.2276 27.7276 15.4386 # O_co2 -725 243 17 0.6512 17.1744 28.1588 15.6633 # C_co2 -726 243 18 -0.3256 16.1213 28.5901 15.8881 # O_co2 -727 244 18 -0.3256 37.7937 26.2558 8.75831 # O_co2 -728 244 17 0.6512 38.6836 26.3792 9.49211 # C_co2 -729 244 18 -0.3256 39.5735 26.5027 10.2259 # O_co2 -730 245 18 -0.3256 16.519 28.8617 9.31807 # O_co2 -731 245 17 0.6512 16.8679 27.9236 8.73167 # C_co2 -732 245 18 -0.3256 17.2168 26.9855 8.14527 # O_co2 -733 246 18 -0.3256 2.57726 5.65213 24.7761 # O_co2 -734 246 17 0.6512 1.65119 6.19426 25.2167 # C_co2 -735 246 18 -0.3256 0.725117 6.73639 25.6573 # O_co2 -736 247 18 -0.3256 17.9559 29.7053 1.29802 # O_co2 -737 247 17 0.6512 18.3348 30.0166 2.34929 # C_co2 -738 247 18 -0.3256 18.7136 30.3279 3.40056 # O_co2 -739 248 18 -0.3256 9.50028 7.68399 29.1665 # O_co2 -740 248 17 0.6512 10.3289 8.4352 29.4743 # C_co2 -741 248 18 -0.3256 11.1575 9.1864 29.7821 # O_co2 -742 249 18 -0.3256 12.2829 16.3292 18.1345 # O_co2 -743 249 17 0.6512 12.6774 17.3941 17.8983 # C_co2 -744 249 18 -0.3256 13.0719 18.4591 17.6621 # O_co2 -745 250 18 -0.3256 12.2425 25.0628 9.5915 # O_co2 -746 250 17 0.6512 13.0596 25.8687 9.42211 # C_co2 -747 250 18 -0.3256 13.8766 26.6745 9.25272 # O_co2 -748 251 18 -0.3256 25.803 13.6109 9.42172 # O_co2 -749 251 17 0.6512 26.3224 14.6131 9.68918 # C_co2 -750 251 18 -0.3256 26.8417 15.6153 9.95664 # O_co2 -751 252 18 -0.3256 10.8867 17.8284 29.0582 # O_co2 -752 252 17 0.6512 10.7813 18.5288 29.9769 # C_co2 -753 252 18 -0.3256 10.6758 19.2292 30.8955 # O_co2 -754 253 18 -0.3256 24.4052 32.211 33.3504 # O_co2 -755 253 17 0.6512 24.043 32.7977 32.4176 # C_co2 -756 253 18 -0.3256 23.6807 33.3845 31.4848 # O_co2 -757 254 18 -0.3256 29.1562 2.98707 9.58684 # O_co2 -758 254 17 0.6512 29.3537 4.09558 9.86584 # C_co2 -759 254 18 -0.3256 29.5511 5.20408 10.1448 # O_co2 -760 255 18 -0.3256 26.1569 34.9332 33.93 # O_co2 -761 255 17 0.6512 27.2115 35.2924 34.253 # C_co2 -762 255 18 -0.3256 28.2662 35.6516 34.576 # O_co2 -763 256 18 -0.3256 18.6003 28.8566 18.7358 # O_co2 -764 256 17 0.6512 19.515 28.1915 18.4779 # C_co2 -765 256 18 -0.3256 20.4297 27.5263 18.2199 # O_co2 -766 257 18 -0.3256 10.7657 20.4696 12.3839 # O_co2 -767 257 17 0.6512 11.677 19.8499 12.022 # C_co2 -768 257 18 -0.3256 12.5884 19.2301 11.6601 # O_co2 -769 258 18 -0.3256 27.7957 1.13929 11.2285 # O_co2 -770 258 17 0.6512 27.0149 0.64321 11.9285 # C_co2 -771 258 18 -0.3256 26.2341 0.14713 12.6284 # O_co2 -772 259 18 -0.3256 5.94237 29.5079 9.79041 # O_co2 -773 259 17 0.6512 6.7571 28.8126 10.2359 # C_co2 -774 259 18 -0.3256 7.57183 28.1173 10.6813 # O_co2 -775 260 18 -0.3256 2.97209 25.6718 7.29606 # O_co2 -776 260 17 0.6512 3.77229 26.436 6.94774 # C_co2 -777 260 18 -0.3256 4.57249 27.2001 6.59941 # O_co2 -778 261 18 -0.3256 28.3242 0.20069 6.20812 # O_co2 -779 261 17 0.6512 28.7833 0.664266 5.24898 # C_co2 -780 261 18 -0.3256 29.2424 1.12784 4.28985 # O_co2 -781 262 18 -0.3256 3.98286 10.5722 36.7106 # O_co2 -782 262 17 0.6512 3.68243 11.517 37.3127 # C_co2 -783 262 18 -0.3256 3.38199 12.4619 37.9148 # O_co2 -784 263 18 -0.3256 11.3382 8.67843 1.79184 # O_co2 -785 263 17 0.6512 12.3282 8.99205 2.30879 # C_co2 -786 263 18 -0.3256 13.3181 9.30567 2.82574 # O_co2 -787 264 18 -0.3256 7.36032 4.18612 4.34204 # O_co2 -788 264 17 0.6512 7.57934 5.32507 4.36245 # C_co2 -789 264 18 -0.3256 7.79836 6.46403 4.38287 # O_co2 -790 265 18 -0.3256 10.9294 24.7322 36.4616 # O_co2 -791 265 17 0.6512 11.762 25.5261 36.6103 # C_co2 -792 265 18 -0.3256 12.5945 26.3201 36.759 # O_co2 -793 266 18 -0.3256 1.77773 7.29973 10.2598 # O_co2 -794 266 17 0.6512 2.2087 7.60737 11.2919 # C_co2 -795 266 18 -0.3256 2.63967 7.915 12.324 # O_co2 -796 267 18 -0.3256 3.46717 19.6364 31.1388 # O_co2 -797 267 17 0.6512 3.58417 18.6102 30.6107 # C_co2 -798 267 18 -0.3256 3.70117 17.584 30.0827 # O_co2 -799 268 18 -0.3256 25.0202 35.7796 2.82424 # O_co2 -800 268 17 0.6512 25.1298 35.1823 1.83585 # C_co2 -801 268 18 -0.3256 25.2393 34.5851 0.847461 # O_co2 -802 269 18 -0.3256 30.6048 23.6151 9.732 # O_co2 -803 269 17 0.6512 30.3349 24.5875 10.304 # C_co2 -804 269 18 -0.3256 30.065 25.5599 10.876 # O_co2 -805 270 18 -0.3256 9.01798 31.4597 12.8918 # O_co2 -806 270 17 0.6512 8.81591 30.7292 13.7699 # C_co2 -807 270 18 -0.3256 8.61385 29.9987 14.648 # O_co2 -808 271 18 -0.3256 30.8075 32.4573 30.0276 # O_co2 -809 271 17 0.6512 30.1722 33.1831 29.3834 # C_co2 -810 271 18 -0.3256 29.5368 33.909 28.7392 # O_co2 -811 272 18 -0.3256 31.6669 29.5733 21.1344 # O_co2 -812 272 17 0.6512 31.9389 28.9252 22.0573 # C_co2 -813 272 18 -0.3256 32.2109 28.2772 22.9802 # O_co2 -814 273 18 -0.3256 22.0866 24.4058 6.68564 # O_co2 -815 273 17 0.6512 23.198 24.1395 6.88481 # C_co2 -816 273 18 -0.3256 24.3093 23.8732 7.08398 # O_co2 -817 274 18 -0.3256 35.0618 3.23468 2.9369 # O_co2 -818 274 17 0.6512 35.098 4.39293 2.98923 # C_co2 -819 274 18 -0.3256 35.1343 5.55119 3.04156 # O_co2 -820 275 18 -0.3256 21.3896 29.1072 12.7897 # O_co2 -821 275 17 0.6512 20.3877 28.7655 12.3153 # C_co2 -822 275 18 -0.3256 19.3858 28.4238 11.8409 # O_co2 -823 276 18 -0.3256 27.3091 22.5947 1.89183 # O_co2 -824 276 17 0.6512 27.4542 21.496 1.54919 # C_co2 -825 276 18 -0.3256 27.5992 20.3973 1.20656 # O_co2 -826 277 18 -0.3256 8.36203 21.3212 9.89597 # O_co2 -827 277 17 0.6512 9.34293 21.8066 9.51156 # C_co2 -828 277 18 -0.3256 10.3238 22.2921 9.12715 # O_co2 -829 278 18 -0.3256 34.7679 35.7076 32.0463 # O_co2 -830 278 17 0.6512 34.0426 35.2937 31.2412 # C_co2 -831 278 18 -0.3256 33.3173 34.8797 30.4361 # O_co2 -832 279 18 -0.3256 32.101 24.0925 17.8218 # O_co2 -833 279 17 0.6512 32.4975 25.1753 17.6955 # C_co2 -834 279 18 -0.3256 32.894 26.2581 17.5692 # O_co2 -835 280 18 -0.3256 33.9702 13.517 24.815 # O_co2 -836 280 17 0.6512 34.466 12.5421 25.2014 # C_co2 -837 280 18 -0.3256 34.9618 11.5672 25.5879 # O_co2 -838 281 18 -0.3256 13.9193 22.3846 37.7202 # O_co2 -839 281 17 0.6512 12.8937 21.9712 38.0705 # C_co2 -840 281 18 -0.3256 11.868 21.5578 38.4208 # O_co2 -841 282 18 -0.3256 12.6396 2.3963 12.4135 # O_co2 -842 282 17 0.6512 12.2865 3.1821 11.6367 # C_co2 -843 282 18 -0.3256 11.9333 3.9679 10.8599 # O_co2 -844 283 18 -0.3256 34.6175 28.2397 21.1532 # O_co2 -845 283 17 0.6512 34.6552 28.5374 20.0327 # C_co2 -846 283 18 -0.3256 34.6929 28.8351 18.9122 # O_co2 -847 284 18 -0.3256 6.90072 2.55439 34.9638 # O_co2 -848 284 17 0.6512 7.99622 2.90292 34.8089 # C_co2 -849 284 18 -0.3256 9.09172 3.25144 34.6539 # O_co2 -850 285 18 -0.3256 25.1875 21.342 4.09536 # O_co2 -851 285 17 0.6512 24.7883 20.7862 3.15868 # C_co2 -852 285 18 -0.3256 24.3891 20.2305 2.222 # O_co2 -853 286 18 -0.3256 1.68962 38.3542 26.4957 # O_co2 -854 286 17 0.6512 1.56957 38.8868 25.4722 # C_co2 -855 286 18 -0.3256 1.44951 39.4193 24.4486 # O_co2 -856 287 18 -0.3256 27.8002 19.8008 36.5521 # O_co2 -857 287 17 0.6512 28.2628 20.2266 35.5773 # C_co2 -858 287 18 -0.3256 28.7253 20.6523 34.6024 # O_co2 -859 288 18 -0.3256 9.1535 23.0808 5.87994 # O_co2 -860 288 17 0.6512 8.68905 22.0578 5.59115 # C_co2 -861 288 18 -0.3256 8.22461 21.0348 5.30236 # O_co2 -862 289 18 -0.3256 8.36793 33.076 31.0369 # O_co2 -863 289 17 0.6512 7.84674 32.4069 31.8282 # C_co2 -864 289 18 -0.3256 7.32555 31.7377 32.6196 # O_co2 -865 290 18 -0.3256 37.1253 10.2716 22.696 # O_co2 -866 290 17 0.6512 37.0614 9.66961 23.6855 # C_co2 -867 290 18 -0.3256 36.9974 9.06762 24.675 # O_co2 -868 291 18 -0.3256 3.16992 31.9715 28.2657 # O_co2 -869 291 17 0.6512 4.18873 31.7783 27.7458 # C_co2 -870 291 18 -0.3256 5.20755 31.585 27.226 # O_co2 -871 292 18 -0.3256 32.4521 37.7301 1.63947 # O_co2 -872 292 17 0.6512 31.3739 38.1569 1.66826 # C_co2 -873 292 18 -0.3256 30.2957 38.5838 1.69705 # O_co2 -874 293 18 -0.3256 13.3049 32.533 36.1372 # O_co2 -875 293 17 0.6512 14.012 33.439 36.2947 # C_co2 -876 293 18 -0.3256 14.7191 34.3449 36.4522 # O_co2 -877 294 18 -0.3256 8.3163 27.5165 36.1837 # O_co2 -878 294 17 0.6512 8.52183 26.793 37.0669 # C_co2 -879 294 18 -0.3256 8.72736 26.0696 37.95 # O_co2 -880 295 18 -0.3256 38.0869 27.902 17.7556 # O_co2 -881 295 17 0.6512 38.8711 28.7544 17.6922 # C_co2 -882 295 18 -0.3256 39.6553 29.6068 17.6288 # O_co2 -883 296 18 -0.3256 7.49763 34.7291 12.0868 # O_co2 -884 296 17 0.6512 7.38249 35.8784 11.9791 # C_co2 -885 296 18 -0.3256 7.26734 37.0276 11.8714 # O_co2 -886 297 18 -0.3256 6.44477 24.6854 14.1756 # O_co2 -887 297 17 0.6512 7.1269 24.908 15.0871 # C_co2 -888 297 18 -0.3256 7.80903 25.1306 15.9985 # O_co2 -889 298 18 -0.3256 13.4451 10.0722 37.7416 # O_co2 -890 298 17 0.6512 12.8411 9.32486 37.0917 # C_co2 -891 298 18 -0.3256 12.2372 8.57752 36.4419 # O_co2 -892 299 18 -0.3256 1.20229 3.47224 4.05589 # O_co2 -893 299 17 0.6512 1.21177 4.55552 4.47065 # C_co2 -894 299 18 -0.3256 1.22125 5.63879 4.88542 # O_co2 -895 300 18 -0.3256 3.08608 8.53666 24.0599 # O_co2 -896 300 17 0.6512 2.64358 8.12159 23.0712 # C_co2 -897 300 18 -0.3256 2.20108 7.70653 22.0825 # O_co2 -898 301 18 -0.3256 11.0563 2.6835 29.1592 # O_co2 -899 301 17 0.6512 11.1587 1.61343 29.5951 # C_co2 -900 301 18 -0.3256 11.2612 0.54337 30.0311 # O_co2 -901 302 18 -0.3256 15.1575 21.3633 29.2413 # O_co2 -902 302 17 0.6512 14.7943 20.3695 29.7167 # C_co2 -903 302 18 -0.3256 14.4311 19.3757 30.1921 # O_co2 -904 303 18 -0.3256 4.17165 20.8392 3.56334 # O_co2 -905 303 17 0.6512 4.20697 21.2893 2.49482 # C_co2 -906 303 18 -0.3256 4.24228 21.7394 1.42629 # O_co2 -907 304 18 -0.3256 12.1145 25.5964 1.57557 # O_co2 -908 304 17 0.6512 11.4067 24.6799 1.50777 # C_co2 -909 304 18 -0.3256 10.6989 23.7634 1.43998 # O_co2 -910 305 18 -0.3256 17.7546 2.15631 31.9295 # O_co2 -911 305 17 0.6512 17.5171 3.26726 31.6951 # C_co2 -912 305 18 -0.3256 17.2796 4.37822 31.4606 # O_co2 -913 306 18 -0.3256 36.4612 36.7979 29.3867 # O_co2 -914 306 17 0.6512 36.9763 37.5183 28.6376 # C_co2 -915 306 18 -0.3256 37.4914 38.2388 27.8884 # O_co2 -916 307 18 -0.3256 16.2464 23.419 1.80992 # O_co2 -917 307 17 0.6512 15.7295 24.3986 2.15482 # C_co2 -918 307 18 -0.3256 15.2127 25.3781 2.49972 # O_co2 -919 308 18 -0.3256 11.1218 35.9944 11.0217 # O_co2 -920 308 17 0.6512 11.1349 34.8817 10.6941 # C_co2 -921 308 18 -0.3256 11.1481 33.769 10.3665 # O_co2 -922 309 18 -0.3256 31.2347 36.4939 11.2758 # O_co2 -923 309 17 0.6512 31.7943 36.6953 10.2798 # C_co2 -924 309 18 -0.3256 32.3539 36.8968 9.28392 # O_co2 -925 310 18 -0.3256 9.47649 25.7879 25.9048 # O_co2 -926 310 17 0.6512 9.06389 24.7431 26.1942 # C_co2 -927 310 18 -0.3256 8.65128 23.6983 26.4837 # O_co2 -928 311 18 -0.3256 34.4482 29.6106 31.9245 # O_co2 -929 311 17 0.6512 35.5728 29.8905 31.876 # C_co2 -930 311 18 -0.3256 36.6975 30.1704 31.8274 # O_co2 -931 312 18 -0.3256 15.5391 0.776448 35.2235 # O_co2 -932 312 17 0.6512 16.6675 0.58722 35.0326 # C_co2 -933 312 18 -0.3256 17.7959 0.397993 34.8417 # O_co2 -934 313 18 -0.3256 34.1213 10.1232 20.4362 # O_co2 -935 313 17 0.6512 33.6767 10.7518 21.3038 # C_co2 -936 313 18 -0.3256 33.232 11.3804 22.1715 # O_co2 -937 314 18 -0.3256 29.6206 35.1094 24.3646 # O_co2 -938 314 17 0.6512 30.4472 35.07 25.1775 # C_co2 -939 314 18 -0.3256 31.2738 35.0307 25.9904 # O_co2 -940 315 18 -0.3256 23.7499 9.3752 9.2581 # O_co2 -941 315 17 0.6512 23.2784 8.58358 8.55338 # C_co2 -942 315 18 -0.3256 22.8069 7.79196 7.84867 # O_co2 -943 316 18 -0.3256 4.8865 34.8224 29.3296 # O_co2 -944 316 17 0.6512 4.79342 33.8931 30.0176 # C_co2 -945 316 18 -0.3256 4.70033 32.9639 30.7056 # O_co2 -946 317 18 -0.3256 30.4617 4.96005 30.7773 # O_co2 -947 317 17 0.6512 30.3225 5.02559 29.6276 # C_co2 -948 317 18 -0.3256 30.1833 5.09114 28.4778 # O_co2 -949 318 18 -0.3256 32.6787 37.2622 27.8876 # O_co2 -950 318 17 0.6512 33.0785 38.0087 27.0949 # C_co2 -951 318 18 -0.3256 33.4783 38.7553 26.3022 # O_co2 -952 319 18 -0.3256 32.3404 6.75991 0.952774 # O_co2 -953 319 17 0.6512 32.1477 7.46841 0.0547281 # C_co2 -954 319 18 -0.3256 31.955 8.17692 -0.843318 # O_co2 -955 320 18 -0.3256 24.1807 18.056 17.5141 # O_co2 -956 320 17 0.6512 25.0286 17.4676 18.0437 # C_co2 -957 320 18 -0.3256 25.8766 16.8792 18.5732 # O_co2 -958 321 18 -0.3256 4.79433 19.3051 34.6318 # O_co2 -959 321 17 0.6512 4.19943 19.071 35.5997 # C_co2 -960 321 18 -0.3256 3.60453 18.8368 36.5677 # O_co2 -961 322 18 -0.3256 10.0303 0.880999 27.1394 # O_co2 -962 322 17 0.6512 11.0972 1.08132 26.7305 # C_co2 -963 322 18 -0.3256 12.164 1.28165 26.3216 # O_co2 -964 323 18 -0.3256 18.8063 3.53667 0.0882308 # O_co2 -965 323 17 0.6512 19.9502 3.42698 -0.0698356 # C_co2 -966 323 18 -0.3256 21.0942 3.31729 -0.227902 # O_co2 -967 324 18 -0.3256 2.47141 18.1403 17.3157 # O_co2 -968 324 17 0.6512 1.74727 19.0141 17.5557 # C_co2 -969 324 18 -0.3256 1.02314 19.8879 17.7958 # O_co2 -970 325 18 -0.3256 20.6814 10.6019 25.9644 # O_co2 -971 325 17 0.6512 20.3815 11.5988 26.476 # C_co2 -972 325 18 -0.3256 20.0816 12.5957 26.9877 # O_co2 -973 326 18 -0.3256 24.7042 20.0701 7.47002 # O_co2 -974 326 17 0.6512 25.109 19.3282 8.26455 # C_co2 -975 326 18 -0.3256 25.5138 18.5863 9.05909 # O_co2 -976 327 18 -0.3256 20.5444 18.9975 6.34112 # O_co2 -977 327 17 0.6512 20.8974 19.7009 7.19324 # C_co2 -978 327 18 -0.3256 21.2505 20.4044 8.04537 # O_co2 -979 328 18 -0.3256 4.15997 7.04965 7.72642 # O_co2 -980 328 17 0.6512 4.20058 6.24693 6.89001 # C_co2 -981 328 18 -0.3256 4.24118 5.44421 6.0536 # O_co2 -982 329 18 -0.3256 35.719 30.0675 10.151 # O_co2 -983 329 17 0.6512 34.8933 30.4871 10.8494 # C_co2 -984 329 18 -0.3256 34.0675 30.9067 11.5477 # O_co2 -985 330 18 -0.3256 30.1588 18.0329 18.3383 # O_co2 -986 330 17 0.6512 31.1522 17.6506 17.8772 # C_co2 -987 330 18 -0.3256 32.1456 17.2684 17.4161 # O_co2 -988 331 18 -0.3256 35.2328 3.49779 19.801 # O_co2 -989 331 17 0.6512 35.0069 4.62505 19.6467 # C_co2 -990 331 18 -0.3256 34.781 5.75232 19.4923 # O_co2 -991 332 18 -0.3256 13.0471 30.2397 30.2876 # O_co2 -992 332 17 0.6512 13.5784 30.7167 29.3734 # C_co2 -993 332 18 -0.3256 14.1097 31.1938 28.4592 # O_co2 -994 333 18 -0.3256 33.1395 19.0167 23.1416 # O_co2 -995 333 17 0.6512 32.2529 19.7646 23.1535 # C_co2 -996 333 18 -0.3256 31.3663 20.5125 23.1655 # O_co2 -997 334 18 -0.3256 2.70089 20.6907 27.8268 # O_co2 -998 334 17 0.6512 2.55306 19.9743 26.9265 # C_co2 -999 334 18 -0.3256 2.40523 19.2579 26.0262 # O_co2 -1000 335 18 -0.3256 9.97963 24.1525 32.9494 # O_co2 -1001 335 17 0.6512 11.0307 24.1822 32.4595 # C_co2 -1002 335 18 -0.3256 12.0818 24.2118 31.9697 # O_co2 -1003 336 18 -0.3256 17.6789 27.6967 22.0269 # O_co2 -1004 336 17 0.6512 16.5387 27.9009 21.9637 # C_co2 -1005 336 18 -0.3256 15.3986 28.105 21.9006 # O_co2 -1006 337 18 -0.3256 9.73508 32.8073 20.8418 # O_co2 -1007 337 17 0.6512 9.57367 33.77 21.4685 # C_co2 -1008 337 18 -0.3256 9.41226 34.7327 22.0951 # O_co2 -1009 338 18 -0.3256 9.29371 9.42052 35.7125 # O_co2 -1010 338 17 0.6512 9.34025 9.61342 36.8554 # C_co2 -1011 338 18 -0.3256 9.3868 9.80632 37.9983 # O_co2 -1012 339 18 -0.3256 27.5994 34.3956 19.83 # O_co2 -1013 339 17 0.6512 26.774 34.6982 19.0732 # C_co2 -1014 339 18 -0.3256 25.9486 35.0008 18.3164 # O_co2 -1015 340 18 -0.3256 24.8106 29.9128 34.8843 # O_co2 -1016 340 17 0.6512 24.2176 29.0172 35.3223 # C_co2 -1017 340 18 -0.3256 23.6245 28.1216 35.7603 # O_co2 -1018 341 18 -0.3256 35.3142 27.1108 24.6787 # O_co2 -1019 341 17 0.6512 36.2556 27.655 24.2747 # C_co2 -1020 341 18 -0.3256 37.1971 28.1992 23.8707 # O_co2 -1021 342 18 -0.3256 37.1021 30.2368 16.0947 # O_co2 -1022 342 17 0.6512 36.6318 31.2177 15.6918 # C_co2 -1023 342 18 -0.3256 36.1616 32.1985 15.2889 # O_co2 -1024 343 18 -0.3256 6.70474 22.2031 29.2147 # O_co2 -1025 343 17 0.6512 5.84578 22.982 29.2493 # C_co2 -1026 343 18 -0.3256 4.98682 23.7608 29.2838 # O_co2 -1027 344 18 -0.3256 23.9558 19.2059 24.2717 # O_co2 -1028 344 17 0.6512 23.7576 18.6438 23.2766 # C_co2 -1029 344 18 -0.3256 23.5594 18.0817 22.2814 # O_co2 -1030 345 18 -0.3256 13.7754 2.03645 4.81908 # O_co2 -1031 345 17 0.6512 14.5561 1.62161 5.57006 # C_co2 -1032 345 18 -0.3256 15.3368 1.20677 6.32104 # O_co2 -1033 346 18 -0.3256 22.592 26.0015 12.311 # O_co2 -1034 346 17 0.6512 23.3629 26.3395 13.1091 # C_co2 -1035 346 18 -0.3256 24.1339 26.6775 13.9072 # O_co2 -1036 347 18 -0.3256 4.04131 35.5564 12.0545 # O_co2 -1037 347 17 0.6512 4.20981 35.5663 10.9068 # C_co2 -1038 347 18 -0.3256 4.37832 35.5761 9.75918 # O_co2 -1039 348 18 -0.3256 4.36333 28.892 23.9681 # O_co2 -1040 348 17 0.6512 3.64276 29.4908 24.652 # C_co2 -1041 348 18 -0.3256 2.92218 30.0897 25.3359 # O_co2 -1042 349 18 -0.3256 3.64541 1.24062 36.8296 # O_co2 -1043 349 17 0.6512 2.8685 0.55908 37.3564 # C_co2 -1044 349 18 -0.3256 2.09159 -0.122463 37.8832 # O_co2 -1045 350 18 -0.3256 23.3381 15.7638 25.2211 # O_co2 -1046 350 17 0.6512 22.1805 15.839 25.2144 # C_co2 -1047 350 18 -0.3256 21.023 15.9142 25.2078 # O_co2 -1048 351 18 -0.3256 23.366 25.1125 36.9858 # O_co2 -1049 351 17 0.6512 24.4975 25.3681 36.9854 # C_co2 -1050 351 18 -0.3256 25.629 25.6238 36.9849 # O_co2 -1051 352 18 -0.3256 33.0175 18.6655 27.2124 # O_co2 -1052 352 17 0.6512 34.0806 19.0872 27.0182 # C_co2 -1053 352 18 -0.3256 35.1436 19.5089 26.824 # O_co2 -1054 353 18 -0.3256 7.49196 6.69059 18.5566 # O_co2 -1055 353 17 0.6512 7.36309 5.55089 18.73 # C_co2 -1056 353 18 -0.3256 7.23422 4.41118 18.9034 # O_co2 -1057 354 18 -0.3256 36.9797 13.3579 8.59449 # O_co2 -1058 354 17 0.6512 36.5087 12.9985 9.5918 # C_co2 -1059 354 18 -0.3256 36.0378 12.6391 10.5891 # O_co2 -1060 355 18 -0.3256 10.8374 25.4588 14.2308 # O_co2 -1061 355 17 0.6512 10.0718 25.4562 13.3594 # C_co2 -1062 355 18 -0.3256 9.30618 25.4535 12.4879 # O_co2 -1063 356 18 -0.3256 37.8654 33.3604 22.3511 # O_co2 -1064 356 17 0.6512 38.3212 32.3468 22.6832 # C_co2 -1065 356 18 -0.3256 38.7771 31.3331 23.0152 # O_co2 -1066 357 18 -0.3256 11.2466 13.6875 15.9966 # O_co2 -1067 357 17 0.6512 11.1098 13.3729 17.1047 # C_co2 -1068 357 18 -0.3256 10.9731 13.0583 18.2128 # O_co2 -1069 358 18 -0.3256 36.1692 28.0532 12.4549 # O_co2 -1070 358 17 0.6512 35.3624 27.3187 12.0609 # C_co2 -1071 358 18 -0.3256 34.5556 26.5842 11.6669 # O_co2 -1072 359 18 -0.3256 14.5707 16.5255 3.21626 # O_co2 -1073 359 17 0.6512 14.3589 17.6456 3.43097 # C_co2 -1074 359 18 -0.3256 14.147 18.7657 3.64568 # O_co2 -1075 360 18 -0.3256 37.1671 16.0383 32.2331 # O_co2 -1076 360 17 0.6512 37.2853 14.8846 32.2127 # C_co2 -1077 360 18 -0.3256 37.4036 13.7308 32.1923 # O_co2 -1078 361 18 -0.3256 22.9038 5.51648 37.234 # O_co2 -1079 361 17 0.6512 22.1196 6.33626 37.4761 # C_co2 -1080 361 18 -0.3256 21.3355 7.15605 37.7183 # O_co2 -1081 362 18 -0.3256 35.3022 32.6004 29.1379 # O_co2 -1082 362 17 0.6512 36.172 33.2399 29.5624 # C_co2 -1083 362 18 -0.3256 37.0417 33.8794 29.9869 # O_co2 -1084 363 18 -0.3256 1.53713 34.7526 19.2326 # O_co2 -1085 363 17 0.6512 1.50153 34.2785 18.1745 # C_co2 -1086 363 18 -0.3256 1.46593 33.8044 17.1164 # O_co2 -1087 364 18 -0.3256 7.76146 13.2255 25.9002 # O_co2 -1088 364 17 0.6512 8.10535 12.1829 25.5257 # C_co2 -1089 364 18 -0.3256 8.44923 11.1403 25.1513 # O_co2 -1090 365 18 -0.3256 17.1462 27.2197 3.90727 # O_co2 -1091 365 17 0.6512 18.1678 27.4333 4.41355 # C_co2 -1092 365 18 -0.3256 19.1894 27.6469 4.91983 # O_co2 -1093 366 18 -0.3256 13.0626 8.81555 8.29758 # O_co2 -1094 366 17 0.6512 12.8776 7.68459 8.1178 # C_co2 -1095 366 18 -0.3256 12.6927 6.55363 7.93803 # O_co2 -1096 367 18 -0.3256 7.43208 32.768 4.25508 # O_co2 -1097 367 17 0.6512 7.32773 33.914 4.10839 # C_co2 -1098 367 18 -0.3256 7.22338 35.0599 3.9617 # O_co2 -1099 368 18 -0.3256 30.3199 36.9408 15.8952 # O_co2 -1100 368 17 0.6512 31.2056 37.297 16.5542 # C_co2 -1101 368 18 -0.3256 32.0913 37.6533 17.2132 # O_co2 -1102 369 18 -0.3256 4.24977 24.4015 10.3219 # O_co2 -1103 369 17 0.6512 4.11345 25.5505 10.4049 # C_co2 -1104 369 18 -0.3256 3.97713 26.6995 10.488 # O_co2 -1105 370 18 -0.3256 31.7359 3.07708 33.1956 # O_co2 -1106 370 17 0.6512 30.7881 3.40576 33.7781 # C_co2 -1107 370 18 -0.3256 29.8403 3.73443 34.3605 # O_co2 -1108 371 18 -0.3256 27.4385 25.7467 27.5962 # O_co2 -1109 371 17 0.6512 26.5731 25.8975 26.8386 # C_co2 -1110 371 18 -0.3256 25.7077 26.0483 26.081 # O_co2 -1111 372 18 -0.3256 26.8841 31.7272 15.0102 # O_co2 -1112 372 17 0.6512 27.6287 31.7715 14.1218 # C_co2 -1113 372 18 -0.3256 28.3733 31.8158 13.2335 # O_co2 -1114 373 18 -0.3256 17.8569 34.3042 13.9944 # O_co2 -1115 373 17 0.6512 18.6149 35.1774 14.0869 # C_co2 -1116 373 18 -0.3256 19.3728 36.0506 14.1794 # O_co2 -1117 374 18 -0.3256 21.8397 28.6254 20.7697 # O_co2 -1118 374 17 0.6512 21.4169 29.6649 20.4759 # C_co2 -1119 374 18 -0.3256 20.994 30.7043 20.1822 # O_co2 -1120 375 18 -0.3256 7.79273 12.2094 2.08143 # O_co2 -1121 375 17 0.6512 8.65384 11.7929 2.73766 # C_co2 -1122 375 18 -0.3256 9.51494 11.3764 3.39389 # O_co2 -1123 376 18 -0.3256 16.7189 20.2362 6.39849 # O_co2 -1124 376 17 0.6512 17.4069 21.1687 6.34442 # C_co2 -1125 376 18 -0.3256 18.0948 22.1011 6.29035 # O_co2 -1126 377 18 -0.3256 7.98845 31.1619 17.5567 # O_co2 -1127 377 17 0.6512 6.87119 31.1604 17.2448 # C_co2 -1128 377 18 -0.3256 5.75393 31.1588 16.9328 # O_co2 -1129 378 18 -0.3256 22.8942 4.14418 1.93176 # O_co2 -1130 378 17 0.6512 22.1811 5.05399 2.02872 # C_co2 -1131 378 18 -0.3256 21.4681 5.9638 2.12569 # O_co2 -1132 379 18 -0.3256 33.2346 40.8588 5.52958 # O_co2 -1133 379 17 0.6512 34.0523 40.688 6.33437 # C_co2 -1134 379 18 -0.3256 34.8701 40.5171 7.13916 # O_co2 -1135 380 18 -0.3256 33.2527 20.8326 17.6571 # O_co2 -1136 380 17 0.6512 33.9435 21.2063 16.8035 # C_co2 -1137 380 18 -0.3256 34.6344 21.5801 15.9499 # O_co2 -1138 381 18 -0.3256 0.0977927 22.6706 2.67744 # O_co2 -1139 381 17 0.6512 -1.0529 22.7011 2.53395 # C_co2 -1140 381 18 -0.3256 -2.20358 22.7316 2.39047 # O_co2 -1141 382 18 -0.3256 11.2343 17.8605 14.9278 # O_co2 -1142 382 17 0.6512 10.4918 18.423 15.6191 # C_co2 -1143 382 18 -0.3256 9.7492 18.9854 16.3104 # O_co2 -1144 383 18 -0.3256 31.0344 35.6464 6.97863 # O_co2 -1145 383 17 0.6512 30.5021 35.575 5.95046 # C_co2 -1146 383 18 -0.3256 29.9697 35.5037 4.92229 # O_co2 -1147 384 18 -0.3256 16.1681 38.2092 10.6907 # O_co2 -1148 384 17 0.6512 17.1733 37.7589 11.0543 # C_co2 -1149 384 18 -0.3256 18.1786 37.3086 11.4179 # O_co2 -1150 385 18 -0.3256 9.41896 26.8439 2.366 # O_co2 -1151 385 17 0.6512 9.49562 26.939 3.51955 # C_co2 -1152 385 18 -0.3256 9.57229 27.0342 4.67309 # O_co2 -1153 386 18 -0.3256 5.3141 4.0363 25.0277 # O_co2 -1154 386 17 0.6512 5.86532 3.18779 24.4604 # C_co2 -1155 386 18 -0.3256 6.41655 2.33928 23.8932 # O_co2 -1156 387 18 -0.3256 34.6991 25.3212 33.93 # O_co2 -1157 387 17 0.6512 35.5357 25.5662 34.6953 # C_co2 -1158 387 18 -0.3256 36.3723 25.8112 35.4606 # O_co2 -1159 388 18 -0.3256 11.437 6.28603 24.1839 # O_co2 -1160 388 17 0.6512 10.4962 6.55703 24.806 # C_co2 -1161 388 18 -0.3256 9.55542 6.82803 25.4281 # O_co2 -1162 389 18 -0.3256 32.8428 0.0291117 32.056 # O_co2 -1163 389 17 0.6512 32.0158 -0.38529 31.356 # C_co2 -1164 389 18 -0.3256 31.1889 -0.799691 30.656 # O_co2 -1165 390 18 -0.3256 19.7407 33.9884 32.7274 # O_co2 -1166 390 17 0.6512 19.7775 35.1102 32.4348 # C_co2 -1167 390 18 -0.3256 19.8143 36.2321 32.1422 # O_co2 -1168 391 18 -0.3256 5.38341 37.0421 14.3459 # O_co2 -1169 391 17 0.6512 4.61527 37.8931 14.169 # C_co2 -1170 391 18 -0.3256 3.84714 38.7442 13.9922 # O_co2 -1171 392 18 -0.3256 35.9011 20.8583 19.2954 # O_co2 -1172 392 17 0.6512 35.8942 19.8502 18.7215 # C_co2 -1173 392 18 -0.3256 35.8873 18.8421 18.1477 # O_co2 -1174 393 18 -0.3256 37.0012 15.6716 12.9199 # O_co2 -1175 393 17 0.6512 37.5263 16.5294 13.4978 # C_co2 -1176 393 18 -0.3256 38.0515 17.3873 14.0757 # O_co2 -1177 394 18 -0.3256 34.4657 29.2359 7.77955 # O_co2 -1178 394 17 0.6512 33.5819 29.0911 8.51689 # C_co2 -1179 394 18 -0.3256 32.6982 28.9464 9.25423 # O_co2 -1180 395 18 -0.3256 33.8679 11.3013 37.3219 # O_co2 -1181 395 17 0.6512 34.7929 11.5917 36.6851 # C_co2 -1182 395 18 -0.3256 35.7179 11.8822 36.0482 # O_co2 -1183 396 18 -0.3256 19.3867 21.4131 28.9187 # O_co2 -1184 396 17 0.6512 20.2451 20.6359 28.8504 # C_co2 -1185 396 18 -0.3256 21.1034 19.8586 28.7822 # O_co2 -1186 397 18 -0.3256 31.2286 11.4088 14.1324 # O_co2 -1187 397 17 0.6512 30.8199 12.4036 14.5671 # C_co2 -1188 397 18 -0.3256 30.4111 13.3983 15.0019 # O_co2 -1189 398 18 -0.3256 36.2301 21.9339 33.5525 # O_co2 -1190 398 17 0.6512 36.0601 20.7864 33.5559 # C_co2 -1191 398 18 -0.3256 35.8902 19.6389 33.5594 # O_co2 -1192 399 18 -0.3256 9.20275 13.4103 35.3622 # O_co2 -1193 399 17 0.6512 10.2362 13.648 34.892 # C_co2 -1194 399 18 -0.3256 11.2697 13.8856 34.4218 # O_co2 -1195 400 18 -0.3256 35.404 11.107 2.35503 # O_co2 -1196 400 17 0.6512 35.4356 11.1965 3.51114 # C_co2 -1197 400 18 -0.3256 35.4672 11.2859 4.66726 # O_co2 -1198 401 18 -0.3256 35.2812 34.499 37.3498 # O_co2 -1199 401 17 0.6512 34.2807 33.9467 37.5488 # C_co2 -1200 401 18 -0.3256 33.2802 33.3944 37.7478 # O_co2 -1201 402 18 -0.3256 11.8799 3.0913 1.87914 # O_co2 -1202 402 17 0.6512 11.7971 4.24219 1.99832 # C_co2 -1203 402 18 -0.3256 11.7144 5.39308 2.1175 # O_co2 -1204 403 18 -0.3256 19.3141 9.9333 1.13978 # O_co2 -1205 403 17 0.6512 19.0797 8.81149 0.960321 # C_co2 -1206 403 18 -0.3256 18.8454 7.68968 0.780864 # O_co2 -1207 404 18 -0.3256 17.5526 36.7036 17.3112 # O_co2 -1208 404 17 0.6512 17.9614 37.6991 17.7443 # C_co2 -1209 404 18 -0.3256 18.3702 38.6945 18.1774 # O_co2 -1210 405 18 -0.3256 0.250705 26.9961 37.113 # O_co2 -1211 405 17 0.6512 0.741444 27.4112 36.1473 # C_co2 -1212 405 18 -0.3256 1.23218 27.8264 35.1817 # O_co2 -1213 406 18 -0.3256 14.5041 34.5228 13.986 # O_co2 -1214 406 17 0.6512 14.8013 35.567 13.5773 # C_co2 -1215 406 18 -0.3256 15.0984 36.6112 13.1687 # O_co2 -1216 407 18 -0.3256 21.5637 23.1865 29.8233 # O_co2 -1217 407 17 0.6512 21.7972 23.9315 30.6812 # C_co2 -1218 407 18 -0.3256 22.0306 24.6766 31.5391 # O_co2 -1219 408 18 -0.3256 14.9009 13.8884 25.5976 # O_co2 -1220 408 17 0.6512 14.4726 14.3004 26.5938 # C_co2 -1221 408 18 -0.3256 14.0443 14.7124 27.59 # O_co2 -1222 409 18 -0.3256 23.7581 31.1337 12.6421 # O_co2 -1223 409 17 0.6512 24.6642 31.7409 12.2473 # C_co2 -1224 409 18 -0.3256 25.5703 32.3481 11.8524 # O_co2 -1225 410 18 -0.3256 22.2808 37.7038 20.4508 # O_co2 -1226 410 17 0.6512 21.942 38.0735 19.4048 # C_co2 -1227 410 18 -0.3256 21.6031 38.4432 18.3588 # O_co2 -1228 411 18 -0.3256 29.4888 8.17271 34.0685 # O_co2 -1229 411 17 0.6512 30.3022 8.94167 34.3731 # C_co2 -1230 411 18 -0.3256 31.1155 9.71064 34.6778 # O_co2 -1231 412 18 -0.3256 31.393 16.4589 22.735 # O_co2 -1232 412 17 0.6512 31.1868 16.7645 23.8349 # C_co2 -1233 412 18 -0.3256 30.9806 17.0701 24.9347 # O_co2 -1234 413 18 -0.3256 32.0664 20.5265 0.898729 # O_co2 -1235 413 17 0.6512 33.1857 20.3376 0.659784 # C_co2 -1236 413 18 -0.3256 34.305 20.1487 0.420838 # O_co2 -1237 414 18 -0.3256 8.72024 29.2808 0.444238 # O_co2 -1238 414 17 0.6512 9.34203 29.8932 -0.319925 # C_co2 -1239 414 18 -0.3256 9.96382 30.5056 -1.08409 # O_co2 -1240 415 18 -0.3256 20.895 20.7994 2.51931 # O_co2 -1241 415 17 0.6512 21.1839 21.6708 3.2284 # C_co2 -1242 415 18 -0.3256 21.4728 22.5422 3.93749 # O_co2 -1243 416 18 -0.3256 27.2473 27.792 10.8692 # O_co2 -1244 416 17 0.6512 27.7452 28.7864 10.5392 # C_co2 -1245 416 18 -0.3256 28.2432 29.7808 10.2093 # O_co2 -1246 417 18 -0.3256 15.3825 4.78856 13.8073 # O_co2 -1247 417 17 0.6512 15.8993 5.77915 14.1191 # C_co2 -1248 417 18 -0.3256 16.4162 6.76973 14.4309 # O_co2 -1249 418 18 -0.3256 9.95311 19.0008 20.5659 # O_co2 -1250 418 17 0.6512 11.102 19.1593 20.5873 # C_co2 -1251 418 18 -0.3256 12.251 19.3177 20.6088 # O_co2 -1252 419 18 -0.3256 28.5751 26.0529 18.5645 # O_co2 -1253 419 17 0.6512 29.2432 26.8415 18.038 # C_co2 -1254 419 18 -0.3256 29.9114 27.6302 17.5115 # O_co2 -1255 420 18 -0.3256 19.7853 9.34544 4.62172 # O_co2 -1256 420 17 0.6512 20.7465 9.22555 3.98349 # C_co2 -1257 420 18 -0.3256 21.7077 9.10565 3.34526 # O_co2 -1258 421 18 -0.3256 24.3153 35.8749 6.14825 # O_co2 -1259 421 17 0.6512 23.3986 35.1832 6.31211 # C_co2 -1260 421 18 -0.3256 22.4819 34.4915 6.47598 # O_co2 -1261 422 18 -0.3256 10.1551 37.8262 8.1756 # O_co2 -1262 422 17 0.6512 9.27783 37.5908 7.45409 # C_co2 -1263 422 18 -0.3256 8.40057 37.3554 6.73257 # O_co2 -1264 423 18 -0.3256 7.50816 13.4048 8.11833 # O_co2 -1265 423 17 0.6512 8.4575 14.0564 8.25905 # C_co2 -1266 423 18 -0.3256 9.40685 14.708 8.39977 # O_co2 -1267 424 18 -0.3256 30.422 22.4962 13.3837 # O_co2 -1268 424 17 0.6512 30.8896 21.87 12.5265 # C_co2 -1269 424 18 -0.3256 31.3573 21.2437 11.6693 # O_co2 -1270 425 18 -0.3256 3.99176 10.4937 14.7737 # O_co2 -1271 425 17 0.6512 3.35735 11.2118 15.4275 # C_co2 -1272 425 18 -0.3256 2.72294 11.93 16.0812 # O_co2 -1273 426 18 -0.3256 18.4518 33.7978 18.2193 # O_co2 -1274 426 17 0.6512 18.0251 32.9963 17.4974 # C_co2 -1275 426 18 -0.3256 17.5985 32.1947 16.7755 # O_co2 -1276 427 18 -0.3256 30.746 32.2109 23.7895 # O_co2 -1277 427 17 0.6512 29.9389 32.2718 22.9586 # C_co2 -1278 427 18 -0.3256 29.1318 32.3327 22.1276 # O_co2 -1279 428 18 -0.3256 23.2623 12.2661 29.1902 # O_co2 -1280 428 17 0.6512 24.0426 11.4081 29.213 # C_co2 -1281 428 18 -0.3256 24.8229 10.55 29.2358 # O_co2 -1282 429 18 -0.3256 37.5373 33.7107 34.0277 # O_co2 -1283 429 17 0.6512 37.4684 34.8196 34.3614 # C_co2 -1284 429 18 -0.3256 37.3995 35.9284 34.695 # O_co2 -1285 430 18 -0.3256 9.97286 28.6902 33.3269 # O_co2 -1286 430 17 0.6512 10.2122 29.824 33.3809 # C_co2 -1287 430 18 -0.3256 10.4516 30.9577 33.4348 # O_co2 -1288 431 18 -0.3256 17.4408 24.6261 24.4482 # O_co2 -1289 431 17 0.6512 16.7891 23.6702 24.533 # C_co2 -1290 431 18 -0.3256 16.1375 22.7143 24.6177 # O_co2 -1291 432 18 -0.3256 4.61284 12.4441 12.4265 # O_co2 -1292 432 17 0.6512 5.05168 11.3745 12.5205 # C_co2 -1293 432 18 -0.3256 5.49053 10.3048 12.6146 # O_co2 -1294 433 18 -0.3256 6.52094 8.53324 5.79972 # O_co2 -1295 433 17 0.6512 6.04484 8.91256 4.81227 # C_co2 -1296 433 18 -0.3256 5.56875 9.29188 3.82482 # O_co2 -1297 434 18 -0.3256 15.7013 26.7321 33.0933 # O_co2 -1298 434 17 0.6512 15.6752 25.8553 33.8524 # C_co2 -1299 434 18 -0.3256 15.6491 24.9786 34.6115 # O_co2 -1300 435 18 -0.3256 16.1373 3.32517 3.45038 # O_co2 -1301 435 17 0.6512 16.0756 4.18029 4.23177 # C_co2 -1302 435 18 -0.3256 16.0139 5.03541 5.01316 # O_co2 -1303 436 18 -0.3256 10.0857 23.4537 22.9335 # O_co2 -1304 436 17 0.6512 10.2868 24.5224 22.5298 # C_co2 -1305 436 18 -0.3256 10.488 25.5911 22.1261 # O_co2 -1306 437 18 -0.3256 14.7136 2.27373 15.3779 # O_co2 -1307 437 17 0.6512 14.9784 1.2359 15.8233 # C_co2 -1308 437 18 -0.3256 15.2433 0.198061 16.2686 # O_co2 -1309 438 18 -0.3256 17.3721 22.3762 31.8126 # O_co2 -1310 438 17 0.6512 18.4212 22.823 32.0254 # C_co2 -1311 438 18 -0.3256 19.4704 23.2699 32.2382 # O_co2 -1312 439 18 -0.3256 3.79957 31.6196 33.271 # O_co2 -1313 439 17 0.6512 3.58818 32.6571 33.7449 # C_co2 -1314 439 18 -0.3256 3.37679 33.6946 34.2187 # O_co2 -1315 440 18 -0.3256 6.27484 36.436 32.6654 # O_co2 -1316 440 17 0.6512 6.20999 37.2515 31.843 # C_co2 -1317 440 18 -0.3256 6.14514 38.067 31.0206 # O_co2 -1318 441 18 -0.3256 8.93595 18.7519 34.9272 # O_co2 -1319 441 17 0.6512 9.38885 17.684 34.9179 # C_co2 -1320 441 18 -0.3256 9.84174 16.6161 34.9086 # O_co2 -1321 442 18 -0.3256 33.5481 31.4589 20.6289 # O_co2 -1322 442 17 0.6512 33.7129 31.0841 21.7142 # C_co2 -1323 442 18 -0.3256 33.8777 30.7092 22.7995 # O_co2 -1324 443 18 -0.3256 34.2839 35.7597 25.1952 # O_co2 -1325 443 17 0.6512 35.3742 36.1558 25.2009 # C_co2 -1326 443 18 -0.3256 36.4644 36.552 25.2066 # O_co2 -1327 444 18 -0.3256 27.43 16.7874 0.419288 # O_co2 -1328 444 17 0.6512 26.7277 15.993 0.88971 # C_co2 -1329 444 18 -0.3256 26.0255 15.1986 1.36013 # O_co2 -1330 445 18 -0.3256 21.8205 3.62825 8.1745 # O_co2 -1331 445 17 0.6512 21.267 4.62906 7.9807 # C_co2 -1332 445 18 -0.3256 20.7134 5.62986 7.78691 # O_co2 -1333 446 18 -0.3256 5.75847 31.568 21.1792 # O_co2 -1334 446 17 0.6512 6.20718 32.4301 21.8124 # C_co2 -1335 446 18 -0.3256 6.65589 33.2923 22.4456 # O_co2 -1336 447 18 -0.3256 12.5059 24.2695 25.0772 # O_co2 -1337 447 17 0.6512 13.2568 24.4472 25.9433 # C_co2 -1338 447 18 -0.3256 14.0078 24.6249 26.8094 # O_co2 -1339 448 18 -0.3256 14.8528 31.6919 16.644 # O_co2 -1340 448 17 0.6512 13.7637 31.7951 16.2585 # C_co2 -1341 448 18 -0.3256 12.6745 31.8983 15.8729 # O_co2 -1342 449 18 -0.3256 34.2233 7.29715 16.976 # O_co2 -1343 449 17 0.6512 34.2977 6.84927 15.9086 # C_co2 -1344 449 18 -0.3256 34.3722 6.40138 14.8411 # O_co2 -1345 450 18 -0.3256 7.38104 18.5069 4.6917 # O_co2 -1346 450 17 0.6512 6.44579 18.8753 5.27067 # C_co2 -1347 450 18 -0.3256 5.51053 19.2436 5.84965 # O_co2 -1348 451 18 -0.3256 16.3623 4.17344 8.14865 # O_co2 -1349 451 17 0.6512 15.3855 3.70065 8.55859 # C_co2 -1350 451 18 -0.3256 14.4088 3.22786 8.96853 # O_co2 -1351 452 18 -0.3256 22.0988 21.0097 32.5229 # O_co2 -1352 452 17 0.6512 21.0534 20.5175 32.6251 # C_co2 -1353 452 18 -0.3256 20.008 20.0253 32.7273 # O_co2 -1354 453 18 -0.3256 27.199 23.8378 16.4914 # O_co2 -1355 453 17 0.6512 27.036 22.7661 16.0784 # C_co2 -1356 453 18 -0.3256 26.873 21.6944 15.6654 # O_co2 -1357 454 18 -0.3256 35.6873 5.4957 7.86982 # O_co2 -1358 454 17 0.6512 36.7397 5.03271 7.71608 # C_co2 -1359 454 18 -0.3256 37.7921 4.56971 7.56235 # O_co2 -1360 455 18 -0.3256 1.12178 9.52259 28.139 # O_co2 -1361 455 17 0.6512 0.00540036 9.43819 27.8354 # C_co2 -1362 455 18 -0.3256 -1.11098 9.3538 27.5318 # O_co2 -1363 456 18 -0.3256 22.4058 2.90728 15.3249 # O_co2 -1364 456 17 0.6512 21.3643 3.3978 15.4672 # C_co2 -1365 456 18 -0.3256 20.3228 3.88833 15.6096 # O_co2 -1366 457 18 -0.3256 27.4683 37.0043 37.3633 # O_co2 -1367 457 17 0.6512 26.7281 37.2241 36.4976 # C_co2 -1368 457 18 -0.3256 25.988 37.444 35.6319 # O_co2 -1369 458 18 -0.3256 37.9047 23.3379 17.0371 # O_co2 -1370 458 17 0.6512 36.7976 23.6629 17.157 # C_co2 -1371 458 18 -0.3256 35.6905 23.9879 17.277 # O_co2 -1372 459 18 -0.3256 25.6894 28.5622 2.25505 # O_co2 -1373 459 17 0.6512 26.3464 29.455 2.59672 # C_co2 -1374 459 18 -0.3256 27.0034 30.3479 2.93839 # O_co2 -1375 460 18 -0.3256 27.9847 19.723 6.39168 # O_co2 -1376 460 17 0.6512 27.9357 20.7729 6.88246 # C_co2 -1377 460 18 -0.3256 27.8867 21.8229 7.37323 # O_co2 -1378 461 18 -0.3256 3.97469 35.6165 36.891 # O_co2 -1379 461 17 0.6512 3.77874 36.0223 35.8221 # C_co2 -1380 461 18 -0.3256 3.5828 36.4281 34.7532 # O_co2 -1381 462 18 -0.3256 24.2626 14.0867 17.7535 # O_co2 -1382 462 17 0.6512 23.8457 13.0542 17.4285 # C_co2 -1383 462 18 -0.3256 23.4287 12.0217 17.1035 # O_co2 -1384 463 18 -0.3256 13.3809 11.6901 32.222 # O_co2 -1385 463 17 0.6512 13.7216 12.5816 32.8814 # C_co2 -1386 463 18 -0.3256 14.0624 13.473 33.5408 # O_co2 -1387 464 18 -0.3256 10.4357 11.4628 21.6236 # O_co2 -1388 464 17 0.6512 11.4611 11.9799 21.7873 # C_co2 -1389 464 18 -0.3256 12.4865 12.497 21.9511 # O_co2 -1390 465 18 -0.3256 28.3862 38.211 32.8632 # O_co2 -1391 465 17 0.6512 29.0681 38.5752 33.728 # C_co2 -1392 465 18 -0.3256 29.75 38.9394 34.5929 # O_co2 -1393 466 18 -0.3256 9.15488 6.78436 10.4723 # O_co2 -1394 466 17 0.6512 8.96855 5.65851 10.6805 # C_co2 -1395 466 18 -0.3256 8.78223 4.53267 10.8887 # O_co2 -1396 467 18 -0.3256 3.62336 5.74108 32.4009 # O_co2 -1397 467 17 0.6512 4.55924 5.78207 31.7167 # C_co2 -1398 467 18 -0.3256 5.49512 5.82306 31.0326 # O_co2 -1399 468 18 -0.3256 16.8127 11.5114 32.6905 # O_co2 -1400 468 17 0.6512 17.2438 12.1319 31.8104 # C_co2 -1401 468 18 -0.3256 17.6749 12.7524 30.9302 # O_co2 -1402 469 18 -0.3256 22.0146 1.3352 10.8856 # O_co2 -1403 469 17 0.6512 21.0093 1.34458 10.3069 # C_co2 -1404 469 18 -0.3256 20.0039 1.35397 9.72827 # O_co2 -1405 470 18 -0.3256 9.67056 38.3339 37.1705 # O_co2 -1406 470 17 0.6512 8.51113 38.3331 37.2069 # C_co2 -1407 470 18 -0.3256 7.3517 38.3323 37.2433 # O_co2 -1408 471 18 -0.3256 8.35808 27.2576 30.7883 # O_co2 -1409 471 17 0.6512 8.71818 26.9771 29.7219 # C_co2 -1410 471 18 -0.3256 9.07828 26.6966 28.6555 # O_co2 -1411 472 18 -0.3256 13.7709 37.7065 37.333 # O_co2 -1412 472 17 0.6512 13.3521 37.5244 36.2667 # C_co2 -1413 472 18 -0.3256 12.9333 37.3424 35.2004 # O_co2 -1414 473 18 -0.3256 8.37783 13.0617 29.9806 # O_co2 -1415 473 17 0.6512 8.91901 12.1973 29.4278 # C_co2 -1416 473 18 -0.3256 9.46019 11.333 28.8749 # O_co2 -1417 474 18 -0.3256 5.70523 11.7496 6.51543 # O_co2 -1418 474 17 0.6512 4.91575 12.4902 6.09851 # C_co2 -1419 474 18 -0.3256 4.12627 13.2308 5.68158 # O_co2 -1420 475 18 -0.3256 36.0916 37.2708 6.10953 # O_co2 -1421 475 17 0.6512 35.0041 36.9707 6.37978 # C_co2 -1422 475 18 -0.3256 33.9167 36.6705 6.65002 # O_co2 -1423 476 18 -0.3256 26.157 35.4811 30.1412 # O_co2 -1424 476 17 0.6512 25.5419 36.3062 30.6764 # C_co2 -1425 476 18 -0.3256 24.9268 37.1313 31.2116 # O_co2 -1426 477 18 -0.3256 2.49081 3.36695 15.7756 # O_co2 -1427 477 17 0.6512 3.37508 4.036 15.435 # C_co2 -1428 477 18 -0.3256 4.25935 4.70505 15.0943 # O_co2 -1429 478 18 -0.3256 10.4268 34.6354 32.6966 # O_co2 -1430 478 17 0.6512 11.2509 35.4505 32.7436 # C_co2 -1431 478 18 -0.3256 12.075 36.2655 32.7907 # O_co2 -1432 479 18 -0.3256 20.9225 32.0872 11.8576 # O_co2 -1433 479 17 0.6512 20.6072 33.2013 11.787 # C_co2 -1434 479 18 -0.3256 20.292 34.3154 11.7164 # O_co2 -1435 480 18 -0.3256 32.5258 24.5028 24.0554 # O_co2 -1436 480 17 0.6512 31.8738 24.801 24.9673 # C_co2 -1437 480 18 -0.3256 31.2219 25.0992 25.8793 # O_co2 -1438 481 18 -0.3256 23.3084 37.0913 37.8954 # O_co2 -1439 481 17 0.6512 22.2479 37.0307 37.4293 # C_co2 -1440 481 18 -0.3256 21.1874 36.9702 36.9632 # O_co2 -1441 482 18 -0.3256 17.881 36.2919 21.6383 # O_co2 -1442 482 17 0.6512 18.4177 37.3104 21.7803 # C_co2 -1443 482 18 -0.3256 18.9543 38.329 21.9222 # O_co2 -1444 483 18 -0.3256 7.32971 10.2184 19.3109 # O_co2 -1445 483 17 0.6512 8.43679 9.95431 19.0868 # C_co2 -1446 483 18 -0.3256 9.54387 9.69024 18.8626 # O_co2 -1447 484 18 -0.3256 25.487 18.429 27.577 # O_co2 -1448 484 17 0.6512 26.4213 18.7762 26.9836 # C_co2 -1449 484 18 -0.3256 27.3556 19.1234 26.3902 # O_co2 -1450 485 18 -0.3256 13.5592 24.4773 12.1814 # O_co2 -1451 485 17 0.6512 14.2191 23.5871 11.8383 # C_co2 -1452 485 18 -0.3256 14.879 22.6969 11.4953 # O_co2 -1453 486 18 -0.3256 34.5893 8.02629 23.6099 # O_co2 -1454 486 17 0.6512 33.5074 8.1776 24 # C_co2 -1455 486 18 -0.3256 32.4255 8.3289 24.3901 # O_co2 -1456 487 18 -0.3256 0.15856 32.8493 1.30669 # O_co2 -1457 487 17 0.6512 0.0246179 33.3618 0.274683 # C_co2 -1458 487 18 -0.3256 -0.109324 33.8743 -0.75732 # O_co2 -1459 488 18 -0.3256 5.50754 9.27856 34.0701 # O_co2 -1460 488 17 0.6512 5.78777 8.15825 34.1795 # C_co2 -1461 488 18 -0.3256 6.068 7.03794 34.289 # O_co2 -1462 489 18 -0.3256 27.1989 32.2136 35.0848 # O_co2 -1463 489 17 0.6512 27.4205 31.6343 34.1045 # C_co2 -1464 489 18 -0.3256 27.6421 31.0551 33.1242 # O_co2 -1465 490 18 -0.3256 16.9572 26.0491 27.8174 # O_co2 -1466 490 17 0.6512 17.6388 26.7154 28.4785 # C_co2 -1467 490 18 -0.3256 18.3203 27.3817 29.1397 # O_co2 -1468 491 18 -0.3256 1.63978 28.7333 21.4586 # O_co2 -1469 491 17 0.6512 2.64858 28.775 20.8874 # C_co2 -1470 491 18 -0.3256 3.65738 28.8167 20.3163 # O_co2 -1471 492 18 -0.3256 17.3698 19.795 13.872 # O_co2 -1472 492 17 0.6512 16.2787 19.4082 13.9468 # C_co2 -1473 492 18 -0.3256 15.1877 19.0215 14.0216 # O_co2 -1474 493 18 -0.3256 21.1496 29.3763 37.9243 # O_co2 -1475 493 17 0.6512 21.6137 30.4253 38.0969 # C_co2 -1476 493 18 -0.3256 22.0779 31.4743 38.2695 # O_co2 -1477 494 18 -0.3256 20.6009 34.7011 24.4402 # O_co2 -1478 494 17 0.6512 20.9497 34.1518 23.4799 # C_co2 -1479 494 18 -0.3256 21.2984 33.6024 22.5196 # O_co2 -1480 495 18 -0.3256 0.210811 17.9868 9.93792 # O_co2 -1481 495 17 0.6512 0.711339 17.3229 10.7468 # C_co2 -1482 495 18 -0.3256 1.21187 16.6589 11.5556 # O_co2 -1483 496 18 -0.3256 17.2464 32.228 8.87674 # O_co2 -1484 496 17 0.6512 18.2078 31.5944 8.73564 # C_co2 -1485 496 18 -0.3256 19.1692 30.9608 8.59454 # O_co2 -1486 497 18 -0.3256 29.0642 3.42256 6.83415 # O_co2 -1487 497 17 0.6512 29.1983 4.0217 5.84994 # C_co2 -1488 497 18 -0.3256 29.3323 4.62084 4.86574 # O_co2 -1489 498 18 -0.3256 36.2621 32.7997 19.8248 # O_co2 -1490 498 17 0.6512 36.3787 31.6909 20.1449 # C_co2 -1491 498 18 -0.3256 36.4953 30.582 20.465 # O_co2 -1492 499 18 -0.3256 6.21438 9.77033 28.8162 # O_co2 -1493 499 17 0.6512 5.73231 9.75369 29.8712 # C_co2 -1494 499 18 -0.3256 5.25025 9.73706 30.9262 # O_co2 -1495 500 18 -0.3256 2.82846 3.78675 27.3033 # O_co2 -1496 500 17 0.6512 2.97426 3.42439 28.3956 # C_co2 -1497 500 18 -0.3256 3.12006 3.06202 29.4878 # O_co2 -1498 501 18 -0.3256 30.6557 38.01 24.7662 # O_co2 -1499 501 17 0.6512 30.5233 39.1465 24.5753 # C_co2 -1500 501 18 -0.3256 30.3909 40.283 24.3844 # O_co2 -1501 502 18 -0.3256 24.7601 19.2334 33.8267 # O_co2 -1502 502 17 0.6512 25.0938 18.7006 34.8016 # C_co2 -1503 502 18 -0.3256 25.4275 18.1678 35.7765 # O_co2 -1504 503 18 -0.3256 28.8892 34.7654 9.58116 # O_co2 -1505 503 17 0.6512 28.5662 33.6566 9.47276 # C_co2 -1506 503 18 -0.3256 28.2432 32.5478 9.36437 # O_co2 -1507 504 18 -0.3256 0.335032 11.7581 35.6183 # O_co2 -1508 504 17 0.6512 1.06301 12.2938 34.8912 # C_co2 -1509 504 18 -0.3256 1.79099 12.8295 34.1641 # O_co2 -1510 505 18 -0.3256 32.1663 3.45953 9.63193 # O_co2 -1511 505 17 0.6512 32.0791 2.54823 8.91952 # C_co2 -1512 505 18 -0.3256 31.9919 1.63694 8.20711 # O_co2 -1513 506 18 -0.3256 21.8914 5.12401 13.1252 # O_co2 -1514 506 17 0.6512 21.0525 4.41219 12.7576 # C_co2 -1515 506 18 -0.3256 20.2136 3.70037 12.39 # O_co2 -1516 507 18 -0.3256 15.8285 24.2912 7.03814 # O_co2 -1517 507 17 0.6512 15.3093 23.3439 6.61533 # C_co2 -1518 507 18 -0.3256 14.7901 22.3967 6.19253 # O_co2 -1519 508 18 -0.3256 30.14 21.2893 27.3419 # O_co2 -1520 508 17 0.6512 29.7322 21.439 26.2663 # C_co2 -1521 508 18 -0.3256 29.3244 21.5887 25.1907 # O_co2 -1522 509 18 -0.3256 22.8364 18.3285 4.20318 # O_co2 -1523 509 17 0.6512 22.6776 18.0244 3.09509 # C_co2 -1524 509 18 -0.3256 22.5188 17.7202 1.987 # O_co2 -1525 510 18 -0.3256 32.1613 32.11 9.5225 # O_co2 -1526 510 17 0.6512 31.6508 32.6206 10.4304 # C_co2 -1527 510 18 -0.3256 31.1402 33.1312 11.3382 # O_co2 -1528 511 18 -0.3256 8.82328 30.054 3.77128 # O_co2 -1529 511 17 0.6512 7.77215 30.0708 3.28094 # C_co2 -1530 511 18 -0.3256 6.72101 30.0876 2.7906 # O_co2 -1531 512 18 -0.3256 30.9058 14.4922 8.23303 # O_co2 -1532 512 17 0.6512 30.3744 13.603 7.71082 # C_co2 -1533 512 18 -0.3256 29.843 12.7139 7.18861 # O_co2 -1534 513 18 -0.3256 5.39579 18.3433 27.6653 # O_co2 -1535 513 17 0.6512 6.00458 17.5777 27.0418 # C_co2 -1536 513 18 -0.3256 6.61338 16.8121 26.4182 # O_co2 -1537 514 18 -0.3256 16.3346 19.591 16.8314 # O_co2 -1538 514 17 0.6512 17.2689 18.9872 16.5023 # C_co2 -1539 514 18 -0.3256 18.2031 18.3834 16.1732 # O_co2 -1540 515 18 -0.3256 21.5264 30.6048 6.28833 # O_co2 -1541 515 17 0.6512 22.0368 29.8666 7.0233 # C_co2 -1542 515 18 -0.3256 22.5472 29.1284 7.75826 # O_co2 -1543 516 18 -0.3256 30.1053 28.7548 30.0624 # O_co2 -1544 516 17 0.6512 29.6526 29.1673 29.0773 # C_co2 -1545 516 18 -0.3256 29.2 29.5798 28.0921 # O_co2 -1546 517 18 -0.3256 31.1414 36.0384 37.6452 # O_co2 -1547 517 17 0.6512 32.0172 36.355 36.9537 # C_co2 -1548 517 18 -0.3256 32.893 36.6717 36.2621 # O_co2 -1549 518 18 -0.3256 12.2496 24.152 5.96735 # O_co2 -1550 518 17 0.6512 11.6119 24.957 6.50681 # C_co2 -1551 518 18 -0.3256 10.9743 25.762 7.04627 # O_co2 -1552 519 18 -0.3256 37.4066 5.52678 15.8841 # O_co2 -1553 519 17 0.6512 37.0561 4.78582 15.0632 # C_co2 -1554 519 18 -0.3256 36.7057 4.04485 14.2424 # O_co2 -1555 520 18 -0.3256 2.12872 14.0515 23.3156 # O_co2 -1556 520 17 0.6512 1.88062 14.4277 22.2467 # C_co2 -1557 520 18 -0.3256 1.63253 14.804 21.1778 # O_co2 -1558 521 18 -0.3256 16.2996 31.0909 5.79641 # O_co2 -1559 521 17 0.6512 15.2557 30.8452 6.23861 # C_co2 -1560 521 18 -0.3256 14.2118 30.5995 6.68081 # O_co2 -1561 522 18 -0.3256 3.88758 35.5812 22.3812 # O_co2 -1562 522 17 0.6512 3.43654 34.5613 22.7002 # C_co2 -1563 522 18 -0.3256 2.9855 33.5413 23.0193 # O_co2 -1564 523 18 -0.3256 18.0026 1.34759 15.686 # O_co2 -1565 523 17 0.6512 18.9944 0.75179 15.6017 # C_co2 -1566 523 18 -0.3256 19.9861 0.155986 15.5175 # O_co2 -1567 524 18 -0.3256 0.343153 2.47691 30.6264 # O_co2 -1568 524 17 0.6512 0.395518 2.55432 31.7826 # C_co2 -1569 524 18 -0.3256 0.447882 2.63173 32.9389 # O_co2 -1570 525 18 -0.3256 7.87873 32.4784 36.9298 # O_co2 -1571 525 17 0.6512 7.4792 31.5624 36.3409 # C_co2 -1572 525 18 -0.3256 7.07968 30.6463 35.7519 # O_co2 -1573 526 18 -0.3256 34.5325 34.2067 2.21495 # O_co2 -1574 526 17 0.6512 35.1932 33.5181 2.87451 # C_co2 -1575 526 18 -0.3256 35.8538 32.8295 3.53407 # O_co2 -1576 527 18 -0.3256 1.3461 23.7947 27.5971 # O_co2 -1577 527 17 0.6512 1.61692 23.334 28.6267 # C_co2 -1578 527 18 -0.3256 1.88775 22.8734 29.6563 # O_co2 -1579 528 18 -0.3256 30.6691 22.1179 4.94202 # O_co2 -1580 528 17 0.6512 30.3955 21.4368 4.04383 # C_co2 -1581 528 18 -0.3256 30.1219 20.7556 3.14564 # O_co2 -1582 529 18 -0.3256 37.7821 18.2019 28.1776 # O_co2 -1583 529 17 0.6512 36.8559 18.0759 28.8645 # C_co2 -1584 529 18 -0.3256 35.9297 17.9498 29.5515 # O_co2 -1585 530 18 -0.3256 20.8453 22.3626 16.141 # O_co2 -1586 530 17 0.6512 21.6238 21.6118 16.5603 # C_co2 -1587 530 18 -0.3256 22.4023 20.861 16.9796 # O_co2 -1588 531 18 -0.3256 33.7699 0.61788 12.5168 # O_co2 -1589 531 17 0.6512 34.641 0.669656 13.281 # C_co2 -1590 531 18 -0.3256 35.5122 0.721432 14.0452 # O_co2 -1591 532 18 -0.3256 12.2942 12.5869 13.7372 # O_co2 -1592 532 17 0.6512 13.19 11.8979 13.9986 # C_co2 -1593 532 18 -0.3256 14.0859 11.2089 14.26 # O_co2 -1594 533 18 -0.3256 26.518 23.2393 19.9044 # O_co2 -1595 533 17 0.6512 27.3339 22.6335 19.3451 # C_co2 -1596 533 18 -0.3256 28.1498 22.0277 18.7857 # O_co2 -1597 534 18 -0.3256 16.0297 31.67 19.6839 # O_co2 -1598 534 17 0.6512 15.0611 31.4135 20.2683 # C_co2 -1599 534 18 -0.3256 14.0925 31.1569 20.8528 # O_co2 -1600 535 18 -0.3256 23.7105 24.1641 15.5809 # O_co2 -1601 535 17 0.6512 22.8978 24.8492 16.0454 # C_co2 -1602 535 18 -0.3256 22.085 25.5342 16.5099 # O_co2 -1603 536 18 -0.3256 31.8224 23.8872 32.2534 # O_co2 -1604 536 17 0.6512 32.5531 23.1705 32.7992 # C_co2 -1605 536 18 -0.3256 33.2839 22.4538 33.345 # O_co2 -1606 537 18 -0.3256 2.8931 25.8059 19.3043 # O_co2 -1607 537 17 0.6512 1.77563 26.0323 19.5178 # C_co2 -1608 537 18 -0.3256 0.658155 26.2588 19.7313 # O_co2 -1609 538 18 -0.3256 28.2638 27.4522 7.81247 # O_co2 -1610 538 17 0.6512 28.8721 26.5009 7.54671 # C_co2 -1611 538 18 -0.3256 29.4803 25.5496 7.28095 # O_co2 -1612 539 18 -0.3256 4.70063 31.5383 4.92469 # O_co2 -1613 539 17 0.6512 4.0627 31.0389 5.75492 # C_co2 -1614 539 18 -0.3256 3.42476 30.5396 6.58516 # O_co2 -1615 540 18 -0.3256 11.8351 26.4722 28.7446 # O_co2 -1616 540 17 0.6512 12.9144 26.8934 28.6869 # C_co2 -1617 540 18 -0.3256 13.9937 27.3146 28.6293 # O_co2 -1618 541 18 -0.3256 0.913882 11.83 18.1931 # O_co2 -1619 541 17 0.6512 0.35229 11.5471 17.2183 # C_co2 -1620 541 18 -0.3256 -0.209302 11.2642 16.2436 # O_co2 -1621 542 18 -0.3256 6.57336 3.56821 27.6481 # O_co2 -1622 542 17 0.6512 7.19409 4.22634 26.9221 # C_co2 -1623 542 18 -0.3256 7.81482 4.88446 26.196 # O_co2 -1624 543 18 -0.3256 31.1881 34.9088 32.8907 # O_co2 -1625 543 17 0.6512 30.1491 34.9764 32.3794 # C_co2 -1626 543 18 -0.3256 29.1101 35.0441 31.868 # O_co2 -1627 544 18 -0.3256 32.9046 26.8899 5.62226 # O_co2 -1628 544 17 0.6512 32.9244 26.311 6.6273 # C_co2 -1629 544 18 -0.3256 32.9441 25.7322 7.63234 # O_co2 -1630 545 18 -0.3256 11.2975 9.05648 14.7159 # O_co2 -1631 545 17 0.6512 11.6677 8.86677 15.7987 # C_co2 -1632 545 18 -0.3256 12.0378 8.67706 16.8816 # O_co2 -1633 546 18 -0.3256 30.261 0.929085 27.8327 # O_co2 -1634 546 17 0.6512 30.3635 1.69896 28.6943 # C_co2 -1635 546 18 -0.3256 30.466 2.46884 29.5559 # O_co2 -1636 547 18 -0.3256 35.5946 23.7587 5.81681 # O_co2 -1637 547 17 0.6512 34.7147 24.0199 5.10744 # C_co2 -1638 547 18 -0.3256 33.8349 24.2811 4.39807 # O_co2 -1639 548 18 -0.3256 27.1865 5.50323 37.3341 # O_co2 -1640 548 17 0.6512 27.5658 4.52022 37.8193 # C_co2 -1641 548 18 -0.3256 27.945 3.53721 38.3046 # O_co2 -1642 549 18 -0.3256 21.8502 25.1984 24.9938 # O_co2 -1643 549 17 0.6512 21.0328 24.5833 25.5408 # C_co2 -1644 549 18 -0.3256 20.2155 23.9682 26.0878 # O_co2 -1645 550 18 -0.3256 17.9123 2.12112 12.6808 # O_co2 -1646 550 17 0.6512 17.0302 2.48403 12.0206 # C_co2 -1647 550 18 -0.3256 16.1481 2.84694 11.3605 # O_co2 -1648 551 18 -0.3256 18.6277 15.0138 10.1872 # O_co2 -1649 551 17 0.6512 17.7859 14.6224 10.8827 # C_co2 -1650 551 18 -0.3256 16.944 14.231 11.5782 # O_co2 -1651 552 18 -0.3256 18.2323 17.8523 38.2871 # O_co2 -1652 552 17 0.6512 18.3726 17.8073 37.1365 # C_co2 -1653 552 18 -0.3256 18.5129 17.7623 35.9859 # O_co2 -1654 553 18 -0.3256 7.52238 26.5944 21.5216 # O_co2 -1655 553 17 0.6512 6.97845 26.0997 22.4189 # C_co2 -1656 553 18 -0.3256 6.43452 25.6051 23.3161 # O_co2 -1657 554 18 -0.3256 37.747 4.35413 1.34897 # O_co2 -1658 554 17 0.6512 36.9546 4.57929 0.532227 # C_co2 -1659 554 18 -0.3256 36.1623 4.80446 -0.284517 # O_co2 -1660 555 18 -0.3256 29.1978 10.7384 16.7123 # O_co2 -1661 555 17 0.6512 28.423 11.3324 16.0858 # C_co2 -1662 555 18 -0.3256 27.6482 11.9263 15.4593 # O_co2 -1663 556 18 -0.3256 12.8113 30.6211 1.57736 # O_co2 -1664 556 17 0.6512 13.8811 30.5139 2.01287 # C_co2 -1665 556 18 -0.3256 14.9509 30.4067 2.44837 # O_co2 -1666 557 18 -0.3256 8.23791 10.2623 10.2983 # O_co2 -1667 557 17 0.6512 7.27958 9.70647 9.9544 # C_co2 -1668 557 18 -0.3256 6.32125 9.15063 9.61055 # O_co2 -1669 558 18 -0.3256 7.93212 0.25791 20.0705 # O_co2 -1670 558 17 0.6512 7.01166 0.357269 20.7695 # C_co2 -1671 558 18 -0.3256 6.09119 0.456629 21.4684 # O_co2 -1672 559 18 -0.3256 24.1336 6.59818 19.154 # O_co2 -1673 559 17 0.6512 23.0371 6.97402 19.1078 # C_co2 -1674 559 18 -0.3256 21.9407 7.34986 19.0617 # O_co2 -1675 560 18 -0.3256 16.6315 0.164675 27.2656 # O_co2 -1676 560 17 0.6512 17.3612 0.544872 26.4479 # C_co2 -1677 560 18 -0.3256 18.0909 0.925068 25.6302 # O_co2 -1678 561 18 -0.3256 27.5479 6.26667 15.778 # O_co2 -1679 561 17 0.6512 27.1259 6.96516 16.6024 # C_co2 -1680 561 18 -0.3256 26.704 7.66366 17.4268 # O_co2 -1681 562 18 -0.3256 0.964584 8.84231 0.763238 # O_co2 -1682 562 17 0.6512 1.73135 7.9995 0.98085 # C_co2 -1683 562 18 -0.3256 2.49812 7.1567 1.19846 # O_co2 -1684 563 18 -0.3256 8.3712 34.8492 8.60048 # O_co2 -1685 563 17 0.6512 7.84701 33.9495 9.11179 # C_co2 -1686 563 18 -0.3256 7.32282 33.0499 9.6231 # O_co2 -1687 564 18 -0.3256 0.724659 32.8237 31.7674 # O_co2 -1688 564 17 0.6512 1.26336 33.3221 30.8691 # C_co2 -1689 564 18 -0.3256 1.80205 33.8206 29.9708 # O_co2 -1690 565 18 -0.3256 26.7153 4.25545 33.0089 # O_co2 -1691 565 17 0.6512 26.7161 3.25479 33.5957 # C_co2 -1692 565 18 -0.3256 26.717 2.25413 34.1824 # O_co2 -1693 566 18 -0.3256 35.115 20.9104 35.9182 # O_co2 -1694 566 17 0.6512 35.4983 21.6208 36.7512 # C_co2 -1695 566 18 -0.3256 35.8817 22.3313 37.5842 # O_co2 -1696 567 18 -0.3256 4.77452 21.6556 17.2249 # O_co2 -1697 567 17 0.6512 4.08453 22.4898 16.8083 # C_co2 -1698 567 18 -0.3256 3.39454 23.3241 16.3917 # O_co2 -1699 568 18 -0.3256 37.0106 14.4595 37.0929 # O_co2 -1700 568 17 0.6512 36.0131 14.9507 37.4236 # C_co2 -1701 568 18 -0.3256 35.0156 15.4419 37.7542 # O_co2 -1702 569 18 -0.3256 13.3755 28.53 19.3462 # O_co2 -1703 569 17 0.6512 13.4059 27.4547 19.7803 # C_co2 -1704 569 18 -0.3256 13.4362 26.3794 20.2144 # O_co2 -1705 570 18 -0.3256 1.92876 38.0105 21.7735 # O_co2 -1706 570 17 0.6512 0.855148 37.6055 21.6034 # C_co2 -1707 570 18 -0.3256 -0.218468 37.2005 21.4332 # O_co2 -1708 571 18 -0.3256 27.0432 32.6495 26.9099 # O_co2 -1709 571 17 0.6512 26.4741 33.6522 27.0378 # C_co2 -1710 571 18 -0.3256 25.905 34.6548 27.1658 # O_co2 -1711 572 18 -0.3256 11.6226 16.9852 8.1305 # O_co2 -1712 572 17 0.6512 11.7284 16.6355 7.02955 # C_co2 -1713 572 18 -0.3256 11.8342 16.2857 5.9286 # O_co2 -1714 573 18 -0.3256 25.5343 38.2707 26.9784 # O_co2 -1715 573 17 0.6512 25.0213 39.304 27.1006 # C_co2 -1716 573 18 -0.3256 24.5084 40.3372 27.2228 # O_co2 -1717 574 18 -0.3256 37.8277 9.41082 20.0401 # O_co2 -1718 574 17 0.6512 38.8471 9.13249 19.5618 # C_co2 -1719 574 18 -0.3256 39.8666 8.85416 19.0834 # O_co2 -1720 575 18 -0.3256 8.69329 30.8179 7.30261 # O_co2 -1721 575 17 0.6512 9.62315 30.3912 7.84928 # C_co2 -1722 575 18 -0.3256 10.553 29.9644 8.39595 # O_co2 -1723 576 18 -0.3256 23.3977 26.1797 3.18659 # O_co2 -1724 576 17 0.6512 22.6813 27.0807 3.32992 # C_co2 -1725 576 18 -0.3256 21.965 27.9818 3.47325 # O_co2 -1726 577 18 -0.3256 9.87585 16.5255 2.36561 # O_co2 -1727 577 17 0.6512 10.5023 17.3447 2.89681 # C_co2 -1728 577 18 -0.3256 11.1287 18.1639 3.42801 # O_co2 -1729 578 18 -0.3256 31.8863 6.76721 9.95275 # O_co2 -1730 578 17 0.6512 32.9358 7.24563 10.0767 # C_co2 -1731 578 18 -0.3256 33.9852 7.72405 10.2006 # O_co2 -1732 579 18 -0.3256 35.4853 37.2191 1.92453 # O_co2 -1733 579 17 0.6512 36.5061 37.7321 2.12541 # C_co2 -1734 579 18 -0.3256 37.5269 38.2452 2.32628 # O_co2 -1735 580 18 -0.3256 24.4679 22.8655 18.1396 # O_co2 -1736 580 17 0.6512 24.4045 21.8288 18.6561 # C_co2 -1737 580 18 -0.3256 24.3411 20.792 19.1725 # O_co2 -1738 581 18 -0.3256 33.7756 8.21836 29.338 # O_co2 -1739 581 17 0.6512 34.6451 8.90352 29.6845 # C_co2 -1740 581 18 -0.3256 35.5146 9.58869 30.031 # O_co2 -1741 582 18 -0.3256 10.0666 15.0275 27.9332 # O_co2 -1742 582 17 0.6512 10.1139 14.8328 26.7907 # C_co2 -1743 582 18 -0.3256 10.1612 14.6382 25.6481 # O_co2 -1744 583 18 -0.3256 25.0922 25.7119 22.4538 # O_co2 -1745 583 17 0.6512 24.6335 26.671 22.9178 # C_co2 -1746 583 18 -0.3256 24.1748 27.6301 23.3818 # O_co2 -1747 584 18 -0.3256 4.57853 30.782 1.16948 # O_co2 -1748 584 17 0.6512 3.63434 30.9561 0.518494 # C_co2 -1749 584 18 -0.3256 2.69015 31.1302 -0.132493 # O_co2 -1750 585 18 -0.3256 28.0523 38.0323 17.3857 # O_co2 -1751 585 17 0.6512 28.2892 37.9111 18.5147 # C_co2 -1752 585 18 -0.3256 28.5261 37.7899 19.6438 # O_co2 -1753 586 18 -0.3256 24.351 29.9209 15.22 # O_co2 -1754 586 17 0.6512 23.7309 29.4786 16.095 # C_co2 -1755 586 18 -0.3256 23.1109 29.0363 16.9699 # O_co2 -1756 587 18 -0.3256 5.94783 12.4851 22.4199 # O_co2 -1757 587 17 0.6512 5.23004 11.9174 21.7071 # C_co2 -1758 587 18 -0.3256 4.51225 11.3497 20.9943 # O_co2 -1759 588 18 -0.3256 26.4483 33.1348 4.88752 # O_co2 -1760 588 17 0.6512 27.132 32.5479 5.61796 # C_co2 -1761 588 18 -0.3256 27.8158 31.961 6.3484 # O_co2 -1762 589 18 -0.3256 24.8519 27.2647 8.17421 # O_co2 -1763 589 17 0.6512 24.814 27.7993 7.14542 # C_co2 -1764 589 18 -0.3256 24.7761 28.3338 6.11663 # O_co2 -1765 590 18 -0.3256 26.2855 20.6006 10.735 # O_co2 -1766 590 17 0.6512 27.3146 20.455 11.2499 # C_co2 -1767 590 18 -0.3256 28.3438 20.3093 11.7649 # O_co2 -1768 591 18 -0.3256 33.7861 22.2309 21.2018 # O_co2 -1769 591 17 0.6512 34.4225 23.0967 21.6387 # C_co2 -1770 591 18 -0.3256 35.0589 23.9626 22.0756 # O_co2 -1771 592 18 -0.3256 34.778 0.73979 21.1422 # O_co2 -1772 592 17 0.6512 35.033 0.42839 20.0543 # C_co2 -1773 592 18 -0.3256 35.288 0.11699 18.9663 # O_co2 -1774 593 18 -0.3256 0.0161514 33.5782 11.9467 # O_co2 -1775 593 17 0.6512 -0.140661 32.7242 11.1775 # C_co2 -1776 593 18 -0.3256 -0.297473 31.8701 10.4084 # O_co2 -1777 594 18 -0.3256 15.8605 10.6138 22.9812 # O_co2 -1778 594 17 0.6512 15.5835 9.77007 22.2348 # C_co2 -1779 594 18 -0.3256 15.3066 8.92639 21.4884 # O_co2 -1780 595 18 -0.3256 6.06478 22.0183 25.3013 # O_co2 -1781 595 17 0.6512 6.10339 20.8661 25.1724 # C_co2 -1782 595 18 -0.3256 6.142 19.714 25.0436 # O_co2 -1783 596 18 -0.3256 31.7182 9.78786 31.4176 # O_co2 -1784 596 17 0.6512 30.8254 9.50724 30.7321 # C_co2 -1785 596 18 -0.3256 29.9326 9.22662 30.0467 # O_co2 -1786 597 18 -0.3256 11.9617 7.7955 20.9668 # O_co2 -1787 597 17 0.6512 12.7719 7.25014 21.5927 # C_co2 -1788 597 18 -0.3256 13.5821 6.70479 22.2186 # O_co2 -1789 598 18 -0.3256 4.42198 22.1254 7.34816 # O_co2 -1790 598 17 0.6512 3.79241 21.1621 7.49387 # C_co2 -1791 598 18 -0.3256 3.16283 20.1987 7.63958 # O_co2 -1792 599 18 -0.3256 22.2517 34.6176 28.7648 # O_co2 -1793 599 17 0.6512 22.0621 35.6993 28.3912 # C_co2 -1794 599 18 -0.3256 21.8724 36.781 28.0175 # O_co2 -1795 600 18 -0.3256 28.7555 7.76252 26.9688 # O_co2 -1796 600 17 0.6512 28.3677 8.72715 27.4832 # C_co2 -1797 600 18 -0.3256 27.9798 9.69179 27.9977 # O_co2 diff --git a/Examples/NVT-Gibbs/Restart/System_0/previous_restartfile b/Examples/NVT-Gibbs/Restart/System_0/previous_restartfile new file mode 100644 index 0000000..a0e965a --- /dev/null +++ b/Examples/NVT-Gibbs/Restart/System_0/previous_restartfile @@ -0,0 +1,15107 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 38.0124 0 0 +unit-cell-vector-b: 2.32759e-15 38.0124 0 +unit-cell-vector-c: 2.32759e-15 2.32759e-15 38.0124 + +cell-vector-a: 38.0124 0 0 +cell-vector-b: 2.32759e-15 38.0124 0 +cell-vector-c: 2.32759e-15 2.32759e-15 38.0124 + +cell-lengths: 38.0124 38.0124 38.0124 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 837, Cations 0) +======================================================================== +Components 0 (CO2) + +Maximum-translation-change component 0: 1.47168 1.47168 1.47168 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 0.24136 0.24136 0.24136 + +Reactions: 0 + +Component: 0 Adsorbate 837 molecules of CO2 +------------------------------------------------------------------------ +Adsorbate-atom-position: 0 0 13.9247790262974 29.7155630872892 21.993180656371 +Adsorbate-atom-position: 0 1 14.7004163328854 30.430189717051 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+Adsorbate-atom-charge: 64 0 -0.35 +Adsorbate-atom-charge: 64 1 0.7 +Adsorbate-atom-charge: 64 2 -0.35 +Adsorbate-atom-charge: 65 0 -0.35 +Adsorbate-atom-charge: 65 1 0.7 +Adsorbate-atom-charge: 65 2 -0.35 +Adsorbate-atom-charge: 66 0 -0.35 +Adsorbate-atom-charge: 66 1 0.7 +Adsorbate-atom-charge: 66 2 -0.35 +Adsorbate-atom-charge: 67 0 -0.35 +Adsorbate-atom-charge: 67 1 0.7 +Adsorbate-atom-charge: 67 2 -0.35 +Adsorbate-atom-charge: 68 0 -0.35 +Adsorbate-atom-charge: 68 1 0.7 +Adsorbate-atom-charge: 68 2 -0.35 +Adsorbate-atom-charge: 69 0 -0.35 +Adsorbate-atom-charge: 69 1 0.7 +Adsorbate-atom-charge: 69 2 -0.35 +Adsorbate-atom-charge: 70 0 -0.35 +Adsorbate-atom-charge: 70 1 0.7 +Adsorbate-atom-charge: 70 2 -0.35 +Adsorbate-atom-charge: 71 0 -0.35 +Adsorbate-atom-charge: 71 1 0.7 +Adsorbate-atom-charge: 71 2 -0.35 +Adsorbate-atom-charge: 72 0 -0.35 +Adsorbate-atom-charge: 72 1 0.7 +Adsorbate-atom-charge: 72 2 -0.35 +Adsorbate-atom-charge: 73 0 -0.35 +Adsorbate-atom-charge: 73 1 0.7 +Adsorbate-atom-charge: 73 2 -0.35 +Adsorbate-atom-charge: 74 0 -0.35 +Adsorbate-atom-charge: 74 1 0.7 +Adsorbate-atom-charge: 74 2 -0.35 +Adsorbate-atom-charge: 75 0 -0.35 +Adsorbate-atom-charge: 75 1 0.7 +Adsorbate-atom-charge: 75 2 -0.35 +Adsorbate-atom-charge: 76 0 -0.35 +Adsorbate-atom-charge: 76 1 0.7 +Adsorbate-atom-charge: 76 2 -0.35 +Adsorbate-atom-charge: 77 0 -0.35 +Adsorbate-atom-charge: 77 1 0.7 +Adsorbate-atom-charge: 77 2 -0.35 +Adsorbate-atom-charge: 78 0 -0.35 +Adsorbate-atom-charge: 78 1 0.7 +Adsorbate-atom-charge: 78 2 -0.35 +Adsorbate-atom-charge: 79 0 -0.35 +Adsorbate-atom-charge: 79 1 0.7 +Adsorbate-atom-charge: 79 2 -0.35 +Adsorbate-atom-charge: 80 0 -0.35 +Adsorbate-atom-charge: 80 1 0.7 +Adsorbate-atom-charge: 80 2 -0.35 +Adsorbate-atom-charge: 81 0 -0.35 +Adsorbate-atom-charge: 81 1 0.7 +Adsorbate-atom-charge: 81 2 -0.35 +Adsorbate-atom-charge: 82 0 -0.35 +Adsorbate-atom-charge: 82 1 0.7 +Adsorbate-atom-charge: 82 2 -0.35 +Adsorbate-atom-charge: 83 0 -0.35 +Adsorbate-atom-charge: 83 1 0.7 +Adsorbate-atom-charge: 83 2 -0.35 +Adsorbate-atom-charge: 84 0 -0.35 +Adsorbate-atom-charge: 84 1 0.7 +Adsorbate-atom-charge: 84 2 -0.35 +Adsorbate-atom-charge: 85 0 -0.35 +Adsorbate-atom-charge: 85 1 0.7 +Adsorbate-atom-charge: 85 2 -0.35 +Adsorbate-atom-charge: 86 0 -0.35 +Adsorbate-atom-charge: 86 1 0.7 +Adsorbate-atom-charge: 86 2 -0.35 +Adsorbate-atom-charge: 87 0 -0.35 +Adsorbate-atom-charge: 87 1 0.7 +Adsorbate-atom-charge: 87 2 -0.35 +Adsorbate-atom-charge: 88 0 -0.35 +Adsorbate-atom-charge: 88 1 0.7 +Adsorbate-atom-charge: 88 2 -0.35 +Adsorbate-atom-charge: 89 0 -0.35 +Adsorbate-atom-charge: 89 1 0.7 +Adsorbate-atom-charge: 89 2 -0.35 +Adsorbate-atom-charge: 90 0 -0.35 +Adsorbate-atom-charge: 90 1 0.7 +Adsorbate-atom-charge: 90 2 -0.35 +Adsorbate-atom-charge: 91 0 -0.35 +Adsorbate-atom-charge: 91 1 0.7 +Adsorbate-atom-charge: 91 2 -0.35 +Adsorbate-atom-charge: 92 0 -0.35 +Adsorbate-atom-charge: 92 1 0.7 +Adsorbate-atom-charge: 92 2 -0.35 +Adsorbate-atom-charge: 93 0 -0.35 +Adsorbate-atom-charge: 93 1 0.7 +Adsorbate-atom-charge: 93 2 -0.35 +Adsorbate-atom-charge: 94 0 -0.35 +Adsorbate-atom-charge: 94 1 0.7 +Adsorbate-atom-charge: 94 2 -0.35 +Adsorbate-atom-charge: 95 0 -0.35 +Adsorbate-atom-charge: 95 1 0.7 +Adsorbate-atom-charge: 95 2 -0.35 +Adsorbate-atom-charge: 96 0 -0.35 +Adsorbate-atom-charge: 96 1 0.7 +Adsorbate-atom-charge: 96 2 -0.35 +Adsorbate-atom-charge: 97 0 -0.35 +Adsorbate-atom-charge: 97 1 0.7 +Adsorbate-atom-charge: 97 2 -0.35 +Adsorbate-atom-charge: 98 0 -0.35 +Adsorbate-atom-charge: 98 1 0.7 +Adsorbate-atom-charge: 98 2 -0.35 +Adsorbate-atom-charge: 99 0 -0.35 +Adsorbate-atom-charge: 99 1 0.7 +Adsorbate-atom-charge: 99 2 -0.35 +Adsorbate-atom-charge: 100 0 -0.35 +Adsorbate-atom-charge: 100 1 0.7 +Adsorbate-atom-charge: 100 2 -0.35 +Adsorbate-atom-charge: 101 0 -0.35 +Adsorbate-atom-charge: 101 1 0.7 +Adsorbate-atom-charge: 101 2 -0.35 +Adsorbate-atom-charge: 102 0 -0.35 +Adsorbate-atom-charge: 102 1 0.7 +Adsorbate-atom-charge: 102 2 -0.35 +Adsorbate-atom-charge: 103 0 -0.35 +Adsorbate-atom-charge: 103 1 0.7 +Adsorbate-atom-charge: 103 2 -0.35 +Adsorbate-atom-charge: 104 0 -0.35 +Adsorbate-atom-charge: 104 1 0.7 +Adsorbate-atom-charge: 104 2 -0.35 +Adsorbate-atom-charge: 105 0 -0.35 +Adsorbate-atom-charge: 105 1 0.7 +Adsorbate-atom-charge: 105 2 -0.35 +Adsorbate-atom-charge: 106 0 -0.35 +Adsorbate-atom-charge: 106 1 0.7 +Adsorbate-atom-charge: 106 2 -0.35 +Adsorbate-atom-charge: 107 0 -0.35 +Adsorbate-atom-charge: 107 1 0.7 +Adsorbate-atom-charge: 107 2 -0.35 +Adsorbate-atom-charge: 108 0 -0.35 +Adsorbate-atom-charge: 108 1 0.7 +Adsorbate-atom-charge: 108 2 -0.35 +Adsorbate-atom-charge: 109 0 -0.35 +Adsorbate-atom-charge: 109 1 0.7 +Adsorbate-atom-charge: 109 2 -0.35 +Adsorbate-atom-charge: 110 0 -0.35 +Adsorbate-atom-charge: 110 1 0.7 +Adsorbate-atom-charge: 110 2 -0.35 +Adsorbate-atom-charge: 111 0 -0.35 +Adsorbate-atom-charge: 111 1 0.7 +Adsorbate-atom-charge: 111 2 -0.35 +Adsorbate-atom-charge: 112 0 -0.35 +Adsorbate-atom-charge: 112 1 0.7 +Adsorbate-atom-charge: 112 2 -0.35 +Adsorbate-atom-charge: 113 0 -0.35 +Adsorbate-atom-charge: 113 1 0.7 +Adsorbate-atom-charge: 113 2 -0.35 +Adsorbate-atom-charge: 114 0 -0.35 +Adsorbate-atom-charge: 114 1 0.7 +Adsorbate-atom-charge: 114 2 -0.35 +Adsorbate-atom-charge: 115 0 -0.35 +Adsorbate-atom-charge: 115 1 0.7 +Adsorbate-atom-charge: 115 2 -0.35 +Adsorbate-atom-charge: 116 0 -0.35 +Adsorbate-atom-charge: 116 1 0.7 +Adsorbate-atom-charge: 116 2 -0.35 +Adsorbate-atom-charge: 117 0 -0.35 +Adsorbate-atom-charge: 117 1 0.7 +Adsorbate-atom-charge: 117 2 -0.35 +Adsorbate-atom-charge: 118 0 -0.35 +Adsorbate-atom-charge: 118 1 0.7 +Adsorbate-atom-charge: 118 2 -0.35 +Adsorbate-atom-charge: 119 0 -0.35 +Adsorbate-atom-charge: 119 1 0.7 +Adsorbate-atom-charge: 119 2 -0.35 +Adsorbate-atom-charge: 120 0 -0.35 +Adsorbate-atom-charge: 120 1 0.7 +Adsorbate-atom-charge: 120 2 -0.35 +Adsorbate-atom-charge: 121 0 -0.35 +Adsorbate-atom-charge: 121 1 0.7 +Adsorbate-atom-charge: 121 2 -0.35 +Adsorbate-atom-charge: 122 0 -0.35 +Adsorbate-atom-charge: 122 1 0.7 +Adsorbate-atom-charge: 122 2 -0.35 +Adsorbate-atom-charge: 123 0 -0.35 +Adsorbate-atom-charge: 123 1 0.7 +Adsorbate-atom-charge: 123 2 -0.35 +Adsorbate-atom-charge: 124 0 -0.35 +Adsorbate-atom-charge: 124 1 0.7 +Adsorbate-atom-charge: 124 2 -0.35 +Adsorbate-atom-charge: 125 0 -0.35 +Adsorbate-atom-charge: 125 1 0.7 +Adsorbate-atom-charge: 125 2 -0.35 +Adsorbate-atom-charge: 126 0 -0.35 +Adsorbate-atom-charge: 126 1 0.7 +Adsorbate-atom-charge: 126 2 -0.35 +Adsorbate-atom-charge: 127 0 -0.35 +Adsorbate-atom-charge: 127 1 0.7 +Adsorbate-atom-charge: 127 2 -0.35 +Adsorbate-atom-charge: 128 0 -0.35 +Adsorbate-atom-charge: 128 1 0.7 +Adsorbate-atom-charge: 128 2 -0.35 +Adsorbate-atom-charge: 129 0 -0.35 +Adsorbate-atom-charge: 129 1 0.7 +Adsorbate-atom-charge: 129 2 -0.35 +Adsorbate-atom-charge: 130 0 -0.35 +Adsorbate-atom-charge: 130 1 0.7 +Adsorbate-atom-charge: 130 2 -0.35 +Adsorbate-atom-charge: 131 0 -0.35 +Adsorbate-atom-charge: 131 1 0.7 +Adsorbate-atom-charge: 131 2 -0.35 +Adsorbate-atom-charge: 132 0 -0.35 +Adsorbate-atom-charge: 132 1 0.7 +Adsorbate-atom-charge: 132 2 -0.35 +Adsorbate-atom-charge: 133 0 -0.35 +Adsorbate-atom-charge: 133 1 0.7 +Adsorbate-atom-charge: 133 2 -0.35 +Adsorbate-atom-charge: 134 0 -0.35 +Adsorbate-atom-charge: 134 1 0.7 +Adsorbate-atom-charge: 134 2 -0.35 +Adsorbate-atom-charge: 135 0 -0.35 +Adsorbate-atom-charge: 135 1 0.7 +Adsorbate-atom-charge: 135 2 -0.35 +Adsorbate-atom-charge: 136 0 -0.35 +Adsorbate-atom-charge: 136 1 0.7 +Adsorbate-atom-charge: 136 2 -0.35 +Adsorbate-atom-charge: 137 0 -0.35 +Adsorbate-atom-charge: 137 1 0.7 +Adsorbate-atom-charge: 137 2 -0.35 +Adsorbate-atom-charge: 138 0 -0.35 +Adsorbate-atom-charge: 138 1 0.7 +Adsorbate-atom-charge: 138 2 -0.35 +Adsorbate-atom-charge: 139 0 -0.35 +Adsorbate-atom-charge: 139 1 0.7 +Adsorbate-atom-charge: 139 2 -0.35 +Adsorbate-atom-charge: 140 0 -0.35 +Adsorbate-atom-charge: 140 1 0.7 +Adsorbate-atom-charge: 140 2 -0.35 +Adsorbate-atom-charge: 141 0 -0.35 +Adsorbate-atom-charge: 141 1 0.7 +Adsorbate-atom-charge: 141 2 -0.35 +Adsorbate-atom-charge: 142 0 -0.35 +Adsorbate-atom-charge: 142 1 0.7 +Adsorbate-atom-charge: 142 2 -0.35 +Adsorbate-atom-charge: 143 0 -0.35 +Adsorbate-atom-charge: 143 1 0.7 +Adsorbate-atom-charge: 143 2 -0.35 +Adsorbate-atom-charge: 144 0 -0.35 +Adsorbate-atom-charge: 144 1 0.7 +Adsorbate-atom-charge: 144 2 -0.35 +Adsorbate-atom-charge: 145 0 -0.35 +Adsorbate-atom-charge: 145 1 0.7 +Adsorbate-atom-charge: 145 2 -0.35 +Adsorbate-atom-charge: 146 0 -0.35 +Adsorbate-atom-charge: 146 1 0.7 +Adsorbate-atom-charge: 146 2 -0.35 +Adsorbate-atom-charge: 147 0 -0.35 +Adsorbate-atom-charge: 147 1 0.7 +Adsorbate-atom-charge: 147 2 -0.35 +Adsorbate-atom-charge: 148 0 -0.35 +Adsorbate-atom-charge: 148 1 0.7 +Adsorbate-atom-charge: 148 2 -0.35 +Adsorbate-atom-charge: 149 0 -0.35 +Adsorbate-atom-charge: 149 1 0.7 +Adsorbate-atom-charge: 149 2 -0.35 +Adsorbate-atom-charge: 150 0 -0.35 +Adsorbate-atom-charge: 150 1 0.7 +Adsorbate-atom-charge: 150 2 -0.35 +Adsorbate-atom-charge: 151 0 -0.35 +Adsorbate-atom-charge: 151 1 0.7 +Adsorbate-atom-charge: 151 2 -0.35 +Adsorbate-atom-charge: 152 0 -0.35 +Adsorbate-atom-charge: 152 1 0.7 +Adsorbate-atom-charge: 152 2 -0.35 +Adsorbate-atom-charge: 153 0 -0.35 +Adsorbate-atom-charge: 153 1 0.7 +Adsorbate-atom-charge: 153 2 -0.35 +Adsorbate-atom-charge: 154 0 -0.35 +Adsorbate-atom-charge: 154 1 0.7 +Adsorbate-atom-charge: 154 2 -0.35 +Adsorbate-atom-charge: 155 0 -0.35 +Adsorbate-atom-charge: 155 1 0.7 +Adsorbate-atom-charge: 155 2 -0.35 +Adsorbate-atom-charge: 156 0 -0.35 +Adsorbate-atom-charge: 156 1 0.7 +Adsorbate-atom-charge: 156 2 -0.35 +Adsorbate-atom-charge: 157 0 -0.35 +Adsorbate-atom-charge: 157 1 0.7 +Adsorbate-atom-charge: 157 2 -0.35 +Adsorbate-atom-charge: 158 0 -0.35 +Adsorbate-atom-charge: 158 1 0.7 +Adsorbate-atom-charge: 158 2 -0.35 +Adsorbate-atom-charge: 159 0 -0.35 +Adsorbate-atom-charge: 159 1 0.7 +Adsorbate-atom-charge: 159 2 -0.35 +Adsorbate-atom-charge: 160 0 -0.35 +Adsorbate-atom-charge: 160 1 0.7 +Adsorbate-atom-charge: 160 2 -0.35 +Adsorbate-atom-charge: 161 0 -0.35 +Adsorbate-atom-charge: 161 1 0.7 +Adsorbate-atom-charge: 161 2 -0.35 +Adsorbate-atom-charge: 162 0 -0.35 +Adsorbate-atom-charge: 162 1 0.7 +Adsorbate-atom-charge: 162 2 -0.35 +Adsorbate-atom-charge: 163 0 -0.35 +Adsorbate-atom-charge: 163 1 0.7 +Adsorbate-atom-charge: 163 2 -0.35 +Adsorbate-atom-charge: 164 0 -0.35 +Adsorbate-atom-charge: 164 1 0.7 +Adsorbate-atom-charge: 164 2 -0.35 +Adsorbate-atom-charge: 165 0 -0.35 +Adsorbate-atom-charge: 165 1 0.7 +Adsorbate-atom-charge: 165 2 -0.35 +Adsorbate-atom-charge: 166 0 -0.35 +Adsorbate-atom-charge: 166 1 0.7 +Adsorbate-atom-charge: 166 2 -0.35 +Adsorbate-atom-charge: 167 0 -0.35 +Adsorbate-atom-charge: 167 1 0.7 +Adsorbate-atom-charge: 167 2 -0.35 +Adsorbate-atom-charge: 168 0 -0.35 +Adsorbate-atom-charge: 168 1 0.7 +Adsorbate-atom-charge: 168 2 -0.35 +Adsorbate-atom-charge: 169 0 -0.35 +Adsorbate-atom-charge: 169 1 0.7 +Adsorbate-atom-charge: 169 2 -0.35 +Adsorbate-atom-charge: 170 0 -0.35 +Adsorbate-atom-charge: 170 1 0.7 +Adsorbate-atom-charge: 170 2 -0.35 +Adsorbate-atom-charge: 171 0 -0.35 +Adsorbate-atom-charge: 171 1 0.7 +Adsorbate-atom-charge: 171 2 -0.35 +Adsorbate-atom-charge: 172 0 -0.35 +Adsorbate-atom-charge: 172 1 0.7 +Adsorbate-atom-charge: 172 2 -0.35 +Adsorbate-atom-charge: 173 0 -0.35 +Adsorbate-atom-charge: 173 1 0.7 +Adsorbate-atom-charge: 173 2 -0.35 +Adsorbate-atom-charge: 174 0 -0.35 +Adsorbate-atom-charge: 174 1 0.7 +Adsorbate-atom-charge: 174 2 -0.35 +Adsorbate-atom-charge: 175 0 -0.35 +Adsorbate-atom-charge: 175 1 0.7 +Adsorbate-atom-charge: 175 2 -0.35 +Adsorbate-atom-charge: 176 0 -0.35 +Adsorbate-atom-charge: 176 1 0.7 +Adsorbate-atom-charge: 176 2 -0.35 +Adsorbate-atom-charge: 177 0 -0.35 +Adsorbate-atom-charge: 177 1 0.7 +Adsorbate-atom-charge: 177 2 -0.35 +Adsorbate-atom-charge: 178 0 -0.35 +Adsorbate-atom-charge: 178 1 0.7 +Adsorbate-atom-charge: 178 2 -0.35 +Adsorbate-atom-charge: 179 0 -0.35 +Adsorbate-atom-charge: 179 1 0.7 +Adsorbate-atom-charge: 179 2 -0.35 +Adsorbate-atom-charge: 180 0 -0.35 +Adsorbate-atom-charge: 180 1 0.7 +Adsorbate-atom-charge: 180 2 -0.35 +Adsorbate-atom-charge: 181 0 -0.35 +Adsorbate-atom-charge: 181 1 0.7 +Adsorbate-atom-charge: 181 2 -0.35 +Adsorbate-atom-charge: 182 0 -0.35 +Adsorbate-atom-charge: 182 1 0.7 +Adsorbate-atom-charge: 182 2 -0.35 +Adsorbate-atom-charge: 183 0 -0.35 +Adsorbate-atom-charge: 183 1 0.7 +Adsorbate-atom-charge: 183 2 -0.35 +Adsorbate-atom-charge: 184 0 -0.35 +Adsorbate-atom-charge: 184 1 0.7 +Adsorbate-atom-charge: 184 2 -0.35 +Adsorbate-atom-charge: 185 0 -0.35 +Adsorbate-atom-charge: 185 1 0.7 +Adsorbate-atom-charge: 185 2 -0.35 +Adsorbate-atom-charge: 186 0 -0.35 +Adsorbate-atom-charge: 186 1 0.7 +Adsorbate-atom-charge: 186 2 -0.35 +Adsorbate-atom-charge: 187 0 -0.35 +Adsorbate-atom-charge: 187 1 0.7 +Adsorbate-atom-charge: 187 2 -0.35 +Adsorbate-atom-charge: 188 0 -0.35 +Adsorbate-atom-charge: 188 1 0.7 +Adsorbate-atom-charge: 188 2 -0.35 +Adsorbate-atom-charge: 189 0 -0.35 +Adsorbate-atom-charge: 189 1 0.7 +Adsorbate-atom-charge: 189 2 -0.35 +Adsorbate-atom-charge: 190 0 -0.35 +Adsorbate-atom-charge: 190 1 0.7 +Adsorbate-atom-charge: 190 2 -0.35 +Adsorbate-atom-charge: 191 0 -0.35 +Adsorbate-atom-charge: 191 1 0.7 +Adsorbate-atom-charge: 191 2 -0.35 +Adsorbate-atom-charge: 192 0 -0.35 +Adsorbate-atom-charge: 192 1 0.7 +Adsorbate-atom-charge: 192 2 -0.35 +Adsorbate-atom-charge: 193 0 -0.35 +Adsorbate-atom-charge: 193 1 0.7 +Adsorbate-atom-charge: 193 2 -0.35 +Adsorbate-atom-charge: 194 0 -0.35 +Adsorbate-atom-charge: 194 1 0.7 +Adsorbate-atom-charge: 194 2 -0.35 +Adsorbate-atom-charge: 195 0 -0.35 +Adsorbate-atom-charge: 195 1 0.7 +Adsorbate-atom-charge: 195 2 -0.35 +Adsorbate-atom-charge: 196 0 -0.35 +Adsorbate-atom-charge: 196 1 0.7 +Adsorbate-atom-charge: 196 2 -0.35 +Adsorbate-atom-charge: 197 0 -0.35 +Adsorbate-atom-charge: 197 1 0.7 +Adsorbate-atom-charge: 197 2 -0.35 +Adsorbate-atom-charge: 198 0 -0.35 +Adsorbate-atom-charge: 198 1 0.7 +Adsorbate-atom-charge: 198 2 -0.35 +Adsorbate-atom-charge: 199 0 -0.35 +Adsorbate-atom-charge: 199 1 0.7 +Adsorbate-atom-charge: 199 2 -0.35 +Adsorbate-atom-charge: 200 0 -0.35 +Adsorbate-atom-charge: 200 1 0.7 +Adsorbate-atom-charge: 200 2 -0.35 +Adsorbate-atom-charge: 201 0 -0.35 +Adsorbate-atom-charge: 201 1 0.7 +Adsorbate-atom-charge: 201 2 -0.35 +Adsorbate-atom-charge: 202 0 -0.35 +Adsorbate-atom-charge: 202 1 0.7 +Adsorbate-atom-charge: 202 2 -0.35 +Adsorbate-atom-charge: 203 0 -0.35 +Adsorbate-atom-charge: 203 1 0.7 +Adsorbate-atom-charge: 203 2 -0.35 +Adsorbate-atom-charge: 204 0 -0.35 +Adsorbate-atom-charge: 204 1 0.7 +Adsorbate-atom-charge: 204 2 -0.35 +Adsorbate-atom-charge: 205 0 -0.35 +Adsorbate-atom-charge: 205 1 0.7 +Adsorbate-atom-charge: 205 2 -0.35 +Adsorbate-atom-charge: 206 0 -0.35 +Adsorbate-atom-charge: 206 1 0.7 +Adsorbate-atom-charge: 206 2 -0.35 +Adsorbate-atom-charge: 207 0 -0.35 +Adsorbate-atom-charge: 207 1 0.7 +Adsorbate-atom-charge: 207 2 -0.35 +Adsorbate-atom-charge: 208 0 -0.35 +Adsorbate-atom-charge: 208 1 0.7 +Adsorbate-atom-charge: 208 2 -0.35 +Adsorbate-atom-charge: 209 0 -0.35 +Adsorbate-atom-charge: 209 1 0.7 +Adsorbate-atom-charge: 209 2 -0.35 +Adsorbate-atom-charge: 210 0 -0.35 +Adsorbate-atom-charge: 210 1 0.7 +Adsorbate-atom-charge: 210 2 -0.35 +Adsorbate-atom-charge: 211 0 -0.35 +Adsorbate-atom-charge: 211 1 0.7 +Adsorbate-atom-charge: 211 2 -0.35 +Adsorbate-atom-charge: 212 0 -0.35 +Adsorbate-atom-charge: 212 1 0.7 +Adsorbate-atom-charge: 212 2 -0.35 +Adsorbate-atom-charge: 213 0 -0.35 +Adsorbate-atom-charge: 213 1 0.7 +Adsorbate-atom-charge: 213 2 -0.35 +Adsorbate-atom-charge: 214 0 -0.35 +Adsorbate-atom-charge: 214 1 0.7 +Adsorbate-atom-charge: 214 2 -0.35 +Adsorbate-atom-charge: 215 0 -0.35 +Adsorbate-atom-charge: 215 1 0.7 +Adsorbate-atom-charge: 215 2 -0.35 +Adsorbate-atom-charge: 216 0 -0.35 +Adsorbate-atom-charge: 216 1 0.7 +Adsorbate-atom-charge: 216 2 -0.35 +Adsorbate-atom-charge: 217 0 -0.35 +Adsorbate-atom-charge: 217 1 0.7 +Adsorbate-atom-charge: 217 2 -0.35 +Adsorbate-atom-charge: 218 0 -0.35 +Adsorbate-atom-charge: 218 1 0.7 +Adsorbate-atom-charge: 218 2 -0.35 +Adsorbate-atom-charge: 219 0 -0.35 +Adsorbate-atom-charge: 219 1 0.7 +Adsorbate-atom-charge: 219 2 -0.35 +Adsorbate-atom-charge: 220 0 -0.35 +Adsorbate-atom-charge: 220 1 0.7 +Adsorbate-atom-charge: 220 2 -0.35 +Adsorbate-atom-charge: 221 0 -0.35 +Adsorbate-atom-charge: 221 1 0.7 +Adsorbate-atom-charge: 221 2 -0.35 +Adsorbate-atom-charge: 222 0 -0.35 +Adsorbate-atom-charge: 222 1 0.7 +Adsorbate-atom-charge: 222 2 -0.35 +Adsorbate-atom-charge: 223 0 -0.35 +Adsorbate-atom-charge: 223 1 0.7 +Adsorbate-atom-charge: 223 2 -0.35 +Adsorbate-atom-charge: 224 0 -0.35 +Adsorbate-atom-charge: 224 1 0.7 +Adsorbate-atom-charge: 224 2 -0.35 +Adsorbate-atom-charge: 225 0 -0.35 +Adsorbate-atom-charge: 225 1 0.7 +Adsorbate-atom-charge: 225 2 -0.35 +Adsorbate-atom-charge: 226 0 -0.35 +Adsorbate-atom-charge: 226 1 0.7 +Adsorbate-atom-charge: 226 2 -0.35 +Adsorbate-atom-charge: 227 0 -0.35 +Adsorbate-atom-charge: 227 1 0.7 +Adsorbate-atom-charge: 227 2 -0.35 +Adsorbate-atom-charge: 228 0 -0.35 +Adsorbate-atom-charge: 228 1 0.7 +Adsorbate-atom-charge: 228 2 -0.35 +Adsorbate-atom-charge: 229 0 -0.35 +Adsorbate-atom-charge: 229 1 0.7 +Adsorbate-atom-charge: 229 2 -0.35 +Adsorbate-atom-charge: 230 0 -0.35 +Adsorbate-atom-charge: 230 1 0.7 +Adsorbate-atom-charge: 230 2 -0.35 +Adsorbate-atom-charge: 231 0 -0.35 +Adsorbate-atom-charge: 231 1 0.7 +Adsorbate-atom-charge: 231 2 -0.35 +Adsorbate-atom-charge: 232 0 -0.35 +Adsorbate-atom-charge: 232 1 0.7 +Adsorbate-atom-charge: 232 2 -0.35 +Adsorbate-atom-charge: 233 0 -0.35 +Adsorbate-atom-charge: 233 1 0.7 +Adsorbate-atom-charge: 233 2 -0.35 +Adsorbate-atom-charge: 234 0 -0.35 +Adsorbate-atom-charge: 234 1 0.7 +Adsorbate-atom-charge: 234 2 -0.35 +Adsorbate-atom-charge: 235 0 -0.35 +Adsorbate-atom-charge: 235 1 0.7 +Adsorbate-atom-charge: 235 2 -0.35 +Adsorbate-atom-charge: 236 0 -0.35 +Adsorbate-atom-charge: 236 1 0.7 +Adsorbate-atom-charge: 236 2 -0.35 +Adsorbate-atom-charge: 237 0 -0.35 +Adsorbate-atom-charge: 237 1 0.7 +Adsorbate-atom-charge: 237 2 -0.35 +Adsorbate-atom-charge: 238 0 -0.35 +Adsorbate-atom-charge: 238 1 0.7 +Adsorbate-atom-charge: 238 2 -0.35 +Adsorbate-atom-charge: 239 0 -0.35 +Adsorbate-atom-charge: 239 1 0.7 +Adsorbate-atom-charge: 239 2 -0.35 +Adsorbate-atom-charge: 240 0 -0.35 +Adsorbate-atom-charge: 240 1 0.7 +Adsorbate-atom-charge: 240 2 -0.35 +Adsorbate-atom-charge: 241 0 -0.35 +Adsorbate-atom-charge: 241 1 0.7 +Adsorbate-atom-charge: 241 2 -0.35 +Adsorbate-atom-charge: 242 0 -0.35 +Adsorbate-atom-charge: 242 1 0.7 +Adsorbate-atom-charge: 242 2 -0.35 +Adsorbate-atom-charge: 243 0 -0.35 +Adsorbate-atom-charge: 243 1 0.7 +Adsorbate-atom-charge: 243 2 -0.35 +Adsorbate-atom-charge: 244 0 -0.35 +Adsorbate-atom-charge: 244 1 0.7 +Adsorbate-atom-charge: 244 2 -0.35 +Adsorbate-atom-charge: 245 0 -0.35 +Adsorbate-atom-charge: 245 1 0.7 +Adsorbate-atom-charge: 245 2 -0.35 +Adsorbate-atom-charge: 246 0 -0.35 +Adsorbate-atom-charge: 246 1 0.7 +Adsorbate-atom-charge: 246 2 -0.35 +Adsorbate-atom-charge: 247 0 -0.35 +Adsorbate-atom-charge: 247 1 0.7 +Adsorbate-atom-charge: 247 2 -0.35 +Adsorbate-atom-charge: 248 0 -0.35 +Adsorbate-atom-charge: 248 1 0.7 +Adsorbate-atom-charge: 248 2 -0.35 +Adsorbate-atom-charge: 249 0 -0.35 +Adsorbate-atom-charge: 249 1 0.7 +Adsorbate-atom-charge: 249 2 -0.35 +Adsorbate-atom-charge: 250 0 -0.35 +Adsorbate-atom-charge: 250 1 0.7 +Adsorbate-atom-charge: 250 2 -0.35 +Adsorbate-atom-charge: 251 0 -0.35 +Adsorbate-atom-charge: 251 1 0.7 +Adsorbate-atom-charge: 251 2 -0.35 +Adsorbate-atom-charge: 252 0 -0.35 +Adsorbate-atom-charge: 252 1 0.7 +Adsorbate-atom-charge: 252 2 -0.35 +Adsorbate-atom-charge: 253 0 -0.35 +Adsorbate-atom-charge: 253 1 0.7 +Adsorbate-atom-charge: 253 2 -0.35 +Adsorbate-atom-charge: 254 0 -0.35 +Adsorbate-atom-charge: 254 1 0.7 +Adsorbate-atom-charge: 254 2 -0.35 +Adsorbate-atom-charge: 255 0 -0.35 +Adsorbate-atom-charge: 255 1 0.7 +Adsorbate-atom-charge: 255 2 -0.35 +Adsorbate-atom-charge: 256 0 -0.35 +Adsorbate-atom-charge: 256 1 0.7 +Adsorbate-atom-charge: 256 2 -0.35 +Adsorbate-atom-charge: 257 0 -0.35 +Adsorbate-atom-charge: 257 1 0.7 +Adsorbate-atom-charge: 257 2 -0.35 +Adsorbate-atom-charge: 258 0 -0.35 +Adsorbate-atom-charge: 258 1 0.7 +Adsorbate-atom-charge: 258 2 -0.35 +Adsorbate-atom-charge: 259 0 -0.35 +Adsorbate-atom-charge: 259 1 0.7 +Adsorbate-atom-charge: 259 2 -0.35 +Adsorbate-atom-charge: 260 0 -0.35 +Adsorbate-atom-charge: 260 1 0.7 +Adsorbate-atom-charge: 260 2 -0.35 +Adsorbate-atom-charge: 261 0 -0.35 +Adsorbate-atom-charge: 261 1 0.7 +Adsorbate-atom-charge: 261 2 -0.35 +Adsorbate-atom-charge: 262 0 -0.35 +Adsorbate-atom-charge: 262 1 0.7 +Adsorbate-atom-charge: 262 2 -0.35 +Adsorbate-atom-charge: 263 0 -0.35 +Adsorbate-atom-charge: 263 1 0.7 +Adsorbate-atom-charge: 263 2 -0.35 +Adsorbate-atom-charge: 264 0 -0.35 +Adsorbate-atom-charge: 264 1 0.7 +Adsorbate-atom-charge: 264 2 -0.35 +Adsorbate-atom-charge: 265 0 -0.35 +Adsorbate-atom-charge: 265 1 0.7 +Adsorbate-atom-charge: 265 2 -0.35 +Adsorbate-atom-charge: 266 0 -0.35 +Adsorbate-atom-charge: 266 1 0.7 +Adsorbate-atom-charge: 266 2 -0.35 +Adsorbate-atom-charge: 267 0 -0.35 +Adsorbate-atom-charge: 267 1 0.7 +Adsorbate-atom-charge: 267 2 -0.35 +Adsorbate-atom-charge: 268 0 -0.35 +Adsorbate-atom-charge: 268 1 0.7 +Adsorbate-atom-charge: 268 2 -0.35 +Adsorbate-atom-charge: 269 0 -0.35 +Adsorbate-atom-charge: 269 1 0.7 +Adsorbate-atom-charge: 269 2 -0.35 +Adsorbate-atom-charge: 270 0 -0.35 +Adsorbate-atom-charge: 270 1 0.7 +Adsorbate-atom-charge: 270 2 -0.35 +Adsorbate-atom-charge: 271 0 -0.35 +Adsorbate-atom-charge: 271 1 0.7 +Adsorbate-atom-charge: 271 2 -0.35 +Adsorbate-atom-charge: 272 0 -0.35 +Adsorbate-atom-charge: 272 1 0.7 +Adsorbate-atom-charge: 272 2 -0.35 +Adsorbate-atom-charge: 273 0 -0.35 +Adsorbate-atom-charge: 273 1 0.7 +Adsorbate-atom-charge: 273 2 -0.35 +Adsorbate-atom-charge: 274 0 -0.35 +Adsorbate-atom-charge: 274 1 0.7 +Adsorbate-atom-charge: 274 2 -0.35 +Adsorbate-atom-charge: 275 0 -0.35 +Adsorbate-atom-charge: 275 1 0.7 +Adsorbate-atom-charge: 275 2 -0.35 +Adsorbate-atom-charge: 276 0 -0.35 +Adsorbate-atom-charge: 276 1 0.7 +Adsorbate-atom-charge: 276 2 -0.35 +Adsorbate-atom-charge: 277 0 -0.35 +Adsorbate-atom-charge: 277 1 0.7 +Adsorbate-atom-charge: 277 2 -0.35 +Adsorbate-atom-charge: 278 0 -0.35 +Adsorbate-atom-charge: 278 1 0.7 +Adsorbate-atom-charge: 278 2 -0.35 +Adsorbate-atom-charge: 279 0 -0.35 +Adsorbate-atom-charge: 279 1 0.7 +Adsorbate-atom-charge: 279 2 -0.35 +Adsorbate-atom-charge: 280 0 -0.35 +Adsorbate-atom-charge: 280 1 0.7 +Adsorbate-atom-charge: 280 2 -0.35 +Adsorbate-atom-charge: 281 0 -0.35 +Adsorbate-atom-charge: 281 1 0.7 +Adsorbate-atom-charge: 281 2 -0.35 +Adsorbate-atom-charge: 282 0 -0.35 +Adsorbate-atom-charge: 282 1 0.7 +Adsorbate-atom-charge: 282 2 -0.35 +Adsorbate-atom-charge: 283 0 -0.35 +Adsorbate-atom-charge: 283 1 0.7 +Adsorbate-atom-charge: 283 2 -0.35 +Adsorbate-atom-charge: 284 0 -0.35 +Adsorbate-atom-charge: 284 1 0.7 +Adsorbate-atom-charge: 284 2 -0.35 +Adsorbate-atom-charge: 285 0 -0.35 +Adsorbate-atom-charge: 285 1 0.7 +Adsorbate-atom-charge: 285 2 -0.35 +Adsorbate-atom-charge: 286 0 -0.35 +Adsorbate-atom-charge: 286 1 0.7 +Adsorbate-atom-charge: 286 2 -0.35 +Adsorbate-atom-charge: 287 0 -0.35 +Adsorbate-atom-charge: 287 1 0.7 +Adsorbate-atom-charge: 287 2 -0.35 +Adsorbate-atom-charge: 288 0 -0.35 +Adsorbate-atom-charge: 288 1 0.7 +Adsorbate-atom-charge: 288 2 -0.35 +Adsorbate-atom-charge: 289 0 -0.35 +Adsorbate-atom-charge: 289 1 0.7 +Adsorbate-atom-charge: 289 2 -0.35 +Adsorbate-atom-charge: 290 0 -0.35 +Adsorbate-atom-charge: 290 1 0.7 +Adsorbate-atom-charge: 290 2 -0.35 +Adsorbate-atom-charge: 291 0 -0.35 +Adsorbate-atom-charge: 291 1 0.7 +Adsorbate-atom-charge: 291 2 -0.35 +Adsorbate-atom-charge: 292 0 -0.35 +Adsorbate-atom-charge: 292 1 0.7 +Adsorbate-atom-charge: 292 2 -0.35 +Adsorbate-atom-charge: 293 0 -0.35 +Adsorbate-atom-charge: 293 1 0.7 +Adsorbate-atom-charge: 293 2 -0.35 +Adsorbate-atom-charge: 294 0 -0.35 +Adsorbate-atom-charge: 294 1 0.7 +Adsorbate-atom-charge: 294 2 -0.35 +Adsorbate-atom-charge: 295 0 -0.35 +Adsorbate-atom-charge: 295 1 0.7 +Adsorbate-atom-charge: 295 2 -0.35 +Adsorbate-atom-charge: 296 0 -0.35 +Adsorbate-atom-charge: 296 1 0.7 +Adsorbate-atom-charge: 296 2 -0.35 +Adsorbate-atom-charge: 297 0 -0.35 +Adsorbate-atom-charge: 297 1 0.7 +Adsorbate-atom-charge: 297 2 -0.35 +Adsorbate-atom-charge: 298 0 -0.35 +Adsorbate-atom-charge: 298 1 0.7 +Adsorbate-atom-charge: 298 2 -0.35 +Adsorbate-atom-charge: 299 0 -0.35 +Adsorbate-atom-charge: 299 1 0.7 +Adsorbate-atom-charge: 299 2 -0.35 +Adsorbate-atom-charge: 300 0 -0.35 +Adsorbate-atom-charge: 300 1 0.7 +Adsorbate-atom-charge: 300 2 -0.35 +Adsorbate-atom-charge: 301 0 -0.35 +Adsorbate-atom-charge: 301 1 0.7 +Adsorbate-atom-charge: 301 2 -0.35 +Adsorbate-atom-charge: 302 0 -0.35 +Adsorbate-atom-charge: 302 1 0.7 +Adsorbate-atom-charge: 302 2 -0.35 +Adsorbate-atom-charge: 303 0 -0.35 +Adsorbate-atom-charge: 303 1 0.7 +Adsorbate-atom-charge: 303 2 -0.35 +Adsorbate-atom-charge: 304 0 -0.35 +Adsorbate-atom-charge: 304 1 0.7 +Adsorbate-atom-charge: 304 2 -0.35 +Adsorbate-atom-charge: 305 0 -0.35 +Adsorbate-atom-charge: 305 1 0.7 +Adsorbate-atom-charge: 305 2 -0.35 +Adsorbate-atom-charge: 306 0 -0.35 +Adsorbate-atom-charge: 306 1 0.7 +Adsorbate-atom-charge: 306 2 -0.35 +Adsorbate-atom-charge: 307 0 -0.35 +Adsorbate-atom-charge: 307 1 0.7 +Adsorbate-atom-charge: 307 2 -0.35 +Adsorbate-atom-charge: 308 0 -0.35 +Adsorbate-atom-charge: 308 1 0.7 +Adsorbate-atom-charge: 308 2 -0.35 +Adsorbate-atom-charge: 309 0 -0.35 +Adsorbate-atom-charge: 309 1 0.7 +Adsorbate-atom-charge: 309 2 -0.35 +Adsorbate-atom-charge: 310 0 -0.35 +Adsorbate-atom-charge: 310 1 0.7 +Adsorbate-atom-charge: 310 2 -0.35 +Adsorbate-atom-charge: 311 0 -0.35 +Adsorbate-atom-charge: 311 1 0.7 +Adsorbate-atom-charge: 311 2 -0.35 +Adsorbate-atom-charge: 312 0 -0.35 +Adsorbate-atom-charge: 312 1 0.7 +Adsorbate-atom-charge: 312 2 -0.35 +Adsorbate-atom-charge: 313 0 -0.35 +Adsorbate-atom-charge: 313 1 0.7 +Adsorbate-atom-charge: 313 2 -0.35 +Adsorbate-atom-charge: 314 0 -0.35 +Adsorbate-atom-charge: 314 1 0.7 +Adsorbate-atom-charge: 314 2 -0.35 +Adsorbate-atom-charge: 315 0 -0.35 +Adsorbate-atom-charge: 315 1 0.7 +Adsorbate-atom-charge: 315 2 -0.35 +Adsorbate-atom-charge: 316 0 -0.35 +Adsorbate-atom-charge: 316 1 0.7 +Adsorbate-atom-charge: 316 2 -0.35 +Adsorbate-atom-charge: 317 0 -0.35 +Adsorbate-atom-charge: 317 1 0.7 +Adsorbate-atom-charge: 317 2 -0.35 +Adsorbate-atom-charge: 318 0 -0.35 +Adsorbate-atom-charge: 318 1 0.7 +Adsorbate-atom-charge: 318 2 -0.35 +Adsorbate-atom-charge: 319 0 -0.35 +Adsorbate-atom-charge: 319 1 0.7 +Adsorbate-atom-charge: 319 2 -0.35 +Adsorbate-atom-charge: 320 0 -0.35 +Adsorbate-atom-charge: 320 1 0.7 +Adsorbate-atom-charge: 320 2 -0.35 +Adsorbate-atom-charge: 321 0 -0.35 +Adsorbate-atom-charge: 321 1 0.7 +Adsorbate-atom-charge: 321 2 -0.35 +Adsorbate-atom-charge: 322 0 -0.35 +Adsorbate-atom-charge: 322 1 0.7 +Adsorbate-atom-charge: 322 2 -0.35 +Adsorbate-atom-charge: 323 0 -0.35 +Adsorbate-atom-charge: 323 1 0.7 +Adsorbate-atom-charge: 323 2 -0.35 +Adsorbate-atom-charge: 324 0 -0.35 +Adsorbate-atom-charge: 324 1 0.7 +Adsorbate-atom-charge: 324 2 -0.35 +Adsorbate-atom-charge: 325 0 -0.35 +Adsorbate-atom-charge: 325 1 0.7 +Adsorbate-atom-charge: 325 2 -0.35 +Adsorbate-atom-charge: 326 0 -0.35 +Adsorbate-atom-charge: 326 1 0.7 +Adsorbate-atom-charge: 326 2 -0.35 +Adsorbate-atom-charge: 327 0 -0.35 +Adsorbate-atom-charge: 327 1 0.7 +Adsorbate-atom-charge: 327 2 -0.35 +Adsorbate-atom-charge: 328 0 -0.35 +Adsorbate-atom-charge: 328 1 0.7 +Adsorbate-atom-charge: 328 2 -0.35 +Adsorbate-atom-charge: 329 0 -0.35 +Adsorbate-atom-charge: 329 1 0.7 +Adsorbate-atom-charge: 329 2 -0.35 +Adsorbate-atom-charge: 330 0 -0.35 +Adsorbate-atom-charge: 330 1 0.7 +Adsorbate-atom-charge: 330 2 -0.35 +Adsorbate-atom-charge: 331 0 -0.35 +Adsorbate-atom-charge: 331 1 0.7 +Adsorbate-atom-charge: 331 2 -0.35 +Adsorbate-atom-charge: 332 0 -0.35 +Adsorbate-atom-charge: 332 1 0.7 +Adsorbate-atom-charge: 332 2 -0.35 +Adsorbate-atom-charge: 333 0 -0.35 +Adsorbate-atom-charge: 333 1 0.7 +Adsorbate-atom-charge: 333 2 -0.35 +Adsorbate-atom-charge: 334 0 -0.35 +Adsorbate-atom-charge: 334 1 0.7 +Adsorbate-atom-charge: 334 2 -0.35 +Adsorbate-atom-charge: 335 0 -0.35 +Adsorbate-atom-charge: 335 1 0.7 +Adsorbate-atom-charge: 335 2 -0.35 +Adsorbate-atom-charge: 336 0 -0.35 +Adsorbate-atom-charge: 336 1 0.7 +Adsorbate-atom-charge: 336 2 -0.35 +Adsorbate-atom-charge: 337 0 -0.35 +Adsorbate-atom-charge: 337 1 0.7 +Adsorbate-atom-charge: 337 2 -0.35 +Adsorbate-atom-charge: 338 0 -0.35 +Adsorbate-atom-charge: 338 1 0.7 +Adsorbate-atom-charge: 338 2 -0.35 +Adsorbate-atom-charge: 339 0 -0.35 +Adsorbate-atom-charge: 339 1 0.7 +Adsorbate-atom-charge: 339 2 -0.35 +Adsorbate-atom-charge: 340 0 -0.35 +Adsorbate-atom-charge: 340 1 0.7 +Adsorbate-atom-charge: 340 2 -0.35 +Adsorbate-atom-charge: 341 0 -0.35 +Adsorbate-atom-charge: 341 1 0.7 +Adsorbate-atom-charge: 341 2 -0.35 +Adsorbate-atom-charge: 342 0 -0.35 +Adsorbate-atom-charge: 342 1 0.7 +Adsorbate-atom-charge: 342 2 -0.35 +Adsorbate-atom-charge: 343 0 -0.35 +Adsorbate-atom-charge: 343 1 0.7 +Adsorbate-atom-charge: 343 2 -0.35 +Adsorbate-atom-charge: 344 0 -0.35 +Adsorbate-atom-charge: 344 1 0.7 +Adsorbate-atom-charge: 344 2 -0.35 +Adsorbate-atom-charge: 345 0 -0.35 +Adsorbate-atom-charge: 345 1 0.7 +Adsorbate-atom-charge: 345 2 -0.35 +Adsorbate-atom-charge: 346 0 -0.35 +Adsorbate-atom-charge: 346 1 0.7 +Adsorbate-atom-charge: 346 2 -0.35 +Adsorbate-atom-charge: 347 0 -0.35 +Adsorbate-atom-charge: 347 1 0.7 +Adsorbate-atom-charge: 347 2 -0.35 +Adsorbate-atom-charge: 348 0 -0.35 +Adsorbate-atom-charge: 348 1 0.7 +Adsorbate-atom-charge: 348 2 -0.35 +Adsorbate-atom-charge: 349 0 -0.35 +Adsorbate-atom-charge: 349 1 0.7 +Adsorbate-atom-charge: 349 2 -0.35 +Adsorbate-atom-charge: 350 0 -0.35 +Adsorbate-atom-charge: 350 1 0.7 +Adsorbate-atom-charge: 350 2 -0.35 +Adsorbate-atom-charge: 351 0 -0.35 +Adsorbate-atom-charge: 351 1 0.7 +Adsorbate-atom-charge: 351 2 -0.35 +Adsorbate-atom-charge: 352 0 -0.35 +Adsorbate-atom-charge: 352 1 0.7 +Adsorbate-atom-charge: 352 2 -0.35 +Adsorbate-atom-charge: 353 0 -0.35 +Adsorbate-atom-charge: 353 1 0.7 +Adsorbate-atom-charge: 353 2 -0.35 +Adsorbate-atom-charge: 354 0 -0.35 +Adsorbate-atom-charge: 354 1 0.7 +Adsorbate-atom-charge: 354 2 -0.35 +Adsorbate-atom-charge: 355 0 -0.35 +Adsorbate-atom-charge: 355 1 0.7 +Adsorbate-atom-charge: 355 2 -0.35 +Adsorbate-atom-charge: 356 0 -0.35 +Adsorbate-atom-charge: 356 1 0.7 +Adsorbate-atom-charge: 356 2 -0.35 +Adsorbate-atom-charge: 357 0 -0.35 +Adsorbate-atom-charge: 357 1 0.7 +Adsorbate-atom-charge: 357 2 -0.35 +Adsorbate-atom-charge: 358 0 -0.35 +Adsorbate-atom-charge: 358 1 0.7 +Adsorbate-atom-charge: 358 2 -0.35 +Adsorbate-atom-charge: 359 0 -0.35 +Adsorbate-atom-charge: 359 1 0.7 +Adsorbate-atom-charge: 359 2 -0.35 +Adsorbate-atom-charge: 360 0 -0.35 +Adsorbate-atom-charge: 360 1 0.7 +Adsorbate-atom-charge: 360 2 -0.35 +Adsorbate-atom-charge: 361 0 -0.35 +Adsorbate-atom-charge: 361 1 0.7 +Adsorbate-atom-charge: 361 2 -0.35 +Adsorbate-atom-charge: 362 0 -0.35 +Adsorbate-atom-charge: 362 1 0.7 +Adsorbate-atom-charge: 362 2 -0.35 +Adsorbate-atom-charge: 363 0 -0.35 +Adsorbate-atom-charge: 363 1 0.7 +Adsorbate-atom-charge: 363 2 -0.35 +Adsorbate-atom-charge: 364 0 -0.35 +Adsorbate-atom-charge: 364 1 0.7 +Adsorbate-atom-charge: 364 2 -0.35 +Adsorbate-atom-charge: 365 0 -0.35 +Adsorbate-atom-charge: 365 1 0.7 +Adsorbate-atom-charge: 365 2 -0.35 +Adsorbate-atom-charge: 366 0 -0.35 +Adsorbate-atom-charge: 366 1 0.7 +Adsorbate-atom-charge: 366 2 -0.35 +Adsorbate-atom-charge: 367 0 -0.35 +Adsorbate-atom-charge: 367 1 0.7 +Adsorbate-atom-charge: 367 2 -0.35 +Adsorbate-atom-charge: 368 0 -0.35 +Adsorbate-atom-charge: 368 1 0.7 +Adsorbate-atom-charge: 368 2 -0.35 +Adsorbate-atom-charge: 369 0 -0.35 +Adsorbate-atom-charge: 369 1 0.7 +Adsorbate-atom-charge: 369 2 -0.35 +Adsorbate-atom-charge: 370 0 -0.35 +Adsorbate-atom-charge: 370 1 0.7 +Adsorbate-atom-charge: 370 2 -0.35 +Adsorbate-atom-charge: 371 0 -0.35 +Adsorbate-atom-charge: 371 1 0.7 +Adsorbate-atom-charge: 371 2 -0.35 +Adsorbate-atom-charge: 372 0 -0.35 +Adsorbate-atom-charge: 372 1 0.7 +Adsorbate-atom-charge: 372 2 -0.35 +Adsorbate-atom-charge: 373 0 -0.35 +Adsorbate-atom-charge: 373 1 0.7 +Adsorbate-atom-charge: 373 2 -0.35 +Adsorbate-atom-charge: 374 0 -0.35 +Adsorbate-atom-charge: 374 1 0.7 +Adsorbate-atom-charge: 374 2 -0.35 +Adsorbate-atom-charge: 375 0 -0.35 +Adsorbate-atom-charge: 375 1 0.7 +Adsorbate-atom-charge: 375 2 -0.35 +Adsorbate-atom-charge: 376 0 -0.35 +Adsorbate-atom-charge: 376 1 0.7 +Adsorbate-atom-charge: 376 2 -0.35 +Adsorbate-atom-charge: 377 0 -0.35 +Adsorbate-atom-charge: 377 1 0.7 +Adsorbate-atom-charge: 377 2 -0.35 +Adsorbate-atom-charge: 378 0 -0.35 +Adsorbate-atom-charge: 378 1 0.7 +Adsorbate-atom-charge: 378 2 -0.35 +Adsorbate-atom-charge: 379 0 -0.35 +Adsorbate-atom-charge: 379 1 0.7 +Adsorbate-atom-charge: 379 2 -0.35 +Adsorbate-atom-charge: 380 0 -0.35 +Adsorbate-atom-charge: 380 1 0.7 +Adsorbate-atom-charge: 380 2 -0.35 +Adsorbate-atom-charge: 381 0 -0.35 +Adsorbate-atom-charge: 381 1 0.7 +Adsorbate-atom-charge: 381 2 -0.35 +Adsorbate-atom-charge: 382 0 -0.35 +Adsorbate-atom-charge: 382 1 0.7 +Adsorbate-atom-charge: 382 2 -0.35 +Adsorbate-atom-charge: 383 0 -0.35 +Adsorbate-atom-charge: 383 1 0.7 +Adsorbate-atom-charge: 383 2 -0.35 +Adsorbate-atom-charge: 384 0 -0.35 +Adsorbate-atom-charge: 384 1 0.7 +Adsorbate-atom-charge: 384 2 -0.35 +Adsorbate-atom-charge: 385 0 -0.35 +Adsorbate-atom-charge: 385 1 0.7 +Adsorbate-atom-charge: 385 2 -0.35 +Adsorbate-atom-charge: 386 0 -0.35 +Adsorbate-atom-charge: 386 1 0.7 +Adsorbate-atom-charge: 386 2 -0.35 +Adsorbate-atom-charge: 387 0 -0.35 +Adsorbate-atom-charge: 387 1 0.7 +Adsorbate-atom-charge: 387 2 -0.35 +Adsorbate-atom-charge: 388 0 -0.35 +Adsorbate-atom-charge: 388 1 0.7 +Adsorbate-atom-charge: 388 2 -0.35 +Adsorbate-atom-charge: 389 0 -0.35 +Adsorbate-atom-charge: 389 1 0.7 +Adsorbate-atom-charge: 389 2 -0.35 +Adsorbate-atom-charge: 390 0 -0.35 +Adsorbate-atom-charge: 390 1 0.7 +Adsorbate-atom-charge: 390 2 -0.35 +Adsorbate-atom-charge: 391 0 -0.35 +Adsorbate-atom-charge: 391 1 0.7 +Adsorbate-atom-charge: 391 2 -0.35 +Adsorbate-atom-charge: 392 0 -0.35 +Adsorbate-atom-charge: 392 1 0.7 +Adsorbate-atom-charge: 392 2 -0.35 +Adsorbate-atom-charge: 393 0 -0.35 +Adsorbate-atom-charge: 393 1 0.7 +Adsorbate-atom-charge: 393 2 -0.35 +Adsorbate-atom-charge: 394 0 -0.35 +Adsorbate-atom-charge: 394 1 0.7 +Adsorbate-atom-charge: 394 2 -0.35 +Adsorbate-atom-charge: 395 0 -0.35 +Adsorbate-atom-charge: 395 1 0.7 +Adsorbate-atom-charge: 395 2 -0.35 +Adsorbate-atom-charge: 396 0 -0.35 +Adsorbate-atom-charge: 396 1 0.7 +Adsorbate-atom-charge: 396 2 -0.35 +Adsorbate-atom-charge: 397 0 -0.35 +Adsorbate-atom-charge: 397 1 0.7 +Adsorbate-atom-charge: 397 2 -0.35 +Adsorbate-atom-charge: 398 0 -0.35 +Adsorbate-atom-charge: 398 1 0.7 +Adsorbate-atom-charge: 398 2 -0.35 +Adsorbate-atom-charge: 399 0 -0.35 +Adsorbate-atom-charge: 399 1 0.7 +Adsorbate-atom-charge: 399 2 -0.35 +Adsorbate-atom-charge: 400 0 -0.35 +Adsorbate-atom-charge: 400 1 0.7 +Adsorbate-atom-charge: 400 2 -0.35 +Adsorbate-atom-charge: 401 0 -0.35 +Adsorbate-atom-charge: 401 1 0.7 +Adsorbate-atom-charge: 401 2 -0.35 +Adsorbate-atom-charge: 402 0 -0.35 +Adsorbate-atom-charge: 402 1 0.7 +Adsorbate-atom-charge: 402 2 -0.35 +Adsorbate-atom-charge: 403 0 -0.35 +Adsorbate-atom-charge: 403 1 0.7 +Adsorbate-atom-charge: 403 2 -0.35 +Adsorbate-atom-charge: 404 0 -0.35 +Adsorbate-atom-charge: 404 1 0.7 +Adsorbate-atom-charge: 404 2 -0.35 +Adsorbate-atom-charge: 405 0 -0.35 +Adsorbate-atom-charge: 405 1 0.7 +Adsorbate-atom-charge: 405 2 -0.35 +Adsorbate-atom-charge: 406 0 -0.35 +Adsorbate-atom-charge: 406 1 0.7 +Adsorbate-atom-charge: 406 2 -0.35 +Adsorbate-atom-charge: 407 0 -0.35 +Adsorbate-atom-charge: 407 1 0.7 +Adsorbate-atom-charge: 407 2 -0.35 +Adsorbate-atom-charge: 408 0 -0.35 +Adsorbate-atom-charge: 408 1 0.7 +Adsorbate-atom-charge: 408 2 -0.35 +Adsorbate-atom-charge: 409 0 -0.35 +Adsorbate-atom-charge: 409 1 0.7 +Adsorbate-atom-charge: 409 2 -0.35 +Adsorbate-atom-charge: 410 0 -0.35 +Adsorbate-atom-charge: 410 1 0.7 +Adsorbate-atom-charge: 410 2 -0.35 +Adsorbate-atom-charge: 411 0 -0.35 +Adsorbate-atom-charge: 411 1 0.7 +Adsorbate-atom-charge: 411 2 -0.35 +Adsorbate-atom-charge: 412 0 -0.35 +Adsorbate-atom-charge: 412 1 0.7 +Adsorbate-atom-charge: 412 2 -0.35 +Adsorbate-atom-charge: 413 0 -0.35 +Adsorbate-atom-charge: 413 1 0.7 +Adsorbate-atom-charge: 413 2 -0.35 +Adsorbate-atom-charge: 414 0 -0.35 +Adsorbate-atom-charge: 414 1 0.7 +Adsorbate-atom-charge: 414 2 -0.35 +Adsorbate-atom-charge: 415 0 -0.35 +Adsorbate-atom-charge: 415 1 0.7 +Adsorbate-atom-charge: 415 2 -0.35 +Adsorbate-atom-charge: 416 0 -0.35 +Adsorbate-atom-charge: 416 1 0.7 +Adsorbate-atom-charge: 416 2 -0.35 +Adsorbate-atom-charge: 417 0 -0.35 +Adsorbate-atom-charge: 417 1 0.7 +Adsorbate-atom-charge: 417 2 -0.35 +Adsorbate-atom-charge: 418 0 -0.35 +Adsorbate-atom-charge: 418 1 0.7 +Adsorbate-atom-charge: 418 2 -0.35 +Adsorbate-atom-charge: 419 0 -0.35 +Adsorbate-atom-charge: 419 1 0.7 +Adsorbate-atom-charge: 419 2 -0.35 +Adsorbate-atom-charge: 420 0 -0.35 +Adsorbate-atom-charge: 420 1 0.7 +Adsorbate-atom-charge: 420 2 -0.35 +Adsorbate-atom-charge: 421 0 -0.35 +Adsorbate-atom-charge: 421 1 0.7 +Adsorbate-atom-charge: 421 2 -0.35 +Adsorbate-atom-charge: 422 0 -0.35 +Adsorbate-atom-charge: 422 1 0.7 +Adsorbate-atom-charge: 422 2 -0.35 +Adsorbate-atom-charge: 423 0 -0.35 +Adsorbate-atom-charge: 423 1 0.7 +Adsorbate-atom-charge: 423 2 -0.35 +Adsorbate-atom-charge: 424 0 -0.35 +Adsorbate-atom-charge: 424 1 0.7 +Adsorbate-atom-charge: 424 2 -0.35 +Adsorbate-atom-charge: 425 0 -0.35 +Adsorbate-atom-charge: 425 1 0.7 +Adsorbate-atom-charge: 425 2 -0.35 +Adsorbate-atom-charge: 426 0 -0.35 +Adsorbate-atom-charge: 426 1 0.7 +Adsorbate-atom-charge: 426 2 -0.35 +Adsorbate-atom-charge: 427 0 -0.35 +Adsorbate-atom-charge: 427 1 0.7 +Adsorbate-atom-charge: 427 2 -0.35 +Adsorbate-atom-charge: 428 0 -0.35 +Adsorbate-atom-charge: 428 1 0.7 +Adsorbate-atom-charge: 428 2 -0.35 +Adsorbate-atom-charge: 429 0 -0.35 +Adsorbate-atom-charge: 429 1 0.7 +Adsorbate-atom-charge: 429 2 -0.35 +Adsorbate-atom-charge: 430 0 -0.35 +Adsorbate-atom-charge: 430 1 0.7 +Adsorbate-atom-charge: 430 2 -0.35 +Adsorbate-atom-charge: 431 0 -0.35 +Adsorbate-atom-charge: 431 1 0.7 +Adsorbate-atom-charge: 431 2 -0.35 +Adsorbate-atom-charge: 432 0 -0.35 +Adsorbate-atom-charge: 432 1 0.7 +Adsorbate-atom-charge: 432 2 -0.35 +Adsorbate-atom-charge: 433 0 -0.35 +Adsorbate-atom-charge: 433 1 0.7 +Adsorbate-atom-charge: 433 2 -0.35 +Adsorbate-atom-charge: 434 0 -0.35 +Adsorbate-atom-charge: 434 1 0.7 +Adsorbate-atom-charge: 434 2 -0.35 +Adsorbate-atom-charge: 435 0 -0.35 +Adsorbate-atom-charge: 435 1 0.7 +Adsorbate-atom-charge: 435 2 -0.35 +Adsorbate-atom-charge: 436 0 -0.35 +Adsorbate-atom-charge: 436 1 0.7 +Adsorbate-atom-charge: 436 2 -0.35 +Adsorbate-atom-charge: 437 0 -0.35 +Adsorbate-atom-charge: 437 1 0.7 +Adsorbate-atom-charge: 437 2 -0.35 +Adsorbate-atom-charge: 438 0 -0.35 +Adsorbate-atom-charge: 438 1 0.7 +Adsorbate-atom-charge: 438 2 -0.35 +Adsorbate-atom-charge: 439 0 -0.35 +Adsorbate-atom-charge: 439 1 0.7 +Adsorbate-atom-charge: 439 2 -0.35 +Adsorbate-atom-charge: 440 0 -0.35 +Adsorbate-atom-charge: 440 1 0.7 +Adsorbate-atom-charge: 440 2 -0.35 +Adsorbate-atom-charge: 441 0 -0.35 +Adsorbate-atom-charge: 441 1 0.7 +Adsorbate-atom-charge: 441 2 -0.35 +Adsorbate-atom-charge: 442 0 -0.35 +Adsorbate-atom-charge: 442 1 0.7 +Adsorbate-atom-charge: 442 2 -0.35 +Adsorbate-atom-charge: 443 0 -0.35 +Adsorbate-atom-charge: 443 1 0.7 +Adsorbate-atom-charge: 443 2 -0.35 +Adsorbate-atom-charge: 444 0 -0.35 +Adsorbate-atom-charge: 444 1 0.7 +Adsorbate-atom-charge: 444 2 -0.35 +Adsorbate-atom-charge: 445 0 -0.35 +Adsorbate-atom-charge: 445 1 0.7 +Adsorbate-atom-charge: 445 2 -0.35 +Adsorbate-atom-charge: 446 0 -0.35 +Adsorbate-atom-charge: 446 1 0.7 +Adsorbate-atom-charge: 446 2 -0.35 +Adsorbate-atom-charge: 447 0 -0.35 +Adsorbate-atom-charge: 447 1 0.7 +Adsorbate-atom-charge: 447 2 -0.35 +Adsorbate-atom-charge: 448 0 -0.35 +Adsorbate-atom-charge: 448 1 0.7 +Adsorbate-atom-charge: 448 2 -0.35 +Adsorbate-atom-charge: 449 0 -0.35 +Adsorbate-atom-charge: 449 1 0.7 +Adsorbate-atom-charge: 449 2 -0.35 +Adsorbate-atom-charge: 450 0 -0.35 +Adsorbate-atom-charge: 450 1 0.7 +Adsorbate-atom-charge: 450 2 -0.35 +Adsorbate-atom-charge: 451 0 -0.35 +Adsorbate-atom-charge: 451 1 0.7 +Adsorbate-atom-charge: 451 2 -0.35 +Adsorbate-atom-charge: 452 0 -0.35 +Adsorbate-atom-charge: 452 1 0.7 +Adsorbate-atom-charge: 452 2 -0.35 +Adsorbate-atom-charge: 453 0 -0.35 +Adsorbate-atom-charge: 453 1 0.7 +Adsorbate-atom-charge: 453 2 -0.35 +Adsorbate-atom-charge: 454 0 -0.35 +Adsorbate-atom-charge: 454 1 0.7 +Adsorbate-atom-charge: 454 2 -0.35 +Adsorbate-atom-charge: 455 0 -0.35 +Adsorbate-atom-charge: 455 1 0.7 +Adsorbate-atom-charge: 455 2 -0.35 +Adsorbate-atom-charge: 456 0 -0.35 +Adsorbate-atom-charge: 456 1 0.7 +Adsorbate-atom-charge: 456 2 -0.35 +Adsorbate-atom-charge: 457 0 -0.35 +Adsorbate-atom-charge: 457 1 0.7 +Adsorbate-atom-charge: 457 2 -0.35 +Adsorbate-atom-charge: 458 0 -0.35 +Adsorbate-atom-charge: 458 1 0.7 +Adsorbate-atom-charge: 458 2 -0.35 +Adsorbate-atom-charge: 459 0 -0.35 +Adsorbate-atom-charge: 459 1 0.7 +Adsorbate-atom-charge: 459 2 -0.35 +Adsorbate-atom-charge: 460 0 -0.35 +Adsorbate-atom-charge: 460 1 0.7 +Adsorbate-atom-charge: 460 2 -0.35 +Adsorbate-atom-charge: 461 0 -0.35 +Adsorbate-atom-charge: 461 1 0.7 +Adsorbate-atom-charge: 461 2 -0.35 +Adsorbate-atom-charge: 462 0 -0.35 +Adsorbate-atom-charge: 462 1 0.7 +Adsorbate-atom-charge: 462 2 -0.35 +Adsorbate-atom-charge: 463 0 -0.35 +Adsorbate-atom-charge: 463 1 0.7 +Adsorbate-atom-charge: 463 2 -0.35 +Adsorbate-atom-charge: 464 0 -0.35 +Adsorbate-atom-charge: 464 1 0.7 +Adsorbate-atom-charge: 464 2 -0.35 +Adsorbate-atom-charge: 465 0 -0.35 +Adsorbate-atom-charge: 465 1 0.7 +Adsorbate-atom-charge: 465 2 -0.35 +Adsorbate-atom-charge: 466 0 -0.35 +Adsorbate-atom-charge: 466 1 0.7 +Adsorbate-atom-charge: 466 2 -0.35 +Adsorbate-atom-charge: 467 0 -0.35 +Adsorbate-atom-charge: 467 1 0.7 +Adsorbate-atom-charge: 467 2 -0.35 +Adsorbate-atom-charge: 468 0 -0.35 +Adsorbate-atom-charge: 468 1 0.7 +Adsorbate-atom-charge: 468 2 -0.35 +Adsorbate-atom-charge: 469 0 -0.35 +Adsorbate-atom-charge: 469 1 0.7 +Adsorbate-atom-charge: 469 2 -0.35 +Adsorbate-atom-charge: 470 0 -0.35 +Adsorbate-atom-charge: 470 1 0.7 +Adsorbate-atom-charge: 470 2 -0.35 +Adsorbate-atom-charge: 471 0 -0.35 +Adsorbate-atom-charge: 471 1 0.7 +Adsorbate-atom-charge: 471 2 -0.35 +Adsorbate-atom-charge: 472 0 -0.35 +Adsorbate-atom-charge: 472 1 0.7 +Adsorbate-atom-charge: 472 2 -0.35 +Adsorbate-atom-charge: 473 0 -0.35 +Adsorbate-atom-charge: 473 1 0.7 +Adsorbate-atom-charge: 473 2 -0.35 +Adsorbate-atom-charge: 474 0 -0.35 +Adsorbate-atom-charge: 474 1 0.7 +Adsorbate-atom-charge: 474 2 -0.35 +Adsorbate-atom-charge: 475 0 -0.35 +Adsorbate-atom-charge: 475 1 0.7 +Adsorbate-atom-charge: 475 2 -0.35 +Adsorbate-atom-charge: 476 0 -0.35 +Adsorbate-atom-charge: 476 1 0.7 +Adsorbate-atom-charge: 476 2 -0.35 +Adsorbate-atom-charge: 477 0 -0.35 +Adsorbate-atom-charge: 477 1 0.7 +Adsorbate-atom-charge: 477 2 -0.35 +Adsorbate-atom-charge: 478 0 -0.35 +Adsorbate-atom-charge: 478 1 0.7 +Adsorbate-atom-charge: 478 2 -0.35 +Adsorbate-atom-charge: 479 0 -0.35 +Adsorbate-atom-charge: 479 1 0.7 +Adsorbate-atom-charge: 479 2 -0.35 +Adsorbate-atom-charge: 480 0 -0.35 +Adsorbate-atom-charge: 480 1 0.7 +Adsorbate-atom-charge: 480 2 -0.35 +Adsorbate-atom-charge: 481 0 -0.35 +Adsorbate-atom-charge: 481 1 0.7 +Adsorbate-atom-charge: 481 2 -0.35 +Adsorbate-atom-charge: 482 0 -0.35 +Adsorbate-atom-charge: 482 1 0.7 +Adsorbate-atom-charge: 482 2 -0.35 +Adsorbate-atom-charge: 483 0 -0.35 +Adsorbate-atom-charge: 483 1 0.7 +Adsorbate-atom-charge: 483 2 -0.35 +Adsorbate-atom-charge: 484 0 -0.35 +Adsorbate-atom-charge: 484 1 0.7 +Adsorbate-atom-charge: 484 2 -0.35 +Adsorbate-atom-charge: 485 0 -0.35 +Adsorbate-atom-charge: 485 1 0.7 +Adsorbate-atom-charge: 485 2 -0.35 +Adsorbate-atom-charge: 486 0 -0.35 +Adsorbate-atom-charge: 486 1 0.7 +Adsorbate-atom-charge: 486 2 -0.35 +Adsorbate-atom-charge: 487 0 -0.35 +Adsorbate-atom-charge: 487 1 0.7 +Adsorbate-atom-charge: 487 2 -0.35 +Adsorbate-atom-charge: 488 0 -0.35 +Adsorbate-atom-charge: 488 1 0.7 +Adsorbate-atom-charge: 488 2 -0.35 +Adsorbate-atom-charge: 489 0 -0.35 +Adsorbate-atom-charge: 489 1 0.7 +Adsorbate-atom-charge: 489 2 -0.35 +Adsorbate-atom-charge: 490 0 -0.35 +Adsorbate-atom-charge: 490 1 0.7 +Adsorbate-atom-charge: 490 2 -0.35 +Adsorbate-atom-charge: 491 0 -0.35 +Adsorbate-atom-charge: 491 1 0.7 +Adsorbate-atom-charge: 491 2 -0.35 +Adsorbate-atom-charge: 492 0 -0.35 +Adsorbate-atom-charge: 492 1 0.7 +Adsorbate-atom-charge: 492 2 -0.35 +Adsorbate-atom-charge: 493 0 -0.35 +Adsorbate-atom-charge: 493 1 0.7 +Adsorbate-atom-charge: 493 2 -0.35 +Adsorbate-atom-charge: 494 0 -0.35 +Adsorbate-atom-charge: 494 1 0.7 +Adsorbate-atom-charge: 494 2 -0.35 +Adsorbate-atom-charge: 495 0 -0.35 +Adsorbate-atom-charge: 495 1 0.7 +Adsorbate-atom-charge: 495 2 -0.35 +Adsorbate-atom-charge: 496 0 -0.35 +Adsorbate-atom-charge: 496 1 0.7 +Adsorbate-atom-charge: 496 2 -0.35 +Adsorbate-atom-charge: 497 0 -0.35 +Adsorbate-atom-charge: 497 1 0.7 +Adsorbate-atom-charge: 497 2 -0.35 +Adsorbate-atom-charge: 498 0 -0.35 +Adsorbate-atom-charge: 498 1 0.7 +Adsorbate-atom-charge: 498 2 -0.35 +Adsorbate-atom-charge: 499 0 -0.35 +Adsorbate-atom-charge: 499 1 0.7 +Adsorbate-atom-charge: 499 2 -0.35 +Adsorbate-atom-charge: 500 0 -0.35 +Adsorbate-atom-charge: 500 1 0.7 +Adsorbate-atom-charge: 500 2 -0.35 +Adsorbate-atom-charge: 501 0 -0.35 +Adsorbate-atom-charge: 501 1 0.7 +Adsorbate-atom-charge: 501 2 -0.35 +Adsorbate-atom-charge: 502 0 -0.35 +Adsorbate-atom-charge: 502 1 0.7 +Adsorbate-atom-charge: 502 2 -0.35 +Adsorbate-atom-charge: 503 0 -0.35 +Adsorbate-atom-charge: 503 1 0.7 +Adsorbate-atom-charge: 503 2 -0.35 +Adsorbate-atom-charge: 504 0 -0.35 +Adsorbate-atom-charge: 504 1 0.7 +Adsorbate-atom-charge: 504 2 -0.35 +Adsorbate-atom-charge: 505 0 -0.35 +Adsorbate-atom-charge: 505 1 0.7 +Adsorbate-atom-charge: 505 2 -0.35 +Adsorbate-atom-charge: 506 0 -0.35 +Adsorbate-atom-charge: 506 1 0.7 +Adsorbate-atom-charge: 506 2 -0.35 +Adsorbate-atom-charge: 507 0 -0.35 +Adsorbate-atom-charge: 507 1 0.7 +Adsorbate-atom-charge: 507 2 -0.35 +Adsorbate-atom-charge: 508 0 -0.35 +Adsorbate-atom-charge: 508 1 0.7 +Adsorbate-atom-charge: 508 2 -0.35 +Adsorbate-atom-charge: 509 0 -0.35 +Adsorbate-atom-charge: 509 1 0.7 +Adsorbate-atom-charge: 509 2 -0.35 +Adsorbate-atom-charge: 510 0 -0.35 +Adsorbate-atom-charge: 510 1 0.7 +Adsorbate-atom-charge: 510 2 -0.35 +Adsorbate-atom-charge: 511 0 -0.35 +Adsorbate-atom-charge: 511 1 0.7 +Adsorbate-atom-charge: 511 2 -0.35 +Adsorbate-atom-charge: 512 0 -0.35 +Adsorbate-atom-charge: 512 1 0.7 +Adsorbate-atom-charge: 512 2 -0.35 +Adsorbate-atom-charge: 513 0 -0.35 +Adsorbate-atom-charge: 513 1 0.7 +Adsorbate-atom-charge: 513 2 -0.35 +Adsorbate-atom-charge: 514 0 -0.35 +Adsorbate-atom-charge: 514 1 0.7 +Adsorbate-atom-charge: 514 2 -0.35 +Adsorbate-atom-charge: 515 0 -0.35 +Adsorbate-atom-charge: 515 1 0.7 +Adsorbate-atom-charge: 515 2 -0.35 +Adsorbate-atom-charge: 516 0 -0.35 +Adsorbate-atom-charge: 516 1 0.7 +Adsorbate-atom-charge: 516 2 -0.35 +Adsorbate-atom-charge: 517 0 -0.35 +Adsorbate-atom-charge: 517 1 0.7 +Adsorbate-atom-charge: 517 2 -0.35 +Adsorbate-atom-charge: 518 0 -0.35 +Adsorbate-atom-charge: 518 1 0.7 +Adsorbate-atom-charge: 518 2 -0.35 +Adsorbate-atom-charge: 519 0 -0.35 +Adsorbate-atom-charge: 519 1 0.7 +Adsorbate-atom-charge: 519 2 -0.35 +Adsorbate-atom-charge: 520 0 -0.35 +Adsorbate-atom-charge: 520 1 0.7 +Adsorbate-atom-charge: 520 2 -0.35 +Adsorbate-atom-charge: 521 0 -0.35 +Adsorbate-atom-charge: 521 1 0.7 +Adsorbate-atom-charge: 521 2 -0.35 +Adsorbate-atom-charge: 522 0 -0.35 +Adsorbate-atom-charge: 522 1 0.7 +Adsorbate-atom-charge: 522 2 -0.35 +Adsorbate-atom-charge: 523 0 -0.35 +Adsorbate-atom-charge: 523 1 0.7 +Adsorbate-atom-charge: 523 2 -0.35 +Adsorbate-atom-charge: 524 0 -0.35 +Adsorbate-atom-charge: 524 1 0.7 +Adsorbate-atom-charge: 524 2 -0.35 +Adsorbate-atom-charge: 525 0 -0.35 +Adsorbate-atom-charge: 525 1 0.7 +Adsorbate-atom-charge: 525 2 -0.35 +Adsorbate-atom-charge: 526 0 -0.35 +Adsorbate-atom-charge: 526 1 0.7 +Adsorbate-atom-charge: 526 2 -0.35 +Adsorbate-atom-charge: 527 0 -0.35 +Adsorbate-atom-charge: 527 1 0.7 +Adsorbate-atom-charge: 527 2 -0.35 +Adsorbate-atom-charge: 528 0 -0.35 +Adsorbate-atom-charge: 528 1 0.7 +Adsorbate-atom-charge: 528 2 -0.35 +Adsorbate-atom-charge: 529 0 -0.35 +Adsorbate-atom-charge: 529 1 0.7 +Adsorbate-atom-charge: 529 2 -0.35 +Adsorbate-atom-charge: 530 0 -0.35 +Adsorbate-atom-charge: 530 1 0.7 +Adsorbate-atom-charge: 530 2 -0.35 +Adsorbate-atom-charge: 531 0 -0.35 +Adsorbate-atom-charge: 531 1 0.7 +Adsorbate-atom-charge: 531 2 -0.35 +Adsorbate-atom-charge: 532 0 -0.35 +Adsorbate-atom-charge: 532 1 0.7 +Adsorbate-atom-charge: 532 2 -0.35 +Adsorbate-atom-charge: 533 0 -0.35 +Adsorbate-atom-charge: 533 1 0.7 +Adsorbate-atom-charge: 533 2 -0.35 +Adsorbate-atom-charge: 534 0 -0.35 +Adsorbate-atom-charge: 534 1 0.7 +Adsorbate-atom-charge: 534 2 -0.35 +Adsorbate-atom-charge: 535 0 -0.35 +Adsorbate-atom-charge: 535 1 0.7 +Adsorbate-atom-charge: 535 2 -0.35 +Adsorbate-atom-charge: 536 0 -0.35 +Adsorbate-atom-charge: 536 1 0.7 +Adsorbate-atom-charge: 536 2 -0.35 +Adsorbate-atom-charge: 537 0 -0.35 +Adsorbate-atom-charge: 537 1 0.7 +Adsorbate-atom-charge: 537 2 -0.35 +Adsorbate-atom-charge: 538 0 -0.35 +Adsorbate-atom-charge: 538 1 0.7 +Adsorbate-atom-charge: 538 2 -0.35 +Adsorbate-atom-charge: 539 0 -0.35 +Adsorbate-atom-charge: 539 1 0.7 +Adsorbate-atom-charge: 539 2 -0.35 +Adsorbate-atom-charge: 540 0 -0.35 +Adsorbate-atom-charge: 540 1 0.7 +Adsorbate-atom-charge: 540 2 -0.35 +Adsorbate-atom-charge: 541 0 -0.35 +Adsorbate-atom-charge: 541 1 0.7 +Adsorbate-atom-charge: 541 2 -0.35 +Adsorbate-atom-charge: 542 0 -0.35 +Adsorbate-atom-charge: 542 1 0.7 +Adsorbate-atom-charge: 542 2 -0.35 +Adsorbate-atom-charge: 543 0 -0.35 +Adsorbate-atom-charge: 543 1 0.7 +Adsorbate-atom-charge: 543 2 -0.35 +Adsorbate-atom-charge: 544 0 -0.35 +Adsorbate-atom-charge: 544 1 0.7 +Adsorbate-atom-charge: 544 2 -0.35 +Adsorbate-atom-charge: 545 0 -0.35 +Adsorbate-atom-charge: 545 1 0.7 +Adsorbate-atom-charge: 545 2 -0.35 +Adsorbate-atom-charge: 546 0 -0.35 +Adsorbate-atom-charge: 546 1 0.7 +Adsorbate-atom-charge: 546 2 -0.35 +Adsorbate-atom-charge: 547 0 -0.35 +Adsorbate-atom-charge: 547 1 0.7 +Adsorbate-atom-charge: 547 2 -0.35 +Adsorbate-atom-charge: 548 0 -0.35 +Adsorbate-atom-charge: 548 1 0.7 +Adsorbate-atom-charge: 548 2 -0.35 +Adsorbate-atom-charge: 549 0 -0.35 +Adsorbate-atom-charge: 549 1 0.7 +Adsorbate-atom-charge: 549 2 -0.35 +Adsorbate-atom-charge: 550 0 -0.35 +Adsorbate-atom-charge: 550 1 0.7 +Adsorbate-atom-charge: 550 2 -0.35 +Adsorbate-atom-charge: 551 0 -0.35 +Adsorbate-atom-charge: 551 1 0.7 +Adsorbate-atom-charge: 551 2 -0.35 +Adsorbate-atom-charge: 552 0 -0.35 +Adsorbate-atom-charge: 552 1 0.7 +Adsorbate-atom-charge: 552 2 -0.35 +Adsorbate-atom-charge: 553 0 -0.35 +Adsorbate-atom-charge: 553 1 0.7 +Adsorbate-atom-charge: 553 2 -0.35 +Adsorbate-atom-charge: 554 0 -0.35 +Adsorbate-atom-charge: 554 1 0.7 +Adsorbate-atom-charge: 554 2 -0.35 +Adsorbate-atom-charge: 555 0 -0.35 +Adsorbate-atom-charge: 555 1 0.7 +Adsorbate-atom-charge: 555 2 -0.35 +Adsorbate-atom-charge: 556 0 -0.35 +Adsorbate-atom-charge: 556 1 0.7 +Adsorbate-atom-charge: 556 2 -0.35 +Adsorbate-atom-charge: 557 0 -0.35 +Adsorbate-atom-charge: 557 1 0.7 +Adsorbate-atom-charge: 557 2 -0.35 +Adsorbate-atom-charge: 558 0 -0.35 +Adsorbate-atom-charge: 558 1 0.7 +Adsorbate-atom-charge: 558 2 -0.35 +Adsorbate-atom-charge: 559 0 -0.35 +Adsorbate-atom-charge: 559 1 0.7 +Adsorbate-atom-charge: 559 2 -0.35 +Adsorbate-atom-charge: 560 0 -0.35 +Adsorbate-atom-charge: 560 1 0.7 +Adsorbate-atom-charge: 560 2 -0.35 +Adsorbate-atom-charge: 561 0 -0.35 +Adsorbate-atom-charge: 561 1 0.7 +Adsorbate-atom-charge: 561 2 -0.35 +Adsorbate-atom-charge: 562 0 -0.35 +Adsorbate-atom-charge: 562 1 0.7 +Adsorbate-atom-charge: 562 2 -0.35 +Adsorbate-atom-charge: 563 0 -0.35 +Adsorbate-atom-charge: 563 1 0.7 +Adsorbate-atom-charge: 563 2 -0.35 +Adsorbate-atom-charge: 564 0 -0.35 +Adsorbate-atom-charge: 564 1 0.7 +Adsorbate-atom-charge: 564 2 -0.35 +Adsorbate-atom-charge: 565 0 -0.35 +Adsorbate-atom-charge: 565 1 0.7 +Adsorbate-atom-charge: 565 2 -0.35 +Adsorbate-atom-charge: 566 0 -0.35 +Adsorbate-atom-charge: 566 1 0.7 +Adsorbate-atom-charge: 566 2 -0.35 +Adsorbate-atom-charge: 567 0 -0.35 +Adsorbate-atom-charge: 567 1 0.7 +Adsorbate-atom-charge: 567 2 -0.35 +Adsorbate-atom-charge: 568 0 -0.35 +Adsorbate-atom-charge: 568 1 0.7 +Adsorbate-atom-charge: 568 2 -0.35 +Adsorbate-atom-charge: 569 0 -0.35 +Adsorbate-atom-charge: 569 1 0.7 +Adsorbate-atom-charge: 569 2 -0.35 +Adsorbate-atom-charge: 570 0 -0.35 +Adsorbate-atom-charge: 570 1 0.7 +Adsorbate-atom-charge: 570 2 -0.35 +Adsorbate-atom-charge: 571 0 -0.35 +Adsorbate-atom-charge: 571 1 0.7 +Adsorbate-atom-charge: 571 2 -0.35 +Adsorbate-atom-charge: 572 0 -0.35 +Adsorbate-atom-charge: 572 1 0.7 +Adsorbate-atom-charge: 572 2 -0.35 +Adsorbate-atom-charge: 573 0 -0.35 +Adsorbate-atom-charge: 573 1 0.7 +Adsorbate-atom-charge: 573 2 -0.35 +Adsorbate-atom-charge: 574 0 -0.35 +Adsorbate-atom-charge: 574 1 0.7 +Adsorbate-atom-charge: 574 2 -0.35 +Adsorbate-atom-charge: 575 0 -0.35 +Adsorbate-atom-charge: 575 1 0.7 +Adsorbate-atom-charge: 575 2 -0.35 +Adsorbate-atom-charge: 576 0 -0.35 +Adsorbate-atom-charge: 576 1 0.7 +Adsorbate-atom-charge: 576 2 -0.35 +Adsorbate-atom-charge: 577 0 -0.35 +Adsorbate-atom-charge: 577 1 0.7 +Adsorbate-atom-charge: 577 2 -0.35 +Adsorbate-atom-charge: 578 0 -0.35 +Adsorbate-atom-charge: 578 1 0.7 +Adsorbate-atom-charge: 578 2 -0.35 +Adsorbate-atom-charge: 579 0 -0.35 +Adsorbate-atom-charge: 579 1 0.7 +Adsorbate-atom-charge: 579 2 -0.35 +Adsorbate-atom-charge: 580 0 -0.35 +Adsorbate-atom-charge: 580 1 0.7 +Adsorbate-atom-charge: 580 2 -0.35 +Adsorbate-atom-charge: 581 0 -0.35 +Adsorbate-atom-charge: 581 1 0.7 +Adsorbate-atom-charge: 581 2 -0.35 +Adsorbate-atom-charge: 582 0 -0.35 +Adsorbate-atom-charge: 582 1 0.7 +Adsorbate-atom-charge: 582 2 -0.35 +Adsorbate-atom-charge: 583 0 -0.35 +Adsorbate-atom-charge: 583 1 0.7 +Adsorbate-atom-charge: 583 2 -0.35 +Adsorbate-atom-charge: 584 0 -0.35 +Adsorbate-atom-charge: 584 1 0.7 +Adsorbate-atom-charge: 584 2 -0.35 +Adsorbate-atom-charge: 585 0 -0.35 +Adsorbate-atom-charge: 585 1 0.7 +Adsorbate-atom-charge: 585 2 -0.35 +Adsorbate-atom-charge: 586 0 -0.35 +Adsorbate-atom-charge: 586 1 0.7 +Adsorbate-atom-charge: 586 2 -0.35 +Adsorbate-atom-charge: 587 0 -0.35 +Adsorbate-atom-charge: 587 1 0.7 +Adsorbate-atom-charge: 587 2 -0.35 +Adsorbate-atom-charge: 588 0 -0.35 +Adsorbate-atom-charge: 588 1 0.7 +Adsorbate-atom-charge: 588 2 -0.35 +Adsorbate-atom-charge: 589 0 -0.35 +Adsorbate-atom-charge: 589 1 0.7 +Adsorbate-atom-charge: 589 2 -0.35 +Adsorbate-atom-charge: 590 0 -0.35 +Adsorbate-atom-charge: 590 1 0.7 +Adsorbate-atom-charge: 590 2 -0.35 +Adsorbate-atom-charge: 591 0 -0.35 +Adsorbate-atom-charge: 591 1 0.7 +Adsorbate-atom-charge: 591 2 -0.35 +Adsorbate-atom-charge: 592 0 -0.35 +Adsorbate-atom-charge: 592 1 0.7 +Adsorbate-atom-charge: 592 2 -0.35 +Adsorbate-atom-charge: 593 0 -0.35 +Adsorbate-atom-charge: 593 1 0.7 +Adsorbate-atom-charge: 593 2 -0.35 +Adsorbate-atom-charge: 594 0 -0.35 +Adsorbate-atom-charge: 594 1 0.7 +Adsorbate-atom-charge: 594 2 -0.35 +Adsorbate-atom-charge: 595 0 -0.35 +Adsorbate-atom-charge: 595 1 0.7 +Adsorbate-atom-charge: 595 2 -0.35 +Adsorbate-atom-charge: 596 0 -0.35 +Adsorbate-atom-charge: 596 1 0.7 +Adsorbate-atom-charge: 596 2 -0.35 +Adsorbate-atom-charge: 597 0 -0.35 +Adsorbate-atom-charge: 597 1 0.7 +Adsorbate-atom-charge: 597 2 -0.35 +Adsorbate-atom-charge: 598 0 -0.35 +Adsorbate-atom-charge: 598 1 0.7 +Adsorbate-atom-charge: 598 2 -0.35 +Adsorbate-atom-charge: 599 0 -0.35 +Adsorbate-atom-charge: 599 1 0.7 +Adsorbate-atom-charge: 599 2 -0.35 +Adsorbate-atom-charge: 600 0 -0.35 +Adsorbate-atom-charge: 600 1 0.7 +Adsorbate-atom-charge: 600 2 -0.35 +Adsorbate-atom-charge: 601 0 -0.35 +Adsorbate-atom-charge: 601 1 0.7 +Adsorbate-atom-charge: 601 2 -0.35 +Adsorbate-atom-charge: 602 0 -0.35 +Adsorbate-atom-charge: 602 1 0.7 +Adsorbate-atom-charge: 602 2 -0.35 +Adsorbate-atom-charge: 603 0 -0.35 +Adsorbate-atom-charge: 603 1 0.7 +Adsorbate-atom-charge: 603 2 -0.35 +Adsorbate-atom-charge: 604 0 -0.35 +Adsorbate-atom-charge: 604 1 0.7 +Adsorbate-atom-charge: 604 2 -0.35 +Adsorbate-atom-charge: 605 0 -0.35 +Adsorbate-atom-charge: 605 1 0.7 +Adsorbate-atom-charge: 605 2 -0.35 +Adsorbate-atom-charge: 606 0 -0.35 +Adsorbate-atom-charge: 606 1 0.7 +Adsorbate-atom-charge: 606 2 -0.35 +Adsorbate-atom-charge: 607 0 -0.35 +Adsorbate-atom-charge: 607 1 0.7 +Adsorbate-atom-charge: 607 2 -0.35 +Adsorbate-atom-charge: 608 0 -0.35 +Adsorbate-atom-charge: 608 1 0.7 +Adsorbate-atom-charge: 608 2 -0.35 +Adsorbate-atom-charge: 609 0 -0.35 +Adsorbate-atom-charge: 609 1 0.7 +Adsorbate-atom-charge: 609 2 -0.35 +Adsorbate-atom-charge: 610 0 -0.35 +Adsorbate-atom-charge: 610 1 0.7 +Adsorbate-atom-charge: 610 2 -0.35 +Adsorbate-atom-charge: 611 0 -0.35 +Adsorbate-atom-charge: 611 1 0.7 +Adsorbate-atom-charge: 611 2 -0.35 +Adsorbate-atom-charge: 612 0 -0.35 +Adsorbate-atom-charge: 612 1 0.7 +Adsorbate-atom-charge: 612 2 -0.35 +Adsorbate-atom-charge: 613 0 -0.35 +Adsorbate-atom-charge: 613 1 0.7 +Adsorbate-atom-charge: 613 2 -0.35 +Adsorbate-atom-charge: 614 0 -0.35 +Adsorbate-atom-charge: 614 1 0.7 +Adsorbate-atom-charge: 614 2 -0.35 +Adsorbate-atom-charge: 615 0 -0.35 +Adsorbate-atom-charge: 615 1 0.7 +Adsorbate-atom-charge: 615 2 -0.35 +Adsorbate-atom-charge: 616 0 -0.35 +Adsorbate-atom-charge: 616 1 0.7 +Adsorbate-atom-charge: 616 2 -0.35 +Adsorbate-atom-charge: 617 0 -0.35 +Adsorbate-atom-charge: 617 1 0.7 +Adsorbate-atom-charge: 617 2 -0.35 +Adsorbate-atom-charge: 618 0 -0.35 +Adsorbate-atom-charge: 618 1 0.7 +Adsorbate-atom-charge: 618 2 -0.35 +Adsorbate-atom-charge: 619 0 -0.35 +Adsorbate-atom-charge: 619 1 0.7 +Adsorbate-atom-charge: 619 2 -0.35 +Adsorbate-atom-charge: 620 0 -0.35 +Adsorbate-atom-charge: 620 1 0.7 +Adsorbate-atom-charge: 620 2 -0.35 +Adsorbate-atom-charge: 621 0 -0.35 +Adsorbate-atom-charge: 621 1 0.7 +Adsorbate-atom-charge: 621 2 -0.35 +Adsorbate-atom-charge: 622 0 -0.35 +Adsorbate-atom-charge: 622 1 0.7 +Adsorbate-atom-charge: 622 2 -0.35 +Adsorbate-atom-charge: 623 0 -0.35 +Adsorbate-atom-charge: 623 1 0.7 +Adsorbate-atom-charge: 623 2 -0.35 +Adsorbate-atom-charge: 624 0 -0.35 +Adsorbate-atom-charge: 624 1 0.7 +Adsorbate-atom-charge: 624 2 -0.35 +Adsorbate-atom-charge: 625 0 -0.35 +Adsorbate-atom-charge: 625 1 0.7 +Adsorbate-atom-charge: 625 2 -0.35 +Adsorbate-atom-charge: 626 0 -0.35 +Adsorbate-atom-charge: 626 1 0.7 +Adsorbate-atom-charge: 626 2 -0.35 +Adsorbate-atom-charge: 627 0 -0.35 +Adsorbate-atom-charge: 627 1 0.7 +Adsorbate-atom-charge: 627 2 -0.35 +Adsorbate-atom-charge: 628 0 -0.35 +Adsorbate-atom-charge: 628 1 0.7 +Adsorbate-atom-charge: 628 2 -0.35 +Adsorbate-atom-charge: 629 0 -0.35 +Adsorbate-atom-charge: 629 1 0.7 +Adsorbate-atom-charge: 629 2 -0.35 +Adsorbate-atom-charge: 630 0 -0.35 +Adsorbate-atom-charge: 630 1 0.7 +Adsorbate-atom-charge: 630 2 -0.35 +Adsorbate-atom-charge: 631 0 -0.35 +Adsorbate-atom-charge: 631 1 0.7 +Adsorbate-atom-charge: 631 2 -0.35 +Adsorbate-atom-charge: 632 0 -0.35 +Adsorbate-atom-charge: 632 1 0.7 +Adsorbate-atom-charge: 632 2 -0.35 +Adsorbate-atom-charge: 633 0 -0.35 +Adsorbate-atom-charge: 633 1 0.7 +Adsorbate-atom-charge: 633 2 -0.35 +Adsorbate-atom-charge: 634 0 -0.35 +Adsorbate-atom-charge: 634 1 0.7 +Adsorbate-atom-charge: 634 2 -0.35 +Adsorbate-atom-charge: 635 0 -0.35 +Adsorbate-atom-charge: 635 1 0.7 +Adsorbate-atom-charge: 635 2 -0.35 +Adsorbate-atom-charge: 636 0 -0.35 +Adsorbate-atom-charge: 636 1 0.7 +Adsorbate-atom-charge: 636 2 -0.35 +Adsorbate-atom-charge: 637 0 -0.35 +Adsorbate-atom-charge: 637 1 0.7 +Adsorbate-atom-charge: 637 2 -0.35 +Adsorbate-atom-charge: 638 0 -0.35 +Adsorbate-atom-charge: 638 1 0.7 +Adsorbate-atom-charge: 638 2 -0.35 +Adsorbate-atom-charge: 639 0 -0.35 +Adsorbate-atom-charge: 639 1 0.7 +Adsorbate-atom-charge: 639 2 -0.35 +Adsorbate-atom-charge: 640 0 -0.35 +Adsorbate-atom-charge: 640 1 0.7 +Adsorbate-atom-charge: 640 2 -0.35 +Adsorbate-atom-charge: 641 0 -0.35 +Adsorbate-atom-charge: 641 1 0.7 +Adsorbate-atom-charge: 641 2 -0.35 +Adsorbate-atom-charge: 642 0 -0.35 +Adsorbate-atom-charge: 642 1 0.7 +Adsorbate-atom-charge: 642 2 -0.35 +Adsorbate-atom-charge: 643 0 -0.35 +Adsorbate-atom-charge: 643 1 0.7 +Adsorbate-atom-charge: 643 2 -0.35 +Adsorbate-atom-charge: 644 0 -0.35 +Adsorbate-atom-charge: 644 1 0.7 +Adsorbate-atom-charge: 644 2 -0.35 +Adsorbate-atom-charge: 645 0 -0.35 +Adsorbate-atom-charge: 645 1 0.7 +Adsorbate-atom-charge: 645 2 -0.35 +Adsorbate-atom-charge: 646 0 -0.35 +Adsorbate-atom-charge: 646 1 0.7 +Adsorbate-atom-charge: 646 2 -0.35 +Adsorbate-atom-charge: 647 0 -0.35 +Adsorbate-atom-charge: 647 1 0.7 +Adsorbate-atom-charge: 647 2 -0.35 +Adsorbate-atom-charge: 648 0 -0.35 +Adsorbate-atom-charge: 648 1 0.7 +Adsorbate-atom-charge: 648 2 -0.35 +Adsorbate-atom-charge: 649 0 -0.35 +Adsorbate-atom-charge: 649 1 0.7 +Adsorbate-atom-charge: 649 2 -0.35 +Adsorbate-atom-charge: 650 0 -0.35 +Adsorbate-atom-charge: 650 1 0.7 +Adsorbate-atom-charge: 650 2 -0.35 +Adsorbate-atom-charge: 651 0 -0.35 +Adsorbate-atom-charge: 651 1 0.7 +Adsorbate-atom-charge: 651 2 -0.35 +Adsorbate-atom-charge: 652 0 -0.35 +Adsorbate-atom-charge: 652 1 0.7 +Adsorbate-atom-charge: 652 2 -0.35 +Adsorbate-atom-charge: 653 0 -0.35 +Adsorbate-atom-charge: 653 1 0.7 +Adsorbate-atom-charge: 653 2 -0.35 +Adsorbate-atom-charge: 654 0 -0.35 +Adsorbate-atom-charge: 654 1 0.7 +Adsorbate-atom-charge: 654 2 -0.35 +Adsorbate-atom-charge: 655 0 -0.35 +Adsorbate-atom-charge: 655 1 0.7 +Adsorbate-atom-charge: 655 2 -0.35 +Adsorbate-atom-charge: 656 0 -0.35 +Adsorbate-atom-charge: 656 1 0.7 +Adsorbate-atom-charge: 656 2 -0.35 +Adsorbate-atom-charge: 657 0 -0.35 +Adsorbate-atom-charge: 657 1 0.7 +Adsorbate-atom-charge: 657 2 -0.35 +Adsorbate-atom-charge: 658 0 -0.35 +Adsorbate-atom-charge: 658 1 0.7 +Adsorbate-atom-charge: 658 2 -0.35 +Adsorbate-atom-charge: 659 0 -0.35 +Adsorbate-atom-charge: 659 1 0.7 +Adsorbate-atom-charge: 659 2 -0.35 +Adsorbate-atom-charge: 660 0 -0.35 +Adsorbate-atom-charge: 660 1 0.7 +Adsorbate-atom-charge: 660 2 -0.35 +Adsorbate-atom-charge: 661 0 -0.35 +Adsorbate-atom-charge: 661 1 0.7 +Adsorbate-atom-charge: 661 2 -0.35 +Adsorbate-atom-charge: 662 0 -0.35 +Adsorbate-atom-charge: 662 1 0.7 +Adsorbate-atom-charge: 662 2 -0.35 +Adsorbate-atom-charge: 663 0 -0.35 +Adsorbate-atom-charge: 663 1 0.7 +Adsorbate-atom-charge: 663 2 -0.35 +Adsorbate-atom-charge: 664 0 -0.35 +Adsorbate-atom-charge: 664 1 0.7 +Adsorbate-atom-charge: 664 2 -0.35 +Adsorbate-atom-charge: 665 0 -0.35 +Adsorbate-atom-charge: 665 1 0.7 +Adsorbate-atom-charge: 665 2 -0.35 +Adsorbate-atom-charge: 666 0 -0.35 +Adsorbate-atom-charge: 666 1 0.7 +Adsorbate-atom-charge: 666 2 -0.35 +Adsorbate-atom-charge: 667 0 -0.35 +Adsorbate-atom-charge: 667 1 0.7 +Adsorbate-atom-charge: 667 2 -0.35 +Adsorbate-atom-charge: 668 0 -0.35 +Adsorbate-atom-charge: 668 1 0.7 +Adsorbate-atom-charge: 668 2 -0.35 +Adsorbate-atom-charge: 669 0 -0.35 +Adsorbate-atom-charge: 669 1 0.7 +Adsorbate-atom-charge: 669 2 -0.35 +Adsorbate-atom-charge: 670 0 -0.35 +Adsorbate-atom-charge: 670 1 0.7 +Adsorbate-atom-charge: 670 2 -0.35 +Adsorbate-atom-charge: 671 0 -0.35 +Adsorbate-atom-charge: 671 1 0.7 +Adsorbate-atom-charge: 671 2 -0.35 +Adsorbate-atom-charge: 672 0 -0.35 +Adsorbate-atom-charge: 672 1 0.7 +Adsorbate-atom-charge: 672 2 -0.35 +Adsorbate-atom-charge: 673 0 -0.35 +Adsorbate-atom-charge: 673 1 0.7 +Adsorbate-atom-charge: 673 2 -0.35 +Adsorbate-atom-charge: 674 0 -0.35 +Adsorbate-atom-charge: 674 1 0.7 +Adsorbate-atom-charge: 674 2 -0.35 +Adsorbate-atom-charge: 675 0 -0.35 +Adsorbate-atom-charge: 675 1 0.7 +Adsorbate-atom-charge: 675 2 -0.35 +Adsorbate-atom-charge: 676 0 -0.35 +Adsorbate-atom-charge: 676 1 0.7 +Adsorbate-atom-charge: 676 2 -0.35 +Adsorbate-atom-charge: 677 0 -0.35 +Adsorbate-atom-charge: 677 1 0.7 +Adsorbate-atom-charge: 677 2 -0.35 +Adsorbate-atom-charge: 678 0 -0.35 +Adsorbate-atom-charge: 678 1 0.7 +Adsorbate-atom-charge: 678 2 -0.35 +Adsorbate-atom-charge: 679 0 -0.35 +Adsorbate-atom-charge: 679 1 0.7 +Adsorbate-atom-charge: 679 2 -0.35 +Adsorbate-atom-charge: 680 0 -0.35 +Adsorbate-atom-charge: 680 1 0.7 +Adsorbate-atom-charge: 680 2 -0.35 +Adsorbate-atom-charge: 681 0 -0.35 +Adsorbate-atom-charge: 681 1 0.7 +Adsorbate-atom-charge: 681 2 -0.35 +Adsorbate-atom-charge: 682 0 -0.35 +Adsorbate-atom-charge: 682 1 0.7 +Adsorbate-atom-charge: 682 2 -0.35 +Adsorbate-atom-charge: 683 0 -0.35 +Adsorbate-atom-charge: 683 1 0.7 +Adsorbate-atom-charge: 683 2 -0.35 +Adsorbate-atom-charge: 684 0 -0.35 +Adsorbate-atom-charge: 684 1 0.7 +Adsorbate-atom-charge: 684 2 -0.35 +Adsorbate-atom-charge: 685 0 -0.35 +Adsorbate-atom-charge: 685 1 0.7 +Adsorbate-atom-charge: 685 2 -0.35 +Adsorbate-atom-charge: 686 0 -0.35 +Adsorbate-atom-charge: 686 1 0.7 +Adsorbate-atom-charge: 686 2 -0.35 +Adsorbate-atom-charge: 687 0 -0.35 +Adsorbate-atom-charge: 687 1 0.7 +Adsorbate-atom-charge: 687 2 -0.35 +Adsorbate-atom-charge: 688 0 -0.35 +Adsorbate-atom-charge: 688 1 0.7 +Adsorbate-atom-charge: 688 2 -0.35 +Adsorbate-atom-charge: 689 0 -0.35 +Adsorbate-atom-charge: 689 1 0.7 +Adsorbate-atom-charge: 689 2 -0.35 +Adsorbate-atom-charge: 690 0 -0.35 +Adsorbate-atom-charge: 690 1 0.7 +Adsorbate-atom-charge: 690 2 -0.35 +Adsorbate-atom-charge: 691 0 -0.35 +Adsorbate-atom-charge: 691 1 0.7 +Adsorbate-atom-charge: 691 2 -0.35 +Adsorbate-atom-charge: 692 0 -0.35 +Adsorbate-atom-charge: 692 1 0.7 +Adsorbate-atom-charge: 692 2 -0.35 +Adsorbate-atom-charge: 693 0 -0.35 +Adsorbate-atom-charge: 693 1 0.7 +Adsorbate-atom-charge: 693 2 -0.35 +Adsorbate-atom-charge: 694 0 -0.35 +Adsorbate-atom-charge: 694 1 0.7 +Adsorbate-atom-charge: 694 2 -0.35 +Adsorbate-atom-charge: 695 0 -0.35 +Adsorbate-atom-charge: 695 1 0.7 +Adsorbate-atom-charge: 695 2 -0.35 +Adsorbate-atom-charge: 696 0 -0.35 +Adsorbate-atom-charge: 696 1 0.7 +Adsorbate-atom-charge: 696 2 -0.35 +Adsorbate-atom-charge: 697 0 -0.35 +Adsorbate-atom-charge: 697 1 0.7 +Adsorbate-atom-charge: 697 2 -0.35 +Adsorbate-atom-charge: 698 0 -0.35 +Adsorbate-atom-charge: 698 1 0.7 +Adsorbate-atom-charge: 698 2 -0.35 +Adsorbate-atom-charge: 699 0 -0.35 +Adsorbate-atom-charge: 699 1 0.7 +Adsorbate-atom-charge: 699 2 -0.35 +Adsorbate-atom-charge: 700 0 -0.35 +Adsorbate-atom-charge: 700 1 0.7 +Adsorbate-atom-charge: 700 2 -0.35 +Adsorbate-atom-charge: 701 0 -0.35 +Adsorbate-atom-charge: 701 1 0.7 +Adsorbate-atom-charge: 701 2 -0.35 +Adsorbate-atom-charge: 702 0 -0.35 +Adsorbate-atom-charge: 702 1 0.7 +Adsorbate-atom-charge: 702 2 -0.35 +Adsorbate-atom-charge: 703 0 -0.35 +Adsorbate-atom-charge: 703 1 0.7 +Adsorbate-atom-charge: 703 2 -0.35 +Adsorbate-atom-charge: 704 0 -0.35 +Adsorbate-atom-charge: 704 1 0.7 +Adsorbate-atom-charge: 704 2 -0.35 +Adsorbate-atom-charge: 705 0 -0.35 +Adsorbate-atom-charge: 705 1 0.7 +Adsorbate-atom-charge: 705 2 -0.35 +Adsorbate-atom-charge: 706 0 -0.35 +Adsorbate-atom-charge: 706 1 0.7 +Adsorbate-atom-charge: 706 2 -0.35 +Adsorbate-atom-charge: 707 0 -0.35 +Adsorbate-atom-charge: 707 1 0.7 +Adsorbate-atom-charge: 707 2 -0.35 +Adsorbate-atom-charge: 708 0 -0.35 +Adsorbate-atom-charge: 708 1 0.7 +Adsorbate-atom-charge: 708 2 -0.35 +Adsorbate-atom-charge: 709 0 -0.35 +Adsorbate-atom-charge: 709 1 0.7 +Adsorbate-atom-charge: 709 2 -0.35 +Adsorbate-atom-charge: 710 0 -0.35 +Adsorbate-atom-charge: 710 1 0.7 +Adsorbate-atom-charge: 710 2 -0.35 +Adsorbate-atom-charge: 711 0 -0.35 +Adsorbate-atom-charge: 711 1 0.7 +Adsorbate-atom-charge: 711 2 -0.35 +Adsorbate-atom-charge: 712 0 -0.35 +Adsorbate-atom-charge: 712 1 0.7 +Adsorbate-atom-charge: 712 2 -0.35 +Adsorbate-atom-charge: 713 0 -0.35 +Adsorbate-atom-charge: 713 1 0.7 +Adsorbate-atom-charge: 713 2 -0.35 +Adsorbate-atom-charge: 714 0 -0.35 +Adsorbate-atom-charge: 714 1 0.7 +Adsorbate-atom-charge: 714 2 -0.35 +Adsorbate-atom-charge: 715 0 -0.35 +Adsorbate-atom-charge: 715 1 0.7 +Adsorbate-atom-charge: 715 2 -0.35 +Adsorbate-atom-charge: 716 0 -0.35 +Adsorbate-atom-charge: 716 1 0.7 +Adsorbate-atom-charge: 716 2 -0.35 +Adsorbate-atom-charge: 717 0 -0.35 +Adsorbate-atom-charge: 717 1 0.7 +Adsorbate-atom-charge: 717 2 -0.35 +Adsorbate-atom-charge: 718 0 -0.35 +Adsorbate-atom-charge: 718 1 0.7 +Adsorbate-atom-charge: 718 2 -0.35 +Adsorbate-atom-charge: 719 0 -0.35 +Adsorbate-atom-charge: 719 1 0.7 +Adsorbate-atom-charge: 719 2 -0.35 +Adsorbate-atom-charge: 720 0 -0.35 +Adsorbate-atom-charge: 720 1 0.7 +Adsorbate-atom-charge: 720 2 -0.35 +Adsorbate-atom-charge: 721 0 -0.35 +Adsorbate-atom-charge: 721 1 0.7 +Adsorbate-atom-charge: 721 2 -0.35 +Adsorbate-atom-charge: 722 0 -0.35 +Adsorbate-atom-charge: 722 1 0.7 +Adsorbate-atom-charge: 722 2 -0.35 +Adsorbate-atom-charge: 723 0 -0.35 +Adsorbate-atom-charge: 723 1 0.7 +Adsorbate-atom-charge: 723 2 -0.35 +Adsorbate-atom-charge: 724 0 -0.35 +Adsorbate-atom-charge: 724 1 0.7 +Adsorbate-atom-charge: 724 2 -0.35 +Adsorbate-atom-charge: 725 0 -0.35 +Adsorbate-atom-charge: 725 1 0.7 +Adsorbate-atom-charge: 725 2 -0.35 +Adsorbate-atom-charge: 726 0 -0.35 +Adsorbate-atom-charge: 726 1 0.7 +Adsorbate-atom-charge: 726 2 -0.35 +Adsorbate-atom-charge: 727 0 -0.35 +Adsorbate-atom-charge: 727 1 0.7 +Adsorbate-atom-charge: 727 2 -0.35 +Adsorbate-atom-charge: 728 0 -0.35 +Adsorbate-atom-charge: 728 1 0.7 +Adsorbate-atom-charge: 728 2 -0.35 +Adsorbate-atom-charge: 729 0 -0.35 +Adsorbate-atom-charge: 729 1 0.7 +Adsorbate-atom-charge: 729 2 -0.35 +Adsorbate-atom-charge: 730 0 -0.35 +Adsorbate-atom-charge: 730 1 0.7 +Adsorbate-atom-charge: 730 2 -0.35 +Adsorbate-atom-charge: 731 0 -0.35 +Adsorbate-atom-charge: 731 1 0.7 +Adsorbate-atom-charge: 731 2 -0.35 +Adsorbate-atom-charge: 732 0 -0.35 +Adsorbate-atom-charge: 732 1 0.7 +Adsorbate-atom-charge: 732 2 -0.35 +Adsorbate-atom-charge: 733 0 -0.35 +Adsorbate-atom-charge: 733 1 0.7 +Adsorbate-atom-charge: 733 2 -0.35 +Adsorbate-atom-charge: 734 0 -0.35 +Adsorbate-atom-charge: 734 1 0.7 +Adsorbate-atom-charge: 734 2 -0.35 +Adsorbate-atom-charge: 735 0 -0.35 +Adsorbate-atom-charge: 735 1 0.7 +Adsorbate-atom-charge: 735 2 -0.35 +Adsorbate-atom-charge: 736 0 -0.35 +Adsorbate-atom-charge: 736 1 0.7 +Adsorbate-atom-charge: 736 2 -0.35 +Adsorbate-atom-charge: 737 0 -0.35 +Adsorbate-atom-charge: 737 1 0.7 +Adsorbate-atom-charge: 737 2 -0.35 +Adsorbate-atom-charge: 738 0 -0.35 +Adsorbate-atom-charge: 738 1 0.7 +Adsorbate-atom-charge: 738 2 -0.35 +Adsorbate-atom-charge: 739 0 -0.35 +Adsorbate-atom-charge: 739 1 0.7 +Adsorbate-atom-charge: 739 2 -0.35 +Adsorbate-atom-charge: 740 0 -0.35 +Adsorbate-atom-charge: 740 1 0.7 +Adsorbate-atom-charge: 740 2 -0.35 +Adsorbate-atom-charge: 741 0 -0.35 +Adsorbate-atom-charge: 741 1 0.7 +Adsorbate-atom-charge: 741 2 -0.35 +Adsorbate-atom-charge: 742 0 -0.35 +Adsorbate-atom-charge: 742 1 0.7 +Adsorbate-atom-charge: 742 2 -0.35 +Adsorbate-atom-charge: 743 0 -0.35 +Adsorbate-atom-charge: 743 1 0.7 +Adsorbate-atom-charge: 743 2 -0.35 +Adsorbate-atom-charge: 744 0 -0.35 +Adsorbate-atom-charge: 744 1 0.7 +Adsorbate-atom-charge: 744 2 -0.35 +Adsorbate-atom-charge: 745 0 -0.35 +Adsorbate-atom-charge: 745 1 0.7 +Adsorbate-atom-charge: 745 2 -0.35 +Adsorbate-atom-charge: 746 0 -0.35 +Adsorbate-atom-charge: 746 1 0.7 +Adsorbate-atom-charge: 746 2 -0.35 +Adsorbate-atom-charge: 747 0 -0.35 +Adsorbate-atom-charge: 747 1 0.7 +Adsorbate-atom-charge: 747 2 -0.35 +Adsorbate-atom-charge: 748 0 -0.35 +Adsorbate-atom-charge: 748 1 0.7 +Adsorbate-atom-charge: 748 2 -0.35 +Adsorbate-atom-charge: 749 0 -0.35 +Adsorbate-atom-charge: 749 1 0.7 +Adsorbate-atom-charge: 749 2 -0.35 +Adsorbate-atom-charge: 750 0 -0.35 +Adsorbate-atom-charge: 750 1 0.7 +Adsorbate-atom-charge: 750 2 -0.35 +Adsorbate-atom-charge: 751 0 -0.35 +Adsorbate-atom-charge: 751 1 0.7 +Adsorbate-atom-charge: 751 2 -0.35 +Adsorbate-atom-charge: 752 0 -0.35 +Adsorbate-atom-charge: 752 1 0.7 +Adsorbate-atom-charge: 752 2 -0.35 +Adsorbate-atom-charge: 753 0 -0.35 +Adsorbate-atom-charge: 753 1 0.7 +Adsorbate-atom-charge: 753 2 -0.35 +Adsorbate-atom-charge: 754 0 -0.35 +Adsorbate-atom-charge: 754 1 0.7 +Adsorbate-atom-charge: 754 2 -0.35 +Adsorbate-atom-charge: 755 0 -0.35 +Adsorbate-atom-charge: 755 1 0.7 +Adsorbate-atom-charge: 755 2 -0.35 +Adsorbate-atom-charge: 756 0 -0.35 +Adsorbate-atom-charge: 756 1 0.7 +Adsorbate-atom-charge: 756 2 -0.35 +Adsorbate-atom-charge: 757 0 -0.35 +Adsorbate-atom-charge: 757 1 0.7 +Adsorbate-atom-charge: 757 2 -0.35 +Adsorbate-atom-charge: 758 0 -0.35 +Adsorbate-atom-charge: 758 1 0.7 +Adsorbate-atom-charge: 758 2 -0.35 +Adsorbate-atom-charge: 759 0 -0.35 +Adsorbate-atom-charge: 759 1 0.7 +Adsorbate-atom-charge: 759 2 -0.35 +Adsorbate-atom-charge: 760 0 -0.35 +Adsorbate-atom-charge: 760 1 0.7 +Adsorbate-atom-charge: 760 2 -0.35 +Adsorbate-atom-charge: 761 0 -0.35 +Adsorbate-atom-charge: 761 1 0.7 +Adsorbate-atom-charge: 761 2 -0.35 +Adsorbate-atom-charge: 762 0 -0.35 +Adsorbate-atom-charge: 762 1 0.7 +Adsorbate-atom-charge: 762 2 -0.35 +Adsorbate-atom-charge: 763 0 -0.35 +Adsorbate-atom-charge: 763 1 0.7 +Adsorbate-atom-charge: 763 2 -0.35 +Adsorbate-atom-charge: 764 0 -0.35 +Adsorbate-atom-charge: 764 1 0.7 +Adsorbate-atom-charge: 764 2 -0.35 +Adsorbate-atom-charge: 765 0 -0.35 +Adsorbate-atom-charge: 765 1 0.7 +Adsorbate-atom-charge: 765 2 -0.35 +Adsorbate-atom-charge: 766 0 -0.35 +Adsorbate-atom-charge: 766 1 0.7 +Adsorbate-atom-charge: 766 2 -0.35 +Adsorbate-atom-charge: 767 0 -0.35 +Adsorbate-atom-charge: 767 1 0.7 +Adsorbate-atom-charge: 767 2 -0.35 +Adsorbate-atom-charge: 768 0 -0.35 +Adsorbate-atom-charge: 768 1 0.7 +Adsorbate-atom-charge: 768 2 -0.35 +Adsorbate-atom-charge: 769 0 -0.35 +Adsorbate-atom-charge: 769 1 0.7 +Adsorbate-atom-charge: 769 2 -0.35 +Adsorbate-atom-charge: 770 0 -0.35 +Adsorbate-atom-charge: 770 1 0.7 +Adsorbate-atom-charge: 770 2 -0.35 +Adsorbate-atom-charge: 771 0 -0.35 +Adsorbate-atom-charge: 771 1 0.7 +Adsorbate-atom-charge: 771 2 -0.35 +Adsorbate-atom-charge: 772 0 -0.35 +Adsorbate-atom-charge: 772 1 0.7 +Adsorbate-atom-charge: 772 2 -0.35 +Adsorbate-atom-charge: 773 0 -0.35 +Adsorbate-atom-charge: 773 1 0.7 +Adsorbate-atom-charge: 773 2 -0.35 +Adsorbate-atom-charge: 774 0 -0.35 +Adsorbate-atom-charge: 774 1 0.7 +Adsorbate-atom-charge: 774 2 -0.35 +Adsorbate-atom-charge: 775 0 -0.35 +Adsorbate-atom-charge: 775 1 0.7 +Adsorbate-atom-charge: 775 2 -0.35 +Adsorbate-atom-charge: 776 0 -0.35 +Adsorbate-atom-charge: 776 1 0.7 +Adsorbate-atom-charge: 776 2 -0.35 +Adsorbate-atom-charge: 777 0 -0.35 +Adsorbate-atom-charge: 777 1 0.7 +Adsorbate-atom-charge: 777 2 -0.35 +Adsorbate-atom-charge: 778 0 -0.35 +Adsorbate-atom-charge: 778 1 0.7 +Adsorbate-atom-charge: 778 2 -0.35 +Adsorbate-atom-charge: 779 0 -0.35 +Adsorbate-atom-charge: 779 1 0.7 +Adsorbate-atom-charge: 779 2 -0.35 +Adsorbate-atom-charge: 780 0 -0.35 +Adsorbate-atom-charge: 780 1 0.7 +Adsorbate-atom-charge: 780 2 -0.35 +Adsorbate-atom-charge: 781 0 -0.35 +Adsorbate-atom-charge: 781 1 0.7 +Adsorbate-atom-charge: 781 2 -0.35 +Adsorbate-atom-charge: 782 0 -0.35 +Adsorbate-atom-charge: 782 1 0.7 +Adsorbate-atom-charge: 782 2 -0.35 +Adsorbate-atom-charge: 783 0 -0.35 +Adsorbate-atom-charge: 783 1 0.7 +Adsorbate-atom-charge: 783 2 -0.35 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+Adsorbate-atom-fixed: 834 1 0 0 0 +Adsorbate-atom-fixed: 834 2 0 0 0 +Adsorbate-atom-fixed: 835 0 0 0 0 +Adsorbate-atom-fixed: 835 1 0 0 0 +Adsorbate-atom-fixed: 835 2 0 0 0 +Adsorbate-atom-fixed: 836 0 0 0 0 +Adsorbate-atom-fixed: 836 1 0 0 0 +Adsorbate-atom-fixed: 836 2 0 0 0 diff --git a/Examples/NVT-Gibbs/Restart/System_0/restartfile b/Examples/NVT-Gibbs/Restart/System_0/restartfile index 8f0c3a6..44536f6 100644 --- a/Examples/NVT-Gibbs/Restart/System_0/restartfile +++ b/Examples/NVT-Gibbs/Restart/System_0/restartfile @@ -1,15 +1,15 @@ Cell info: ======================================================================== number-of-unit-cells: 1 1 1 -unit-cell-vector-a: 38.6755 0 0 -unit-cell-vector-b: 2.36819e-15 38.6755 0 -unit-cell-vector-c: 2.36819e-15 2.36819e-15 38.6755 +unit-cell-vector-a: 38.0649 0 0 +unit-cell-vector-b: 2.3308e-15 38.0649 0 +unit-cell-vector-c: 2.3308e-15 2.3308e-15 38.0649 -cell-vector-a: 38.6755 0 0 -cell-vector-b: 2.36819e-15 38.6755 0 -cell-vector-c: 2.36819e-15 2.36819e-15 38.6755 +cell-vector-a: 38.0649 0 0 +cell-vector-b: 2.3308e-15 38.0649 0 +cell-vector-c: 2.3308e-15 2.3308e-15 38.0649 -cell-lengths: 38.6755 38.6755 38.6755 +cell-lengths: 38.0649 38.0649 38.0649 cell-angles: 90 90 90 @@ -27,1821 +27,2475 @@ Target-box-shape-change: 0.500000 Target-Gibbs-volume-change: 0.500000 -Components: 1 (Adsorbates 601, Cations 0) +Components: 1 (Adsorbates 819, Cations 0) ======================================================================== Components 0 (CO2) -Maximum-translation-change component 0: 3.61 3.61 3.61 +Maximum-translation-change component 0: 1.47168 1.47168 1.47168 Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 -Maximum-rotation-change component 0: 0.577251 0.577251 0.577251 +Maximum-rotation-change component 0: 0.24136 0.24136 0.24136 Reactions: 0 -Component: 0 Adsorbate 601 molecules of CO2 +Component: 0 Adsorbate 819 molecules of CO2 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-Adsorbate-atom-charge: 22 0 -0.3256 -Adsorbate-atom-charge: 22 1 0.6512 -Adsorbate-atom-charge: 22 2 -0.3256 -Adsorbate-atom-charge: 23 0 -0.3256 -Adsorbate-atom-charge: 23 1 0.6512 -Adsorbate-atom-charge: 23 2 -0.3256 -Adsorbate-atom-charge: 24 0 -0.3256 -Adsorbate-atom-charge: 24 1 0.6512 -Adsorbate-atom-charge: 24 2 -0.3256 -Adsorbate-atom-charge: 25 0 -0.3256 -Adsorbate-atom-charge: 25 1 0.6512 -Adsorbate-atom-charge: 25 2 -0.3256 -Adsorbate-atom-charge: 26 0 -0.3256 -Adsorbate-atom-charge: 26 1 0.6512 -Adsorbate-atom-charge: 26 2 -0.3256 -Adsorbate-atom-charge: 27 0 -0.3256 -Adsorbate-atom-charge: 27 1 0.6512 -Adsorbate-atom-charge: 27 2 -0.3256 -Adsorbate-atom-charge: 28 0 -0.3256 -Adsorbate-atom-charge: 28 1 0.6512 -Adsorbate-atom-charge: 28 2 -0.3256 -Adsorbate-atom-charge: 29 0 -0.3256 -Adsorbate-atom-charge: 29 1 0.6512 -Adsorbate-atom-charge: 29 2 -0.3256 -Adsorbate-atom-charge: 30 0 -0.3256 -Adsorbate-atom-charge: 30 1 0.6512 -Adsorbate-atom-charge: 30 2 -0.3256 -Adsorbate-atom-charge: 31 0 -0.3256 -Adsorbate-atom-charge: 31 1 0.6512 -Adsorbate-atom-charge: 31 2 -0.3256 -Adsorbate-atom-charge: 32 0 -0.3256 -Adsorbate-atom-charge: 32 1 0.6512 -Adsorbate-atom-charge: 32 2 -0.3256 -Adsorbate-atom-charge: 33 0 -0.3256 -Adsorbate-atom-charge: 33 1 0.6512 -Adsorbate-atom-charge: 33 2 -0.3256 -Adsorbate-atom-charge: 34 0 -0.3256 -Adsorbate-atom-charge: 34 1 0.6512 -Adsorbate-atom-charge: 34 2 -0.3256 -Adsorbate-atom-charge: 35 0 -0.3256 -Adsorbate-atom-charge: 35 1 0.6512 -Adsorbate-atom-charge: 35 2 -0.3256 -Adsorbate-atom-charge: 36 0 -0.3256 -Adsorbate-atom-charge: 36 1 0.6512 -Adsorbate-atom-charge: 36 2 -0.3256 -Adsorbate-atom-charge: 37 0 -0.3256 -Adsorbate-atom-charge: 37 1 0.6512 -Adsorbate-atom-charge: 37 2 -0.3256 -Adsorbate-atom-charge: 38 0 -0.3256 -Adsorbate-atom-charge: 38 1 0.6512 -Adsorbate-atom-charge: 38 2 -0.3256 -Adsorbate-atom-charge: 39 0 -0.3256 -Adsorbate-atom-charge: 39 1 0.6512 -Adsorbate-atom-charge: 39 2 -0.3256 -Adsorbate-atom-charge: 40 0 -0.3256 -Adsorbate-atom-charge: 40 1 0.6512 -Adsorbate-atom-charge: 40 2 -0.3256 -Adsorbate-atom-charge: 41 0 -0.3256 -Adsorbate-atom-charge: 41 1 0.6512 -Adsorbate-atom-charge: 41 2 -0.3256 -Adsorbate-atom-charge: 42 0 -0.3256 -Adsorbate-atom-charge: 42 1 0.6512 -Adsorbate-atom-charge: 42 2 -0.3256 -Adsorbate-atom-charge: 43 0 -0.3256 -Adsorbate-atom-charge: 43 1 0.6512 -Adsorbate-atom-charge: 43 2 -0.3256 -Adsorbate-atom-charge: 44 0 -0.3256 -Adsorbate-atom-charge: 44 1 0.6512 -Adsorbate-atom-charge: 44 2 -0.3256 -Adsorbate-atom-charge: 45 0 -0.3256 -Adsorbate-atom-charge: 45 1 0.6512 -Adsorbate-atom-charge: 45 2 -0.3256 -Adsorbate-atom-charge: 46 0 -0.3256 -Adsorbate-atom-charge: 46 1 0.6512 -Adsorbate-atom-charge: 46 2 -0.3256 -Adsorbate-atom-charge: 47 0 -0.3256 -Adsorbate-atom-charge: 47 1 0.6512 -Adsorbate-atom-charge: 47 2 -0.3256 -Adsorbate-atom-charge: 48 0 -0.3256 -Adsorbate-atom-charge: 48 1 0.6512 -Adsorbate-atom-charge: 48 2 -0.3256 -Adsorbate-atom-charge: 49 0 -0.3256 -Adsorbate-atom-charge: 49 1 0.6512 -Adsorbate-atom-charge: 49 2 -0.3256 -Adsorbate-atom-charge: 50 0 -0.3256 -Adsorbate-atom-charge: 50 1 0.6512 -Adsorbate-atom-charge: 50 2 -0.3256 -Adsorbate-atom-charge: 51 0 -0.3256 -Adsorbate-atom-charge: 51 1 0.6512 -Adsorbate-atom-charge: 51 2 -0.3256 -Adsorbate-atom-charge: 52 0 -0.3256 -Adsorbate-atom-charge: 52 1 0.6512 -Adsorbate-atom-charge: 52 2 -0.3256 -Adsorbate-atom-charge: 53 0 -0.3256 -Adsorbate-atom-charge: 53 1 0.6512 -Adsorbate-atom-charge: 53 2 -0.3256 -Adsorbate-atom-charge: 54 0 -0.3256 -Adsorbate-atom-charge: 54 1 0.6512 -Adsorbate-atom-charge: 54 2 -0.3256 -Adsorbate-atom-charge: 55 0 -0.3256 -Adsorbate-atom-charge: 55 1 0.6512 -Adsorbate-atom-charge: 55 2 -0.3256 -Adsorbate-atom-charge: 56 0 -0.3256 -Adsorbate-atom-charge: 56 1 0.6512 -Adsorbate-atom-charge: 56 2 -0.3256 -Adsorbate-atom-charge: 57 0 -0.3256 -Adsorbate-atom-charge: 57 1 0.6512 -Adsorbate-atom-charge: 57 2 -0.3256 -Adsorbate-atom-charge: 58 0 -0.3256 -Adsorbate-atom-charge: 58 1 0.6512 -Adsorbate-atom-charge: 58 2 -0.3256 -Adsorbate-atom-charge: 59 0 -0.3256 -Adsorbate-atom-charge: 59 1 0.6512 -Adsorbate-atom-charge: 59 2 -0.3256 -Adsorbate-atom-charge: 60 0 -0.3256 -Adsorbate-atom-charge: 60 1 0.6512 -Adsorbate-atom-charge: 60 2 -0.3256 -Adsorbate-atom-charge: 61 0 -0.3256 -Adsorbate-atom-charge: 61 1 0.6512 -Adsorbate-atom-charge: 61 2 -0.3256 -Adsorbate-atom-charge: 62 0 -0.3256 -Adsorbate-atom-charge: 62 1 0.6512 -Adsorbate-atom-charge: 62 2 -0.3256 -Adsorbate-atom-charge: 63 0 -0.3256 -Adsorbate-atom-charge: 63 1 0.6512 -Adsorbate-atom-charge: 63 2 -0.3256 -Adsorbate-atom-charge: 64 0 -0.3256 -Adsorbate-atom-charge: 64 1 0.6512 -Adsorbate-atom-charge: 64 2 -0.3256 -Adsorbate-atom-charge: 65 0 -0.3256 -Adsorbate-atom-charge: 65 1 0.6512 -Adsorbate-atom-charge: 65 2 -0.3256 -Adsorbate-atom-charge: 66 0 -0.3256 -Adsorbate-atom-charge: 66 1 0.6512 -Adsorbate-atom-charge: 66 2 -0.3256 -Adsorbate-atom-charge: 67 0 -0.3256 -Adsorbate-atom-charge: 67 1 0.6512 -Adsorbate-atom-charge: 67 2 -0.3256 -Adsorbate-atom-charge: 68 0 -0.3256 -Adsorbate-atom-charge: 68 1 0.6512 -Adsorbate-atom-charge: 68 2 -0.3256 -Adsorbate-atom-charge: 69 0 -0.3256 -Adsorbate-atom-charge: 69 1 0.6512 -Adsorbate-atom-charge: 69 2 -0.3256 -Adsorbate-atom-charge: 70 0 -0.3256 -Adsorbate-atom-charge: 70 1 0.6512 -Adsorbate-atom-charge: 70 2 -0.3256 -Adsorbate-atom-charge: 71 0 -0.3256 -Adsorbate-atom-charge: 71 1 0.6512 -Adsorbate-atom-charge: 71 2 -0.3256 -Adsorbate-atom-charge: 72 0 -0.3256 -Adsorbate-atom-charge: 72 1 0.6512 -Adsorbate-atom-charge: 72 2 -0.3256 -Adsorbate-atom-charge: 73 0 -0.3256 -Adsorbate-atom-charge: 73 1 0.6512 -Adsorbate-atom-charge: 73 2 -0.3256 -Adsorbate-atom-charge: 74 0 -0.3256 -Adsorbate-atom-charge: 74 1 0.6512 -Adsorbate-atom-charge: 74 2 -0.3256 -Adsorbate-atom-charge: 75 0 -0.3256 -Adsorbate-atom-charge: 75 1 0.6512 -Adsorbate-atom-charge: 75 2 -0.3256 -Adsorbate-atom-charge: 76 0 -0.3256 -Adsorbate-atom-charge: 76 1 0.6512 -Adsorbate-atom-charge: 76 2 -0.3256 -Adsorbate-atom-charge: 77 0 -0.3256 -Adsorbate-atom-charge: 77 1 0.6512 -Adsorbate-atom-charge: 77 2 -0.3256 -Adsorbate-atom-charge: 78 0 -0.3256 -Adsorbate-atom-charge: 78 1 0.6512 -Adsorbate-atom-charge: 78 2 -0.3256 -Adsorbate-atom-charge: 79 0 -0.3256 -Adsorbate-atom-charge: 79 1 0.6512 -Adsorbate-atom-charge: 79 2 -0.3256 -Adsorbate-atom-charge: 80 0 -0.3256 -Adsorbate-atom-charge: 80 1 0.6512 -Adsorbate-atom-charge: 80 2 -0.3256 -Adsorbate-atom-charge: 81 0 -0.3256 -Adsorbate-atom-charge: 81 1 0.6512 -Adsorbate-atom-charge: 81 2 -0.3256 -Adsorbate-atom-charge: 82 0 -0.3256 -Adsorbate-atom-charge: 82 1 0.6512 -Adsorbate-atom-charge: 82 2 -0.3256 -Adsorbate-atom-charge: 83 0 -0.3256 -Adsorbate-atom-charge: 83 1 0.6512 -Adsorbate-atom-charge: 83 2 -0.3256 -Adsorbate-atom-charge: 84 0 -0.3256 -Adsorbate-atom-charge: 84 1 0.6512 -Adsorbate-atom-charge: 84 2 -0.3256 -Adsorbate-atom-charge: 85 0 -0.3256 -Adsorbate-atom-charge: 85 1 0.6512 -Adsorbate-atom-charge: 85 2 -0.3256 -Adsorbate-atom-charge: 86 0 -0.3256 -Adsorbate-atom-charge: 86 1 0.6512 -Adsorbate-atom-charge: 86 2 -0.3256 -Adsorbate-atom-charge: 87 0 -0.3256 -Adsorbate-atom-charge: 87 1 0.6512 -Adsorbate-atom-charge: 87 2 -0.3256 -Adsorbate-atom-charge: 88 0 -0.3256 -Adsorbate-atom-charge: 88 1 0.6512 -Adsorbate-atom-charge: 88 2 -0.3256 -Adsorbate-atom-charge: 89 0 -0.3256 -Adsorbate-atom-charge: 89 1 0.6512 -Adsorbate-atom-charge: 89 2 -0.3256 -Adsorbate-atom-charge: 90 0 -0.3256 -Adsorbate-atom-charge: 90 1 0.6512 -Adsorbate-atom-charge: 90 2 -0.3256 -Adsorbate-atom-charge: 91 0 -0.3256 -Adsorbate-atom-charge: 91 1 0.6512 -Adsorbate-atom-charge: 91 2 -0.3256 -Adsorbate-atom-charge: 92 0 -0.3256 -Adsorbate-atom-charge: 92 1 0.6512 -Adsorbate-atom-charge: 92 2 -0.3256 -Adsorbate-atom-charge: 93 0 -0.3256 -Adsorbate-atom-charge: 93 1 0.6512 -Adsorbate-atom-charge: 93 2 -0.3256 -Adsorbate-atom-charge: 94 0 -0.3256 -Adsorbate-atom-charge: 94 1 0.6512 -Adsorbate-atom-charge: 94 2 -0.3256 -Adsorbate-atom-charge: 95 0 -0.3256 -Adsorbate-atom-charge: 95 1 0.6512 -Adsorbate-atom-charge: 95 2 -0.3256 -Adsorbate-atom-charge: 96 0 -0.3256 -Adsorbate-atom-charge: 96 1 0.6512 -Adsorbate-atom-charge: 96 2 -0.3256 -Adsorbate-atom-charge: 97 0 -0.3256 -Adsorbate-atom-charge: 97 1 0.6512 -Adsorbate-atom-charge: 97 2 -0.3256 -Adsorbate-atom-charge: 98 0 -0.3256 -Adsorbate-atom-charge: 98 1 0.6512 -Adsorbate-atom-charge: 98 2 -0.3256 -Adsorbate-atom-charge: 99 0 -0.3256 -Adsorbate-atom-charge: 99 1 0.6512 -Adsorbate-atom-charge: 99 2 -0.3256 -Adsorbate-atom-charge: 100 0 -0.3256 -Adsorbate-atom-charge: 100 1 0.6512 -Adsorbate-atom-charge: 100 2 -0.3256 -Adsorbate-atom-charge: 101 0 -0.3256 -Adsorbate-atom-charge: 101 1 0.6512 -Adsorbate-atom-charge: 101 2 -0.3256 -Adsorbate-atom-charge: 102 0 -0.3256 -Adsorbate-atom-charge: 102 1 0.6512 -Adsorbate-atom-charge: 102 2 -0.3256 -Adsorbate-atom-charge: 103 0 -0.3256 -Adsorbate-atom-charge: 103 1 0.6512 -Adsorbate-atom-charge: 103 2 -0.3256 -Adsorbate-atom-charge: 104 0 -0.3256 -Adsorbate-atom-charge: 104 1 0.6512 -Adsorbate-atom-charge: 104 2 -0.3256 -Adsorbate-atom-charge: 105 0 -0.3256 -Adsorbate-atom-charge: 105 1 0.6512 -Adsorbate-atom-charge: 105 2 -0.3256 -Adsorbate-atom-charge: 106 0 -0.3256 -Adsorbate-atom-charge: 106 1 0.6512 -Adsorbate-atom-charge: 106 2 -0.3256 -Adsorbate-atom-charge: 107 0 -0.3256 -Adsorbate-atom-charge: 107 1 0.6512 -Adsorbate-atom-charge: 107 2 -0.3256 -Adsorbate-atom-charge: 108 0 -0.3256 -Adsorbate-atom-charge: 108 1 0.6512 -Adsorbate-atom-charge: 108 2 -0.3256 -Adsorbate-atom-charge: 109 0 -0.3256 -Adsorbate-atom-charge: 109 1 0.6512 -Adsorbate-atom-charge: 109 2 -0.3256 -Adsorbate-atom-charge: 110 0 -0.3256 -Adsorbate-atom-charge: 110 1 0.6512 -Adsorbate-atom-charge: 110 2 -0.3256 -Adsorbate-atom-charge: 111 0 -0.3256 -Adsorbate-atom-charge: 111 1 0.6512 -Adsorbate-atom-charge: 111 2 -0.3256 -Adsorbate-atom-charge: 112 0 -0.3256 -Adsorbate-atom-charge: 112 1 0.6512 -Adsorbate-atom-charge: 112 2 -0.3256 -Adsorbate-atom-charge: 113 0 -0.3256 -Adsorbate-atom-charge: 113 1 0.6512 -Adsorbate-atom-charge: 113 2 -0.3256 -Adsorbate-atom-charge: 114 0 -0.3256 -Adsorbate-atom-charge: 114 1 0.6512 -Adsorbate-atom-charge: 114 2 -0.3256 -Adsorbate-atom-charge: 115 0 -0.3256 -Adsorbate-atom-charge: 115 1 0.6512 -Adsorbate-atom-charge: 115 2 -0.3256 -Adsorbate-atom-charge: 116 0 -0.3256 -Adsorbate-atom-charge: 116 1 0.6512 -Adsorbate-atom-charge: 116 2 -0.3256 -Adsorbate-atom-charge: 117 0 -0.3256 -Adsorbate-atom-charge: 117 1 0.6512 -Adsorbate-atom-charge: 117 2 -0.3256 -Adsorbate-atom-charge: 118 0 -0.3256 -Adsorbate-atom-charge: 118 1 0.6512 -Adsorbate-atom-charge: 118 2 -0.3256 -Adsorbate-atom-charge: 119 0 -0.3256 -Adsorbate-atom-charge: 119 1 0.6512 -Adsorbate-atom-charge: 119 2 -0.3256 -Adsorbate-atom-charge: 120 0 -0.3256 -Adsorbate-atom-charge: 120 1 0.6512 -Adsorbate-atom-charge: 120 2 -0.3256 -Adsorbate-atom-charge: 121 0 -0.3256 -Adsorbate-atom-charge: 121 1 0.6512 -Adsorbate-atom-charge: 121 2 -0.3256 -Adsorbate-atom-charge: 122 0 -0.3256 -Adsorbate-atom-charge: 122 1 0.6512 -Adsorbate-atom-charge: 122 2 -0.3256 -Adsorbate-atom-charge: 123 0 -0.3256 -Adsorbate-atom-charge: 123 1 0.6512 -Adsorbate-atom-charge: 123 2 -0.3256 -Adsorbate-atom-charge: 124 0 -0.3256 -Adsorbate-atom-charge: 124 1 0.6512 -Adsorbate-atom-charge: 124 2 -0.3256 -Adsorbate-atom-charge: 125 0 -0.3256 -Adsorbate-atom-charge: 125 1 0.6512 -Adsorbate-atom-charge: 125 2 -0.3256 -Adsorbate-atom-charge: 126 0 -0.3256 -Adsorbate-atom-charge: 126 1 0.6512 -Adsorbate-atom-charge: 126 2 -0.3256 -Adsorbate-atom-charge: 127 0 -0.3256 -Adsorbate-atom-charge: 127 1 0.6512 -Adsorbate-atom-charge: 127 2 -0.3256 -Adsorbate-atom-charge: 128 0 -0.3256 -Adsorbate-atom-charge: 128 1 0.6512 -Adsorbate-atom-charge: 128 2 -0.3256 -Adsorbate-atom-charge: 129 0 -0.3256 -Adsorbate-atom-charge: 129 1 0.6512 -Adsorbate-atom-charge: 129 2 -0.3256 -Adsorbate-atom-charge: 130 0 -0.3256 -Adsorbate-atom-charge: 130 1 0.6512 -Adsorbate-atom-charge: 130 2 -0.3256 -Adsorbate-atom-charge: 131 0 -0.3256 -Adsorbate-atom-charge: 131 1 0.6512 -Adsorbate-atom-charge: 131 2 -0.3256 -Adsorbate-atom-charge: 132 0 -0.3256 -Adsorbate-atom-charge: 132 1 0.6512 -Adsorbate-atom-charge: 132 2 -0.3256 -Adsorbate-atom-charge: 133 0 -0.3256 -Adsorbate-atom-charge: 133 1 0.6512 -Adsorbate-atom-charge: 133 2 -0.3256 -Adsorbate-atom-charge: 134 0 -0.3256 -Adsorbate-atom-charge: 134 1 0.6512 -Adsorbate-atom-charge: 134 2 -0.3256 -Adsorbate-atom-charge: 135 0 -0.3256 -Adsorbate-atom-charge: 135 1 0.6512 -Adsorbate-atom-charge: 135 2 -0.3256 -Adsorbate-atom-charge: 136 0 -0.3256 -Adsorbate-atom-charge: 136 1 0.6512 -Adsorbate-atom-charge: 136 2 -0.3256 -Adsorbate-atom-charge: 137 0 -0.3256 -Adsorbate-atom-charge: 137 1 0.6512 -Adsorbate-atom-charge: 137 2 -0.3256 -Adsorbate-atom-charge: 138 0 -0.3256 -Adsorbate-atom-charge: 138 1 0.6512 -Adsorbate-atom-charge: 138 2 -0.3256 -Adsorbate-atom-charge: 139 0 -0.3256 -Adsorbate-atom-charge: 139 1 0.6512 -Adsorbate-atom-charge: 139 2 -0.3256 -Adsorbate-atom-charge: 140 0 -0.3256 -Adsorbate-atom-charge: 140 1 0.6512 -Adsorbate-atom-charge: 140 2 -0.3256 -Adsorbate-atom-charge: 141 0 -0.3256 -Adsorbate-atom-charge: 141 1 0.6512 -Adsorbate-atom-charge: 141 2 -0.3256 -Adsorbate-atom-charge: 142 0 -0.3256 -Adsorbate-atom-charge: 142 1 0.6512 -Adsorbate-atom-charge: 142 2 -0.3256 -Adsorbate-atom-charge: 143 0 -0.3256 -Adsorbate-atom-charge: 143 1 0.6512 -Adsorbate-atom-charge: 143 2 -0.3256 -Adsorbate-atom-charge: 144 0 -0.3256 -Adsorbate-atom-charge: 144 1 0.6512 -Adsorbate-atom-charge: 144 2 -0.3256 -Adsorbate-atom-charge: 145 0 -0.3256 -Adsorbate-atom-charge: 145 1 0.6512 -Adsorbate-atom-charge: 145 2 -0.3256 -Adsorbate-atom-charge: 146 0 -0.3256 -Adsorbate-atom-charge: 146 1 0.6512 -Adsorbate-atom-charge: 146 2 -0.3256 -Adsorbate-atom-charge: 147 0 -0.3256 -Adsorbate-atom-charge: 147 1 0.6512 -Adsorbate-atom-charge: 147 2 -0.3256 -Adsorbate-atom-charge: 148 0 -0.3256 -Adsorbate-atom-charge: 148 1 0.6512 -Adsorbate-atom-charge: 148 2 -0.3256 -Adsorbate-atom-charge: 149 0 -0.3256 -Adsorbate-atom-charge: 149 1 0.6512 -Adsorbate-atom-charge: 149 2 -0.3256 -Adsorbate-atom-charge: 150 0 -0.3256 -Adsorbate-atom-charge: 150 1 0.6512 -Adsorbate-atom-charge: 150 2 -0.3256 -Adsorbate-atom-charge: 151 0 -0.3256 -Adsorbate-atom-charge: 151 1 0.6512 -Adsorbate-atom-charge: 151 2 -0.3256 -Adsorbate-atom-charge: 152 0 -0.3256 -Adsorbate-atom-charge: 152 1 0.6512 -Adsorbate-atom-charge: 152 2 -0.3256 -Adsorbate-atom-charge: 153 0 -0.3256 -Adsorbate-atom-charge: 153 1 0.6512 -Adsorbate-atom-charge: 153 2 -0.3256 -Adsorbate-atom-charge: 154 0 -0.3256 -Adsorbate-atom-charge: 154 1 0.6512 -Adsorbate-atom-charge: 154 2 -0.3256 -Adsorbate-atom-charge: 155 0 -0.3256 -Adsorbate-atom-charge: 155 1 0.6512 -Adsorbate-atom-charge: 155 2 -0.3256 -Adsorbate-atom-charge: 156 0 -0.3256 -Adsorbate-atom-charge: 156 1 0.6512 -Adsorbate-atom-charge: 156 2 -0.3256 -Adsorbate-atom-charge: 157 0 -0.3256 -Adsorbate-atom-charge: 157 1 0.6512 -Adsorbate-atom-charge: 157 2 -0.3256 -Adsorbate-atom-charge: 158 0 -0.3256 -Adsorbate-atom-charge: 158 1 0.6512 -Adsorbate-atom-charge: 158 2 -0.3256 -Adsorbate-atom-charge: 159 0 -0.3256 -Adsorbate-atom-charge: 159 1 0.6512 -Adsorbate-atom-charge: 159 2 -0.3256 -Adsorbate-atom-charge: 160 0 -0.3256 -Adsorbate-atom-charge: 160 1 0.6512 -Adsorbate-atom-charge: 160 2 -0.3256 -Adsorbate-atom-charge: 161 0 -0.3256 -Adsorbate-atom-charge: 161 1 0.6512 -Adsorbate-atom-charge: 161 2 -0.3256 -Adsorbate-atom-charge: 162 0 -0.3256 -Adsorbate-atom-charge: 162 1 0.6512 -Adsorbate-atom-charge: 162 2 -0.3256 -Adsorbate-atom-charge: 163 0 -0.3256 -Adsorbate-atom-charge: 163 1 0.6512 -Adsorbate-atom-charge: 163 2 -0.3256 -Adsorbate-atom-charge: 164 0 -0.3256 -Adsorbate-atom-charge: 164 1 0.6512 -Adsorbate-atom-charge: 164 2 -0.3256 -Adsorbate-atom-charge: 165 0 -0.3256 -Adsorbate-atom-charge: 165 1 0.6512 -Adsorbate-atom-charge: 165 2 -0.3256 -Adsorbate-atom-charge: 166 0 -0.3256 -Adsorbate-atom-charge: 166 1 0.6512 -Adsorbate-atom-charge: 166 2 -0.3256 -Adsorbate-atom-charge: 167 0 -0.3256 -Adsorbate-atom-charge: 167 1 0.6512 -Adsorbate-atom-charge: 167 2 -0.3256 -Adsorbate-atom-charge: 168 0 -0.3256 -Adsorbate-atom-charge: 168 1 0.6512 -Adsorbate-atom-charge: 168 2 -0.3256 -Adsorbate-atom-charge: 169 0 -0.3256 -Adsorbate-atom-charge: 169 1 0.6512 -Adsorbate-atom-charge: 169 2 -0.3256 -Adsorbate-atom-charge: 170 0 -0.3256 -Adsorbate-atom-charge: 170 1 0.6512 -Adsorbate-atom-charge: 170 2 -0.3256 -Adsorbate-atom-charge: 171 0 -0.3256 -Adsorbate-atom-charge: 171 1 0.6512 -Adsorbate-atom-charge: 171 2 -0.3256 -Adsorbate-atom-charge: 172 0 -0.3256 -Adsorbate-atom-charge: 172 1 0.6512 -Adsorbate-atom-charge: 172 2 -0.3256 -Adsorbate-atom-charge: 173 0 -0.3256 -Adsorbate-atom-charge: 173 1 0.6512 -Adsorbate-atom-charge: 173 2 -0.3256 -Adsorbate-atom-charge: 174 0 -0.3256 -Adsorbate-atom-charge: 174 1 0.6512 -Adsorbate-atom-charge: 174 2 -0.3256 -Adsorbate-atom-charge: 175 0 -0.3256 -Adsorbate-atom-charge: 175 1 0.6512 -Adsorbate-atom-charge: 175 2 -0.3256 -Adsorbate-atom-charge: 176 0 -0.3256 -Adsorbate-atom-charge: 176 1 0.6512 -Adsorbate-atom-charge: 176 2 -0.3256 -Adsorbate-atom-charge: 177 0 -0.3256 -Adsorbate-atom-charge: 177 1 0.6512 -Adsorbate-atom-charge: 177 2 -0.3256 -Adsorbate-atom-charge: 178 0 -0.3256 -Adsorbate-atom-charge: 178 1 0.6512 -Adsorbate-atom-charge: 178 2 -0.3256 -Adsorbate-atom-charge: 179 0 -0.3256 -Adsorbate-atom-charge: 179 1 0.6512 -Adsorbate-atom-charge: 179 2 -0.3256 -Adsorbate-atom-charge: 180 0 -0.3256 -Adsorbate-atom-charge: 180 1 0.6512 -Adsorbate-atom-charge: 180 2 -0.3256 -Adsorbate-atom-charge: 181 0 -0.3256 -Adsorbate-atom-charge: 181 1 0.6512 -Adsorbate-atom-charge: 181 2 -0.3256 -Adsorbate-atom-charge: 182 0 -0.3256 -Adsorbate-atom-charge: 182 1 0.6512 -Adsorbate-atom-charge: 182 2 -0.3256 -Adsorbate-atom-charge: 183 0 -0.3256 -Adsorbate-atom-charge: 183 1 0.6512 -Adsorbate-atom-charge: 183 2 -0.3256 -Adsorbate-atom-charge: 184 0 -0.3256 -Adsorbate-atom-charge: 184 1 0.6512 -Adsorbate-atom-charge: 184 2 -0.3256 -Adsorbate-atom-charge: 185 0 -0.3256 -Adsorbate-atom-charge: 185 1 0.6512 -Adsorbate-atom-charge: 185 2 -0.3256 -Adsorbate-atom-charge: 186 0 -0.3256 -Adsorbate-atom-charge: 186 1 0.6512 -Adsorbate-atom-charge: 186 2 -0.3256 -Adsorbate-atom-charge: 187 0 -0.3256 -Adsorbate-atom-charge: 187 1 0.6512 -Adsorbate-atom-charge: 187 2 -0.3256 -Adsorbate-atom-charge: 188 0 -0.3256 -Adsorbate-atom-charge: 188 1 0.6512 -Adsorbate-atom-charge: 188 2 -0.3256 -Adsorbate-atom-charge: 189 0 -0.3256 -Adsorbate-atom-charge: 189 1 0.6512 -Adsorbate-atom-charge: 189 2 -0.3256 -Adsorbate-atom-charge: 190 0 -0.3256 -Adsorbate-atom-charge: 190 1 0.6512 -Adsorbate-atom-charge: 190 2 -0.3256 -Adsorbate-atom-charge: 191 0 -0.3256 -Adsorbate-atom-charge: 191 1 0.6512 -Adsorbate-atom-charge: 191 2 -0.3256 -Adsorbate-atom-charge: 192 0 -0.3256 -Adsorbate-atom-charge: 192 1 0.6512 -Adsorbate-atom-charge: 192 2 -0.3256 -Adsorbate-atom-charge: 193 0 -0.3256 -Adsorbate-atom-charge: 193 1 0.6512 -Adsorbate-atom-charge: 193 2 -0.3256 -Adsorbate-atom-charge: 194 0 -0.3256 -Adsorbate-atom-charge: 194 1 0.6512 -Adsorbate-atom-charge: 194 2 -0.3256 -Adsorbate-atom-charge: 195 0 -0.3256 -Adsorbate-atom-charge: 195 1 0.6512 -Adsorbate-atom-charge: 195 2 -0.3256 -Adsorbate-atom-charge: 196 0 -0.3256 -Adsorbate-atom-charge: 196 1 0.6512 -Adsorbate-atom-charge: 196 2 -0.3256 -Adsorbate-atom-charge: 197 0 -0.3256 -Adsorbate-atom-charge: 197 1 0.6512 -Adsorbate-atom-charge: 197 2 -0.3256 -Adsorbate-atom-charge: 198 0 -0.3256 -Adsorbate-atom-charge: 198 1 0.6512 -Adsorbate-atom-charge: 198 2 -0.3256 -Adsorbate-atom-charge: 199 0 -0.3256 -Adsorbate-atom-charge: 199 1 0.6512 -Adsorbate-atom-charge: 199 2 -0.3256 -Adsorbate-atom-charge: 200 0 -0.3256 -Adsorbate-atom-charge: 200 1 0.6512 -Adsorbate-atom-charge: 200 2 -0.3256 -Adsorbate-atom-charge: 201 0 -0.3256 -Adsorbate-atom-charge: 201 1 0.6512 -Adsorbate-atom-charge: 201 2 -0.3256 -Adsorbate-atom-charge: 202 0 -0.3256 -Adsorbate-atom-charge: 202 1 0.6512 -Adsorbate-atom-charge: 202 2 -0.3256 -Adsorbate-atom-charge: 203 0 -0.3256 -Adsorbate-atom-charge: 203 1 0.6512 -Adsorbate-atom-charge: 203 2 -0.3256 -Adsorbate-atom-charge: 204 0 -0.3256 -Adsorbate-atom-charge: 204 1 0.6512 -Adsorbate-atom-charge: 204 2 -0.3256 -Adsorbate-atom-charge: 205 0 -0.3256 -Adsorbate-atom-charge: 205 1 0.6512 -Adsorbate-atom-charge: 205 2 -0.3256 -Adsorbate-atom-charge: 206 0 -0.3256 -Adsorbate-atom-charge: 206 1 0.6512 -Adsorbate-atom-charge: 206 2 -0.3256 -Adsorbate-atom-charge: 207 0 -0.3256 -Adsorbate-atom-charge: 207 1 0.6512 -Adsorbate-atom-charge: 207 2 -0.3256 -Adsorbate-atom-charge: 208 0 -0.3256 -Adsorbate-atom-charge: 208 1 0.6512 -Adsorbate-atom-charge: 208 2 -0.3256 -Adsorbate-atom-charge: 209 0 -0.3256 -Adsorbate-atom-charge: 209 1 0.6512 -Adsorbate-atom-charge: 209 2 -0.3256 -Adsorbate-atom-charge: 210 0 -0.3256 -Adsorbate-atom-charge: 210 1 0.6512 -Adsorbate-atom-charge: 210 2 -0.3256 -Adsorbate-atom-charge: 211 0 -0.3256 -Adsorbate-atom-charge: 211 1 0.6512 -Adsorbate-atom-charge: 211 2 -0.3256 -Adsorbate-atom-charge: 212 0 -0.3256 -Adsorbate-atom-charge: 212 1 0.6512 -Adsorbate-atom-charge: 212 2 -0.3256 -Adsorbate-atom-charge: 213 0 -0.3256 -Adsorbate-atom-charge: 213 1 0.6512 -Adsorbate-atom-charge: 213 2 -0.3256 -Adsorbate-atom-charge: 214 0 -0.3256 -Adsorbate-atom-charge: 214 1 0.6512 -Adsorbate-atom-charge: 214 2 -0.3256 -Adsorbate-atom-charge: 215 0 -0.3256 -Adsorbate-atom-charge: 215 1 0.6512 -Adsorbate-atom-charge: 215 2 -0.3256 -Adsorbate-atom-charge: 216 0 -0.3256 -Adsorbate-atom-charge: 216 1 0.6512 -Adsorbate-atom-charge: 216 2 -0.3256 -Adsorbate-atom-charge: 217 0 -0.3256 -Adsorbate-atom-charge: 217 1 0.6512 -Adsorbate-atom-charge: 217 2 -0.3256 -Adsorbate-atom-charge: 218 0 -0.3256 -Adsorbate-atom-charge: 218 1 0.6512 -Adsorbate-atom-charge: 218 2 -0.3256 -Adsorbate-atom-charge: 219 0 -0.3256 -Adsorbate-atom-charge: 219 1 0.6512 -Adsorbate-atom-charge: 219 2 -0.3256 -Adsorbate-atom-charge: 220 0 -0.3256 -Adsorbate-atom-charge: 220 1 0.6512 -Adsorbate-atom-charge: 220 2 -0.3256 -Adsorbate-atom-charge: 221 0 -0.3256 -Adsorbate-atom-charge: 221 1 0.6512 -Adsorbate-atom-charge: 221 2 -0.3256 -Adsorbate-atom-charge: 222 0 -0.3256 -Adsorbate-atom-charge: 222 1 0.6512 -Adsorbate-atom-charge: 222 2 -0.3256 -Adsorbate-atom-charge: 223 0 -0.3256 -Adsorbate-atom-charge: 223 1 0.6512 -Adsorbate-atom-charge: 223 2 -0.3256 -Adsorbate-atom-charge: 224 0 -0.3256 -Adsorbate-atom-charge: 224 1 0.6512 -Adsorbate-atom-charge: 224 2 -0.3256 -Adsorbate-atom-charge: 225 0 -0.3256 -Adsorbate-atom-charge: 225 1 0.6512 -Adsorbate-atom-charge: 225 2 -0.3256 -Adsorbate-atom-charge: 226 0 -0.3256 -Adsorbate-atom-charge: 226 1 0.6512 -Adsorbate-atom-charge: 226 2 -0.3256 -Adsorbate-atom-charge: 227 0 -0.3256 -Adsorbate-atom-charge: 227 1 0.6512 -Adsorbate-atom-charge: 227 2 -0.3256 -Adsorbate-atom-charge: 228 0 -0.3256 -Adsorbate-atom-charge: 228 1 0.6512 -Adsorbate-atom-charge: 228 2 -0.3256 -Adsorbate-atom-charge: 229 0 -0.3256 -Adsorbate-atom-charge: 229 1 0.6512 -Adsorbate-atom-charge: 229 2 -0.3256 -Adsorbate-atom-charge: 230 0 -0.3256 -Adsorbate-atom-charge: 230 1 0.6512 -Adsorbate-atom-charge: 230 2 -0.3256 -Adsorbate-atom-charge: 231 0 -0.3256 -Adsorbate-atom-charge: 231 1 0.6512 -Adsorbate-atom-charge: 231 2 -0.3256 -Adsorbate-atom-charge: 232 0 -0.3256 -Adsorbate-atom-charge: 232 1 0.6512 -Adsorbate-atom-charge: 232 2 -0.3256 -Adsorbate-atom-charge: 233 0 -0.3256 -Adsorbate-atom-charge: 233 1 0.6512 -Adsorbate-atom-charge: 233 2 -0.3256 -Adsorbate-atom-charge: 234 0 -0.3256 -Adsorbate-atom-charge: 234 1 0.6512 -Adsorbate-atom-charge: 234 2 -0.3256 -Adsorbate-atom-charge: 235 0 -0.3256 -Adsorbate-atom-charge: 235 1 0.6512 -Adsorbate-atom-charge: 235 2 -0.3256 -Adsorbate-atom-charge: 236 0 -0.3256 -Adsorbate-atom-charge: 236 1 0.6512 -Adsorbate-atom-charge: 236 2 -0.3256 -Adsorbate-atom-charge: 237 0 -0.3256 -Adsorbate-atom-charge: 237 1 0.6512 -Adsorbate-atom-charge: 237 2 -0.3256 -Adsorbate-atom-charge: 238 0 -0.3256 -Adsorbate-atom-charge: 238 1 0.6512 -Adsorbate-atom-charge: 238 2 -0.3256 -Adsorbate-atom-charge: 239 0 -0.3256 -Adsorbate-atom-charge: 239 1 0.6512 -Adsorbate-atom-charge: 239 2 -0.3256 -Adsorbate-atom-charge: 240 0 -0.3256 -Adsorbate-atom-charge: 240 1 0.6512 -Adsorbate-atom-charge: 240 2 -0.3256 -Adsorbate-atom-charge: 241 0 -0.3256 -Adsorbate-atom-charge: 241 1 0.6512 -Adsorbate-atom-charge: 241 2 -0.3256 -Adsorbate-atom-charge: 242 0 -0.3256 -Adsorbate-atom-charge: 242 1 0.6512 -Adsorbate-atom-charge: 242 2 -0.3256 -Adsorbate-atom-charge: 243 0 -0.3256 -Adsorbate-atom-charge: 243 1 0.6512 -Adsorbate-atom-charge: 243 2 -0.3256 -Adsorbate-atom-charge: 244 0 -0.3256 -Adsorbate-atom-charge: 244 1 0.6512 -Adsorbate-atom-charge: 244 2 -0.3256 -Adsorbate-atom-charge: 245 0 -0.3256 -Adsorbate-atom-charge: 245 1 0.6512 -Adsorbate-atom-charge: 245 2 -0.3256 -Adsorbate-atom-charge: 246 0 -0.3256 -Adsorbate-atom-charge: 246 1 0.6512 -Adsorbate-atom-charge: 246 2 -0.3256 -Adsorbate-atom-charge: 247 0 -0.3256 -Adsorbate-atom-charge: 247 1 0.6512 -Adsorbate-atom-charge: 247 2 -0.3256 -Adsorbate-atom-charge: 248 0 -0.3256 -Adsorbate-atom-charge: 248 1 0.6512 -Adsorbate-atom-charge: 248 2 -0.3256 -Adsorbate-atom-charge: 249 0 -0.3256 -Adsorbate-atom-charge: 249 1 0.6512 -Adsorbate-atom-charge: 249 2 -0.3256 -Adsorbate-atom-charge: 250 0 -0.3256 -Adsorbate-atom-charge: 250 1 0.6512 -Adsorbate-atom-charge: 250 2 -0.3256 -Adsorbate-atom-charge: 251 0 -0.3256 -Adsorbate-atom-charge: 251 1 0.6512 -Adsorbate-atom-charge: 251 2 -0.3256 -Adsorbate-atom-charge: 252 0 -0.3256 -Adsorbate-atom-charge: 252 1 0.6512 -Adsorbate-atom-charge: 252 2 -0.3256 -Adsorbate-atom-charge: 253 0 -0.3256 -Adsorbate-atom-charge: 253 1 0.6512 -Adsorbate-atom-charge: 253 2 -0.3256 -Adsorbate-atom-charge: 254 0 -0.3256 -Adsorbate-atom-charge: 254 1 0.6512 -Adsorbate-atom-charge: 254 2 -0.3256 -Adsorbate-atom-charge: 255 0 -0.3256 -Adsorbate-atom-charge: 255 1 0.6512 -Adsorbate-atom-charge: 255 2 -0.3256 -Adsorbate-atom-charge: 256 0 -0.3256 -Adsorbate-atom-charge: 256 1 0.6512 -Adsorbate-atom-charge: 256 2 -0.3256 -Adsorbate-atom-charge: 257 0 -0.3256 -Adsorbate-atom-charge: 257 1 0.6512 -Adsorbate-atom-charge: 257 2 -0.3256 -Adsorbate-atom-charge: 258 0 -0.3256 -Adsorbate-atom-charge: 258 1 0.6512 -Adsorbate-atom-charge: 258 2 -0.3256 -Adsorbate-atom-charge: 259 0 -0.3256 -Adsorbate-atom-charge: 259 1 0.6512 -Adsorbate-atom-charge: 259 2 -0.3256 -Adsorbate-atom-charge: 260 0 -0.3256 -Adsorbate-atom-charge: 260 1 0.6512 -Adsorbate-atom-charge: 260 2 -0.3256 -Adsorbate-atom-charge: 261 0 -0.3256 -Adsorbate-atom-charge: 261 1 0.6512 -Adsorbate-atom-charge: 261 2 -0.3256 -Adsorbate-atom-charge: 262 0 -0.3256 -Adsorbate-atom-charge: 262 1 0.6512 -Adsorbate-atom-charge: 262 2 -0.3256 -Adsorbate-atom-charge: 263 0 -0.3256 -Adsorbate-atom-charge: 263 1 0.6512 -Adsorbate-atom-charge: 263 2 -0.3256 -Adsorbate-atom-charge: 264 0 -0.3256 -Adsorbate-atom-charge: 264 1 0.6512 -Adsorbate-atom-charge: 264 2 -0.3256 -Adsorbate-atom-charge: 265 0 -0.3256 -Adsorbate-atom-charge: 265 1 0.6512 -Adsorbate-atom-charge: 265 2 -0.3256 -Adsorbate-atom-charge: 266 0 -0.3256 -Adsorbate-atom-charge: 266 1 0.6512 -Adsorbate-atom-charge: 266 2 -0.3256 -Adsorbate-atom-charge: 267 0 -0.3256 -Adsorbate-atom-charge: 267 1 0.6512 -Adsorbate-atom-charge: 267 2 -0.3256 -Adsorbate-atom-charge: 268 0 -0.3256 -Adsorbate-atom-charge: 268 1 0.6512 -Adsorbate-atom-charge: 268 2 -0.3256 -Adsorbate-atom-charge: 269 0 -0.3256 -Adsorbate-atom-charge: 269 1 0.6512 -Adsorbate-atom-charge: 269 2 -0.3256 -Adsorbate-atom-charge: 270 0 -0.3256 -Adsorbate-atom-charge: 270 1 0.6512 -Adsorbate-atom-charge: 270 2 -0.3256 -Adsorbate-atom-charge: 271 0 -0.3256 -Adsorbate-atom-charge: 271 1 0.6512 -Adsorbate-atom-charge: 271 2 -0.3256 -Adsorbate-atom-charge: 272 0 -0.3256 -Adsorbate-atom-charge: 272 1 0.6512 -Adsorbate-atom-charge: 272 2 -0.3256 -Adsorbate-atom-charge: 273 0 -0.3256 -Adsorbate-atom-charge: 273 1 0.6512 -Adsorbate-atom-charge: 273 2 -0.3256 -Adsorbate-atom-charge: 274 0 -0.3256 -Adsorbate-atom-charge: 274 1 0.6512 -Adsorbate-atom-charge: 274 2 -0.3256 -Adsorbate-atom-charge: 275 0 -0.3256 -Adsorbate-atom-charge: 275 1 0.6512 -Adsorbate-atom-charge: 275 2 -0.3256 -Adsorbate-atom-charge: 276 0 -0.3256 -Adsorbate-atom-charge: 276 1 0.6512 -Adsorbate-atom-charge: 276 2 -0.3256 -Adsorbate-atom-charge: 277 0 -0.3256 -Adsorbate-atom-charge: 277 1 0.6512 -Adsorbate-atom-charge: 277 2 -0.3256 -Adsorbate-atom-charge: 278 0 -0.3256 -Adsorbate-atom-charge: 278 1 0.6512 -Adsorbate-atom-charge: 278 2 -0.3256 -Adsorbate-atom-charge: 279 0 -0.3256 -Adsorbate-atom-charge: 279 1 0.6512 -Adsorbate-atom-charge: 279 2 -0.3256 -Adsorbate-atom-charge: 280 0 -0.3256 -Adsorbate-atom-charge: 280 1 0.6512 -Adsorbate-atom-charge: 280 2 -0.3256 -Adsorbate-atom-charge: 281 0 -0.3256 -Adsorbate-atom-charge: 281 1 0.6512 -Adsorbate-atom-charge: 281 2 -0.3256 -Adsorbate-atom-charge: 282 0 -0.3256 -Adsorbate-atom-charge: 282 1 0.6512 -Adsorbate-atom-charge: 282 2 -0.3256 -Adsorbate-atom-charge: 283 0 -0.3256 -Adsorbate-atom-charge: 283 1 0.6512 -Adsorbate-atom-charge: 283 2 -0.3256 -Adsorbate-atom-charge: 284 0 -0.3256 -Adsorbate-atom-charge: 284 1 0.6512 -Adsorbate-atom-charge: 284 2 -0.3256 -Adsorbate-atom-charge: 285 0 -0.3256 -Adsorbate-atom-charge: 285 1 0.6512 -Adsorbate-atom-charge: 285 2 -0.3256 -Adsorbate-atom-charge: 286 0 -0.3256 -Adsorbate-atom-charge: 286 1 0.6512 -Adsorbate-atom-charge: 286 2 -0.3256 -Adsorbate-atom-charge: 287 0 -0.3256 -Adsorbate-atom-charge: 287 1 0.6512 -Adsorbate-atom-charge: 287 2 -0.3256 -Adsorbate-atom-charge: 288 0 -0.3256 -Adsorbate-atom-charge: 288 1 0.6512 -Adsorbate-atom-charge: 288 2 -0.3256 -Adsorbate-atom-charge: 289 0 -0.3256 -Adsorbate-atom-charge: 289 1 0.6512 -Adsorbate-atom-charge: 289 2 -0.3256 -Adsorbate-atom-charge: 290 0 -0.3256 -Adsorbate-atom-charge: 290 1 0.6512 -Adsorbate-atom-charge: 290 2 -0.3256 -Adsorbate-atom-charge: 291 0 -0.3256 -Adsorbate-atom-charge: 291 1 0.6512 -Adsorbate-atom-charge: 291 2 -0.3256 -Adsorbate-atom-charge: 292 0 -0.3256 -Adsorbate-atom-charge: 292 1 0.6512 -Adsorbate-atom-charge: 292 2 -0.3256 -Adsorbate-atom-charge: 293 0 -0.3256 -Adsorbate-atom-charge: 293 1 0.6512 -Adsorbate-atom-charge: 293 2 -0.3256 -Adsorbate-atom-charge: 294 0 -0.3256 -Adsorbate-atom-charge: 294 1 0.6512 -Adsorbate-atom-charge: 294 2 -0.3256 -Adsorbate-atom-charge: 295 0 -0.3256 -Adsorbate-atom-charge: 295 1 0.6512 -Adsorbate-atom-charge: 295 2 -0.3256 -Adsorbate-atom-charge: 296 0 -0.3256 -Adsorbate-atom-charge: 296 1 0.6512 -Adsorbate-atom-charge: 296 2 -0.3256 -Adsorbate-atom-charge: 297 0 -0.3256 -Adsorbate-atom-charge: 297 1 0.6512 -Adsorbate-atom-charge: 297 2 -0.3256 -Adsorbate-atom-charge: 298 0 -0.3256 -Adsorbate-atom-charge: 298 1 0.6512 -Adsorbate-atom-charge: 298 2 -0.3256 -Adsorbate-atom-charge: 299 0 -0.3256 -Adsorbate-atom-charge: 299 1 0.6512 -Adsorbate-atom-charge: 299 2 -0.3256 -Adsorbate-atom-charge: 300 0 -0.3256 -Adsorbate-atom-charge: 300 1 0.6512 -Adsorbate-atom-charge: 300 2 -0.3256 -Adsorbate-atom-charge: 301 0 -0.3256 -Adsorbate-atom-charge: 301 1 0.6512 -Adsorbate-atom-charge: 301 2 -0.3256 -Adsorbate-atom-charge: 302 0 -0.3256 -Adsorbate-atom-charge: 302 1 0.6512 -Adsorbate-atom-charge: 302 2 -0.3256 -Adsorbate-atom-charge: 303 0 -0.3256 -Adsorbate-atom-charge: 303 1 0.6512 -Adsorbate-atom-charge: 303 2 -0.3256 -Adsorbate-atom-charge: 304 0 -0.3256 -Adsorbate-atom-charge: 304 1 0.6512 -Adsorbate-atom-charge: 304 2 -0.3256 -Adsorbate-atom-charge: 305 0 -0.3256 -Adsorbate-atom-charge: 305 1 0.6512 -Adsorbate-atom-charge: 305 2 -0.3256 -Adsorbate-atom-charge: 306 0 -0.3256 -Adsorbate-atom-charge: 306 1 0.6512 -Adsorbate-atom-charge: 306 2 -0.3256 -Adsorbate-atom-charge: 307 0 -0.3256 -Adsorbate-atom-charge: 307 1 0.6512 -Adsorbate-atom-charge: 307 2 -0.3256 -Adsorbate-atom-charge: 308 0 -0.3256 -Adsorbate-atom-charge: 308 1 0.6512 -Adsorbate-atom-charge: 308 2 -0.3256 -Adsorbate-atom-charge: 309 0 -0.3256 -Adsorbate-atom-charge: 309 1 0.6512 -Adsorbate-atom-charge: 309 2 -0.3256 -Adsorbate-atom-charge: 310 0 -0.3256 -Adsorbate-atom-charge: 310 1 0.6512 -Adsorbate-atom-charge: 310 2 -0.3256 -Adsorbate-atom-charge: 311 0 -0.3256 -Adsorbate-atom-charge: 311 1 0.6512 -Adsorbate-atom-charge: 311 2 -0.3256 -Adsorbate-atom-charge: 312 0 -0.3256 -Adsorbate-atom-charge: 312 1 0.6512 -Adsorbate-atom-charge: 312 2 -0.3256 -Adsorbate-atom-charge: 313 0 -0.3256 -Adsorbate-atom-charge: 313 1 0.6512 -Adsorbate-atom-charge: 313 2 -0.3256 -Adsorbate-atom-charge: 314 0 -0.3256 -Adsorbate-atom-charge: 314 1 0.6512 -Adsorbate-atom-charge: 314 2 -0.3256 -Adsorbate-atom-charge: 315 0 -0.3256 -Adsorbate-atom-charge: 315 1 0.6512 -Adsorbate-atom-charge: 315 2 -0.3256 -Adsorbate-atom-charge: 316 0 -0.3256 -Adsorbate-atom-charge: 316 1 0.6512 -Adsorbate-atom-charge: 316 2 -0.3256 -Adsorbate-atom-charge: 317 0 -0.3256 -Adsorbate-atom-charge: 317 1 0.6512 -Adsorbate-atom-charge: 317 2 -0.3256 -Adsorbate-atom-charge: 318 0 -0.3256 -Adsorbate-atom-charge: 318 1 0.6512 -Adsorbate-atom-charge: 318 2 -0.3256 -Adsorbate-atom-charge: 319 0 -0.3256 -Adsorbate-atom-charge: 319 1 0.6512 -Adsorbate-atom-charge: 319 2 -0.3256 -Adsorbate-atom-charge: 320 0 -0.3256 -Adsorbate-atom-charge: 320 1 0.6512 -Adsorbate-atom-charge: 320 2 -0.3256 -Adsorbate-atom-charge: 321 0 -0.3256 -Adsorbate-atom-charge: 321 1 0.6512 -Adsorbate-atom-charge: 321 2 -0.3256 -Adsorbate-atom-charge: 322 0 -0.3256 -Adsorbate-atom-charge: 322 1 0.6512 -Adsorbate-atom-charge: 322 2 -0.3256 -Adsorbate-atom-charge: 323 0 -0.3256 -Adsorbate-atom-charge: 323 1 0.6512 -Adsorbate-atom-charge: 323 2 -0.3256 -Adsorbate-atom-charge: 324 0 -0.3256 -Adsorbate-atom-charge: 324 1 0.6512 -Adsorbate-atom-charge: 324 2 -0.3256 -Adsorbate-atom-charge: 325 0 -0.3256 -Adsorbate-atom-charge: 325 1 0.6512 -Adsorbate-atom-charge: 325 2 -0.3256 -Adsorbate-atom-charge: 326 0 -0.3256 -Adsorbate-atom-charge: 326 1 0.6512 -Adsorbate-atom-charge: 326 2 -0.3256 -Adsorbate-atom-charge: 327 0 -0.3256 -Adsorbate-atom-charge: 327 1 0.6512 -Adsorbate-atom-charge: 327 2 -0.3256 -Adsorbate-atom-charge: 328 0 -0.3256 -Adsorbate-atom-charge: 328 1 0.6512 -Adsorbate-atom-charge: 328 2 -0.3256 -Adsorbate-atom-charge: 329 0 -0.3256 -Adsorbate-atom-charge: 329 1 0.6512 -Adsorbate-atom-charge: 329 2 -0.3256 -Adsorbate-atom-charge: 330 0 -0.3256 -Adsorbate-atom-charge: 330 1 0.6512 -Adsorbate-atom-charge: 330 2 -0.3256 -Adsorbate-atom-charge: 331 0 -0.3256 -Adsorbate-atom-charge: 331 1 0.6512 -Adsorbate-atom-charge: 331 2 -0.3256 -Adsorbate-atom-charge: 332 0 -0.3256 -Adsorbate-atom-charge: 332 1 0.6512 -Adsorbate-atom-charge: 332 2 -0.3256 -Adsorbate-atom-charge: 333 0 -0.3256 -Adsorbate-atom-charge: 333 1 0.6512 -Adsorbate-atom-charge: 333 2 -0.3256 -Adsorbate-atom-charge: 334 0 -0.3256 -Adsorbate-atom-charge: 334 1 0.6512 -Adsorbate-atom-charge: 334 2 -0.3256 -Adsorbate-atom-charge: 335 0 -0.3256 -Adsorbate-atom-charge: 335 1 0.6512 -Adsorbate-atom-charge: 335 2 -0.3256 -Adsorbate-atom-charge: 336 0 -0.3256 -Adsorbate-atom-charge: 336 1 0.6512 -Adsorbate-atom-charge: 336 2 -0.3256 -Adsorbate-atom-charge: 337 0 -0.3256 -Adsorbate-atom-charge: 337 1 0.6512 -Adsorbate-atom-charge: 337 2 -0.3256 -Adsorbate-atom-charge: 338 0 -0.3256 -Adsorbate-atom-charge: 338 1 0.6512 -Adsorbate-atom-charge: 338 2 -0.3256 -Adsorbate-atom-charge: 339 0 -0.3256 -Adsorbate-atom-charge: 339 1 0.6512 -Adsorbate-atom-charge: 339 2 -0.3256 -Adsorbate-atom-charge: 340 0 -0.3256 -Adsorbate-atom-charge: 340 1 0.6512 -Adsorbate-atom-charge: 340 2 -0.3256 -Adsorbate-atom-charge: 341 0 -0.3256 -Adsorbate-atom-charge: 341 1 0.6512 -Adsorbate-atom-charge: 341 2 -0.3256 -Adsorbate-atom-charge: 342 0 -0.3256 -Adsorbate-atom-charge: 342 1 0.6512 -Adsorbate-atom-charge: 342 2 -0.3256 -Adsorbate-atom-charge: 343 0 -0.3256 -Adsorbate-atom-charge: 343 1 0.6512 -Adsorbate-atom-charge: 343 2 -0.3256 -Adsorbate-atom-charge: 344 0 -0.3256 -Adsorbate-atom-charge: 344 1 0.6512 -Adsorbate-atom-charge: 344 2 -0.3256 -Adsorbate-atom-charge: 345 0 -0.3256 -Adsorbate-atom-charge: 345 1 0.6512 -Adsorbate-atom-charge: 345 2 -0.3256 -Adsorbate-atom-charge: 346 0 -0.3256 -Adsorbate-atom-charge: 346 1 0.6512 -Adsorbate-atom-charge: 346 2 -0.3256 -Adsorbate-atom-charge: 347 0 -0.3256 -Adsorbate-atom-charge: 347 1 0.6512 -Adsorbate-atom-charge: 347 2 -0.3256 -Adsorbate-atom-charge: 348 0 -0.3256 -Adsorbate-atom-charge: 348 1 0.6512 -Adsorbate-atom-charge: 348 2 -0.3256 -Adsorbate-atom-charge: 349 0 -0.3256 -Adsorbate-atom-charge: 349 1 0.6512 -Adsorbate-atom-charge: 349 2 -0.3256 -Adsorbate-atom-charge: 350 0 -0.3256 -Adsorbate-atom-charge: 350 1 0.6512 -Adsorbate-atom-charge: 350 2 -0.3256 -Adsorbate-atom-charge: 351 0 -0.3256 -Adsorbate-atom-charge: 351 1 0.6512 -Adsorbate-atom-charge: 351 2 -0.3256 -Adsorbate-atom-charge: 352 0 -0.3256 -Adsorbate-atom-charge: 352 1 0.6512 -Adsorbate-atom-charge: 352 2 -0.3256 -Adsorbate-atom-charge: 353 0 -0.3256 -Adsorbate-atom-charge: 353 1 0.6512 -Adsorbate-atom-charge: 353 2 -0.3256 -Adsorbate-atom-charge: 354 0 -0.3256 -Adsorbate-atom-charge: 354 1 0.6512 -Adsorbate-atom-charge: 354 2 -0.3256 -Adsorbate-atom-charge: 355 0 -0.3256 -Adsorbate-atom-charge: 355 1 0.6512 -Adsorbate-atom-charge: 355 2 -0.3256 -Adsorbate-atom-charge: 356 0 -0.3256 -Adsorbate-atom-charge: 356 1 0.6512 -Adsorbate-atom-charge: 356 2 -0.3256 -Adsorbate-atom-charge: 357 0 -0.3256 -Adsorbate-atom-charge: 357 1 0.6512 -Adsorbate-atom-charge: 357 2 -0.3256 -Adsorbate-atom-charge: 358 0 -0.3256 -Adsorbate-atom-charge: 358 1 0.6512 -Adsorbate-atom-charge: 358 2 -0.3256 -Adsorbate-atom-charge: 359 0 -0.3256 -Adsorbate-atom-charge: 359 1 0.6512 -Adsorbate-atom-charge: 359 2 -0.3256 -Adsorbate-atom-charge: 360 0 -0.3256 -Adsorbate-atom-charge: 360 1 0.6512 -Adsorbate-atom-charge: 360 2 -0.3256 -Adsorbate-atom-charge: 361 0 -0.3256 -Adsorbate-atom-charge: 361 1 0.6512 -Adsorbate-atom-charge: 361 2 -0.3256 -Adsorbate-atom-charge: 362 0 -0.3256 -Adsorbate-atom-charge: 362 1 0.6512 -Adsorbate-atom-charge: 362 2 -0.3256 -Adsorbate-atom-charge: 363 0 -0.3256 -Adsorbate-atom-charge: 363 1 0.6512 -Adsorbate-atom-charge: 363 2 -0.3256 -Adsorbate-atom-charge: 364 0 -0.3256 -Adsorbate-atom-charge: 364 1 0.6512 -Adsorbate-atom-charge: 364 2 -0.3256 -Adsorbate-atom-charge: 365 0 -0.3256 -Adsorbate-atom-charge: 365 1 0.6512 -Adsorbate-atom-charge: 365 2 -0.3256 -Adsorbate-atom-charge: 366 0 -0.3256 -Adsorbate-atom-charge: 366 1 0.6512 -Adsorbate-atom-charge: 366 2 -0.3256 -Adsorbate-atom-charge: 367 0 -0.3256 -Adsorbate-atom-charge: 367 1 0.6512 -Adsorbate-atom-charge: 367 2 -0.3256 -Adsorbate-atom-charge: 368 0 -0.3256 -Adsorbate-atom-charge: 368 1 0.6512 -Adsorbate-atom-charge: 368 2 -0.3256 -Adsorbate-atom-charge: 369 0 -0.3256 -Adsorbate-atom-charge: 369 1 0.6512 -Adsorbate-atom-charge: 369 2 -0.3256 -Adsorbate-atom-charge: 370 0 -0.3256 -Adsorbate-atom-charge: 370 1 0.6512 -Adsorbate-atom-charge: 370 2 -0.3256 -Adsorbate-atom-charge: 371 0 -0.3256 -Adsorbate-atom-charge: 371 1 0.6512 -Adsorbate-atom-charge: 371 2 -0.3256 -Adsorbate-atom-charge: 372 0 -0.3256 -Adsorbate-atom-charge: 372 1 0.6512 -Adsorbate-atom-charge: 372 2 -0.3256 -Adsorbate-atom-charge: 373 0 -0.3256 -Adsorbate-atom-charge: 373 1 0.6512 -Adsorbate-atom-charge: 373 2 -0.3256 -Adsorbate-atom-charge: 374 0 -0.3256 -Adsorbate-atom-charge: 374 1 0.6512 -Adsorbate-atom-charge: 374 2 -0.3256 -Adsorbate-atom-charge: 375 0 -0.3256 -Adsorbate-atom-charge: 375 1 0.6512 -Adsorbate-atom-charge: 375 2 -0.3256 -Adsorbate-atom-charge: 376 0 -0.3256 -Adsorbate-atom-charge: 376 1 0.6512 -Adsorbate-atom-charge: 376 2 -0.3256 -Adsorbate-atom-charge: 377 0 -0.3256 -Adsorbate-atom-charge: 377 1 0.6512 -Adsorbate-atom-charge: 377 2 -0.3256 -Adsorbate-atom-charge: 378 0 -0.3256 -Adsorbate-atom-charge: 378 1 0.6512 -Adsorbate-atom-charge: 378 2 -0.3256 -Adsorbate-atom-charge: 379 0 -0.3256 -Adsorbate-atom-charge: 379 1 0.6512 -Adsorbate-atom-charge: 379 2 -0.3256 -Adsorbate-atom-charge: 380 0 -0.3256 -Adsorbate-atom-charge: 380 1 0.6512 -Adsorbate-atom-charge: 380 2 -0.3256 -Adsorbate-atom-charge: 381 0 -0.3256 -Adsorbate-atom-charge: 381 1 0.6512 -Adsorbate-atom-charge: 381 2 -0.3256 -Adsorbate-atom-charge: 382 0 -0.3256 -Adsorbate-atom-charge: 382 1 0.6512 -Adsorbate-atom-charge: 382 2 -0.3256 -Adsorbate-atom-charge: 383 0 -0.3256 -Adsorbate-atom-charge: 383 1 0.6512 -Adsorbate-atom-charge: 383 2 -0.3256 -Adsorbate-atom-charge: 384 0 -0.3256 -Adsorbate-atom-charge: 384 1 0.6512 -Adsorbate-atom-charge: 384 2 -0.3256 -Adsorbate-atom-charge: 385 0 -0.3256 -Adsorbate-atom-charge: 385 1 0.6512 -Adsorbate-atom-charge: 385 2 -0.3256 -Adsorbate-atom-charge: 386 0 -0.3256 -Adsorbate-atom-charge: 386 1 0.6512 -Adsorbate-atom-charge: 386 2 -0.3256 -Adsorbate-atom-charge: 387 0 -0.3256 -Adsorbate-atom-charge: 387 1 0.6512 -Adsorbate-atom-charge: 387 2 -0.3256 -Adsorbate-atom-charge: 388 0 -0.3256 -Adsorbate-atom-charge: 388 1 0.6512 -Adsorbate-atom-charge: 388 2 -0.3256 -Adsorbate-atom-charge: 389 0 -0.3256 -Adsorbate-atom-charge: 389 1 0.6512 -Adsorbate-atom-charge: 389 2 -0.3256 -Adsorbate-atom-charge: 390 0 -0.3256 -Adsorbate-atom-charge: 390 1 0.6512 -Adsorbate-atom-charge: 390 2 -0.3256 -Adsorbate-atom-charge: 391 0 -0.3256 -Adsorbate-atom-charge: 391 1 0.6512 -Adsorbate-atom-charge: 391 2 -0.3256 -Adsorbate-atom-charge: 392 0 -0.3256 -Adsorbate-atom-charge: 392 1 0.6512 -Adsorbate-atom-charge: 392 2 -0.3256 -Adsorbate-atom-charge: 393 0 -0.3256 -Adsorbate-atom-charge: 393 1 0.6512 -Adsorbate-atom-charge: 393 2 -0.3256 -Adsorbate-atom-charge: 394 0 -0.3256 -Adsorbate-atom-charge: 394 1 0.6512 -Adsorbate-atom-charge: 394 2 -0.3256 -Adsorbate-atom-charge: 395 0 -0.3256 -Adsorbate-atom-charge: 395 1 0.6512 -Adsorbate-atom-charge: 395 2 -0.3256 -Adsorbate-atom-charge: 396 0 -0.3256 -Adsorbate-atom-charge: 396 1 0.6512 -Adsorbate-atom-charge: 396 2 -0.3256 -Adsorbate-atom-charge: 397 0 -0.3256 -Adsorbate-atom-charge: 397 1 0.6512 -Adsorbate-atom-charge: 397 2 -0.3256 -Adsorbate-atom-charge: 398 0 -0.3256 -Adsorbate-atom-charge: 398 1 0.6512 -Adsorbate-atom-charge: 398 2 -0.3256 -Adsorbate-atom-charge: 399 0 -0.3256 -Adsorbate-atom-charge: 399 1 0.6512 -Adsorbate-atom-charge: 399 2 -0.3256 -Adsorbate-atom-charge: 400 0 -0.3256 -Adsorbate-atom-charge: 400 1 0.6512 -Adsorbate-atom-charge: 400 2 -0.3256 -Adsorbate-atom-charge: 401 0 -0.3256 -Adsorbate-atom-charge: 401 1 0.6512 -Adsorbate-atom-charge: 401 2 -0.3256 -Adsorbate-atom-charge: 402 0 -0.3256 -Adsorbate-atom-charge: 402 1 0.6512 -Adsorbate-atom-charge: 402 2 -0.3256 -Adsorbate-atom-charge: 403 0 -0.3256 -Adsorbate-atom-charge: 403 1 0.6512 -Adsorbate-atom-charge: 403 2 -0.3256 -Adsorbate-atom-charge: 404 0 -0.3256 -Adsorbate-atom-charge: 404 1 0.6512 -Adsorbate-atom-charge: 404 2 -0.3256 -Adsorbate-atom-charge: 405 0 -0.3256 -Adsorbate-atom-charge: 405 1 0.6512 -Adsorbate-atom-charge: 405 2 -0.3256 -Adsorbate-atom-charge: 406 0 -0.3256 -Adsorbate-atom-charge: 406 1 0.6512 -Adsorbate-atom-charge: 406 2 -0.3256 -Adsorbate-atom-charge: 407 0 -0.3256 -Adsorbate-atom-charge: 407 1 0.6512 -Adsorbate-atom-charge: 407 2 -0.3256 -Adsorbate-atom-charge: 408 0 -0.3256 -Adsorbate-atom-charge: 408 1 0.6512 -Adsorbate-atom-charge: 408 2 -0.3256 -Adsorbate-atom-charge: 409 0 -0.3256 -Adsorbate-atom-charge: 409 1 0.6512 -Adsorbate-atom-charge: 409 2 -0.3256 -Adsorbate-atom-charge: 410 0 -0.3256 -Adsorbate-atom-charge: 410 1 0.6512 -Adsorbate-atom-charge: 410 2 -0.3256 -Adsorbate-atom-charge: 411 0 -0.3256 -Adsorbate-atom-charge: 411 1 0.6512 -Adsorbate-atom-charge: 411 2 -0.3256 -Adsorbate-atom-charge: 412 0 -0.3256 -Adsorbate-atom-charge: 412 1 0.6512 -Adsorbate-atom-charge: 412 2 -0.3256 -Adsorbate-atom-charge: 413 0 -0.3256 -Adsorbate-atom-charge: 413 1 0.6512 -Adsorbate-atom-charge: 413 2 -0.3256 -Adsorbate-atom-charge: 414 0 -0.3256 -Adsorbate-atom-charge: 414 1 0.6512 -Adsorbate-atom-charge: 414 2 -0.3256 -Adsorbate-atom-charge: 415 0 -0.3256 -Adsorbate-atom-charge: 415 1 0.6512 -Adsorbate-atom-charge: 415 2 -0.3256 -Adsorbate-atom-charge: 416 0 -0.3256 -Adsorbate-atom-charge: 416 1 0.6512 -Adsorbate-atom-charge: 416 2 -0.3256 -Adsorbate-atom-charge: 417 0 -0.3256 -Adsorbate-atom-charge: 417 1 0.6512 -Adsorbate-atom-charge: 417 2 -0.3256 -Adsorbate-atom-charge: 418 0 -0.3256 -Adsorbate-atom-charge: 418 1 0.6512 -Adsorbate-atom-charge: 418 2 -0.3256 -Adsorbate-atom-charge: 419 0 -0.3256 -Adsorbate-atom-charge: 419 1 0.6512 -Adsorbate-atom-charge: 419 2 -0.3256 -Adsorbate-atom-charge: 420 0 -0.3256 -Adsorbate-atom-charge: 420 1 0.6512 -Adsorbate-atom-charge: 420 2 -0.3256 -Adsorbate-atom-charge: 421 0 -0.3256 -Adsorbate-atom-charge: 421 1 0.6512 -Adsorbate-atom-charge: 421 2 -0.3256 -Adsorbate-atom-charge: 422 0 -0.3256 -Adsorbate-atom-charge: 422 1 0.6512 -Adsorbate-atom-charge: 422 2 -0.3256 -Adsorbate-atom-charge: 423 0 -0.3256 -Adsorbate-atom-charge: 423 1 0.6512 -Adsorbate-atom-charge: 423 2 -0.3256 -Adsorbate-atom-charge: 424 0 -0.3256 -Adsorbate-atom-charge: 424 1 0.6512 -Adsorbate-atom-charge: 424 2 -0.3256 -Adsorbate-atom-charge: 425 0 -0.3256 -Adsorbate-atom-charge: 425 1 0.6512 -Adsorbate-atom-charge: 425 2 -0.3256 -Adsorbate-atom-charge: 426 0 -0.3256 -Adsorbate-atom-charge: 426 1 0.6512 -Adsorbate-atom-charge: 426 2 -0.3256 -Adsorbate-atom-charge: 427 0 -0.3256 -Adsorbate-atom-charge: 427 1 0.6512 -Adsorbate-atom-charge: 427 2 -0.3256 -Adsorbate-atom-charge: 428 0 -0.3256 -Adsorbate-atom-charge: 428 1 0.6512 -Adsorbate-atom-charge: 428 2 -0.3256 -Adsorbate-atom-charge: 429 0 -0.3256 -Adsorbate-atom-charge: 429 1 0.6512 -Adsorbate-atom-charge: 429 2 -0.3256 -Adsorbate-atom-charge: 430 0 -0.3256 -Adsorbate-atom-charge: 430 1 0.6512 -Adsorbate-atom-charge: 430 2 -0.3256 -Adsorbate-atom-charge: 431 0 -0.3256 -Adsorbate-atom-charge: 431 1 0.6512 -Adsorbate-atom-charge: 431 2 -0.3256 -Adsorbate-atom-charge: 432 0 -0.3256 -Adsorbate-atom-charge: 432 1 0.6512 -Adsorbate-atom-charge: 432 2 -0.3256 -Adsorbate-atom-charge: 433 0 -0.3256 -Adsorbate-atom-charge: 433 1 0.6512 -Adsorbate-atom-charge: 433 2 -0.3256 -Adsorbate-atom-charge: 434 0 -0.3256 -Adsorbate-atom-charge: 434 1 0.6512 -Adsorbate-atom-charge: 434 2 -0.3256 -Adsorbate-atom-charge: 435 0 -0.3256 -Adsorbate-atom-charge: 435 1 0.6512 -Adsorbate-atom-charge: 435 2 -0.3256 -Adsorbate-atom-charge: 436 0 -0.3256 -Adsorbate-atom-charge: 436 1 0.6512 -Adsorbate-atom-charge: 436 2 -0.3256 -Adsorbate-atom-charge: 437 0 -0.3256 -Adsorbate-atom-charge: 437 1 0.6512 -Adsorbate-atom-charge: 437 2 -0.3256 -Adsorbate-atom-charge: 438 0 -0.3256 -Adsorbate-atom-charge: 438 1 0.6512 -Adsorbate-atom-charge: 438 2 -0.3256 -Adsorbate-atom-charge: 439 0 -0.3256 -Adsorbate-atom-charge: 439 1 0.6512 -Adsorbate-atom-charge: 439 2 -0.3256 -Adsorbate-atom-charge: 440 0 -0.3256 -Adsorbate-atom-charge: 440 1 0.6512 -Adsorbate-atom-charge: 440 2 -0.3256 -Adsorbate-atom-charge: 441 0 -0.3256 -Adsorbate-atom-charge: 441 1 0.6512 -Adsorbate-atom-charge: 441 2 -0.3256 -Adsorbate-atom-charge: 442 0 -0.3256 -Adsorbate-atom-charge: 442 1 0.6512 -Adsorbate-atom-charge: 442 2 -0.3256 -Adsorbate-atom-charge: 443 0 -0.3256 -Adsorbate-atom-charge: 443 1 0.6512 -Adsorbate-atom-charge: 443 2 -0.3256 -Adsorbate-atom-charge: 444 0 -0.3256 -Adsorbate-atom-charge: 444 1 0.6512 -Adsorbate-atom-charge: 444 2 -0.3256 -Adsorbate-atom-charge: 445 0 -0.3256 -Adsorbate-atom-charge: 445 1 0.6512 -Adsorbate-atom-charge: 445 2 -0.3256 -Adsorbate-atom-charge: 446 0 -0.3256 -Adsorbate-atom-charge: 446 1 0.6512 -Adsorbate-atom-charge: 446 2 -0.3256 -Adsorbate-atom-charge: 447 0 -0.3256 -Adsorbate-atom-charge: 447 1 0.6512 -Adsorbate-atom-charge: 447 2 -0.3256 -Adsorbate-atom-charge: 448 0 -0.3256 -Adsorbate-atom-charge: 448 1 0.6512 -Adsorbate-atom-charge: 448 2 -0.3256 -Adsorbate-atom-charge: 449 0 -0.3256 -Adsorbate-atom-charge: 449 1 0.6512 -Adsorbate-atom-charge: 449 2 -0.3256 -Adsorbate-atom-charge: 450 0 -0.3256 -Adsorbate-atom-charge: 450 1 0.6512 -Adsorbate-atom-charge: 450 2 -0.3256 -Adsorbate-atom-charge: 451 0 -0.3256 -Adsorbate-atom-charge: 451 1 0.6512 -Adsorbate-atom-charge: 451 2 -0.3256 -Adsorbate-atom-charge: 452 0 -0.3256 -Adsorbate-atom-charge: 452 1 0.6512 -Adsorbate-atom-charge: 452 2 -0.3256 -Adsorbate-atom-charge: 453 0 -0.3256 -Adsorbate-atom-charge: 453 1 0.6512 -Adsorbate-atom-charge: 453 2 -0.3256 -Adsorbate-atom-charge: 454 0 -0.3256 -Adsorbate-atom-charge: 454 1 0.6512 -Adsorbate-atom-charge: 454 2 -0.3256 -Adsorbate-atom-charge: 455 0 -0.3256 -Adsorbate-atom-charge: 455 1 0.6512 -Adsorbate-atom-charge: 455 2 -0.3256 -Adsorbate-atom-charge: 456 0 -0.3256 -Adsorbate-atom-charge: 456 1 0.6512 -Adsorbate-atom-charge: 456 2 -0.3256 -Adsorbate-atom-charge: 457 0 -0.3256 -Adsorbate-atom-charge: 457 1 0.6512 -Adsorbate-atom-charge: 457 2 -0.3256 -Adsorbate-atom-charge: 458 0 -0.3256 -Adsorbate-atom-charge: 458 1 0.6512 -Adsorbate-atom-charge: 458 2 -0.3256 -Adsorbate-atom-charge: 459 0 -0.3256 -Adsorbate-atom-charge: 459 1 0.6512 -Adsorbate-atom-charge: 459 2 -0.3256 -Adsorbate-atom-charge: 460 0 -0.3256 -Adsorbate-atom-charge: 460 1 0.6512 -Adsorbate-atom-charge: 460 2 -0.3256 -Adsorbate-atom-charge: 461 0 -0.3256 -Adsorbate-atom-charge: 461 1 0.6512 -Adsorbate-atom-charge: 461 2 -0.3256 -Adsorbate-atom-charge: 462 0 -0.3256 -Adsorbate-atom-charge: 462 1 0.6512 -Adsorbate-atom-charge: 462 2 -0.3256 -Adsorbate-atom-charge: 463 0 -0.3256 -Adsorbate-atom-charge: 463 1 0.6512 -Adsorbate-atom-charge: 463 2 -0.3256 -Adsorbate-atom-charge: 464 0 -0.3256 -Adsorbate-atom-charge: 464 1 0.6512 -Adsorbate-atom-charge: 464 2 -0.3256 -Adsorbate-atom-charge: 465 0 -0.3256 -Adsorbate-atom-charge: 465 1 0.6512 -Adsorbate-atom-charge: 465 2 -0.3256 -Adsorbate-atom-charge: 466 0 -0.3256 -Adsorbate-atom-charge: 466 1 0.6512 -Adsorbate-atom-charge: 466 2 -0.3256 -Adsorbate-atom-charge: 467 0 -0.3256 -Adsorbate-atom-charge: 467 1 0.6512 -Adsorbate-atom-charge: 467 2 -0.3256 -Adsorbate-atom-charge: 468 0 -0.3256 -Adsorbate-atom-charge: 468 1 0.6512 -Adsorbate-atom-charge: 468 2 -0.3256 -Adsorbate-atom-charge: 469 0 -0.3256 -Adsorbate-atom-charge: 469 1 0.6512 -Adsorbate-atom-charge: 469 2 -0.3256 -Adsorbate-atom-charge: 470 0 -0.3256 -Adsorbate-atom-charge: 470 1 0.6512 -Adsorbate-atom-charge: 470 2 -0.3256 -Adsorbate-atom-charge: 471 0 -0.3256 -Adsorbate-atom-charge: 471 1 0.6512 -Adsorbate-atom-charge: 471 2 -0.3256 -Adsorbate-atom-charge: 472 0 -0.3256 -Adsorbate-atom-charge: 472 1 0.6512 -Adsorbate-atom-charge: 472 2 -0.3256 -Adsorbate-atom-charge: 473 0 -0.3256 -Adsorbate-atom-charge: 473 1 0.6512 -Adsorbate-atom-charge: 473 2 -0.3256 -Adsorbate-atom-charge: 474 0 -0.3256 -Adsorbate-atom-charge: 474 1 0.6512 -Adsorbate-atom-charge: 474 2 -0.3256 -Adsorbate-atom-charge: 475 0 -0.3256 -Adsorbate-atom-charge: 475 1 0.6512 -Adsorbate-atom-charge: 475 2 -0.3256 -Adsorbate-atom-charge: 476 0 -0.3256 -Adsorbate-atom-charge: 476 1 0.6512 -Adsorbate-atom-charge: 476 2 -0.3256 -Adsorbate-atom-charge: 477 0 -0.3256 -Adsorbate-atom-charge: 477 1 0.6512 -Adsorbate-atom-charge: 477 2 -0.3256 -Adsorbate-atom-charge: 478 0 -0.3256 -Adsorbate-atom-charge: 478 1 0.6512 -Adsorbate-atom-charge: 478 2 -0.3256 -Adsorbate-atom-charge: 479 0 -0.3256 -Adsorbate-atom-charge: 479 1 0.6512 -Adsorbate-atom-charge: 479 2 -0.3256 -Adsorbate-atom-charge: 480 0 -0.3256 -Adsorbate-atom-charge: 480 1 0.6512 -Adsorbate-atom-charge: 480 2 -0.3256 -Adsorbate-atom-charge: 481 0 -0.3256 -Adsorbate-atom-charge: 481 1 0.6512 -Adsorbate-atom-charge: 481 2 -0.3256 -Adsorbate-atom-charge: 482 0 -0.3256 -Adsorbate-atom-charge: 482 1 0.6512 -Adsorbate-atom-charge: 482 2 -0.3256 -Adsorbate-atom-charge: 483 0 -0.3256 -Adsorbate-atom-charge: 483 1 0.6512 -Adsorbate-atom-charge: 483 2 -0.3256 -Adsorbate-atom-charge: 484 0 -0.3256 -Adsorbate-atom-charge: 484 1 0.6512 -Adsorbate-atom-charge: 484 2 -0.3256 -Adsorbate-atom-charge: 485 0 -0.3256 -Adsorbate-atom-charge: 485 1 0.6512 -Adsorbate-atom-charge: 485 2 -0.3256 -Adsorbate-atom-charge: 486 0 -0.3256 -Adsorbate-atom-charge: 486 1 0.6512 -Adsorbate-atom-charge: 486 2 -0.3256 -Adsorbate-atom-charge: 487 0 -0.3256 -Adsorbate-atom-charge: 487 1 0.6512 -Adsorbate-atom-charge: 487 2 -0.3256 -Adsorbate-atom-charge: 488 0 -0.3256 -Adsorbate-atom-charge: 488 1 0.6512 -Adsorbate-atom-charge: 488 2 -0.3256 -Adsorbate-atom-charge: 489 0 -0.3256 -Adsorbate-atom-charge: 489 1 0.6512 -Adsorbate-atom-charge: 489 2 -0.3256 -Adsorbate-atom-charge: 490 0 -0.3256 -Adsorbate-atom-charge: 490 1 0.6512 -Adsorbate-atom-charge: 490 2 -0.3256 -Adsorbate-atom-charge: 491 0 -0.3256 -Adsorbate-atom-charge: 491 1 0.6512 -Adsorbate-atom-charge: 491 2 -0.3256 -Adsorbate-atom-charge: 492 0 -0.3256 -Adsorbate-atom-charge: 492 1 0.6512 -Adsorbate-atom-charge: 492 2 -0.3256 -Adsorbate-atom-charge: 493 0 -0.3256 -Adsorbate-atom-charge: 493 1 0.6512 -Adsorbate-atom-charge: 493 2 -0.3256 -Adsorbate-atom-charge: 494 0 -0.3256 -Adsorbate-atom-charge: 494 1 0.6512 -Adsorbate-atom-charge: 494 2 -0.3256 -Adsorbate-atom-charge: 495 0 -0.3256 -Adsorbate-atom-charge: 495 1 0.6512 -Adsorbate-atom-charge: 495 2 -0.3256 -Adsorbate-atom-charge: 496 0 -0.3256 -Adsorbate-atom-charge: 496 1 0.6512 -Adsorbate-atom-charge: 496 2 -0.3256 -Adsorbate-atom-charge: 497 0 -0.3256 -Adsorbate-atom-charge: 497 1 0.6512 -Adsorbate-atom-charge: 497 2 -0.3256 -Adsorbate-atom-charge: 498 0 -0.3256 -Adsorbate-atom-charge: 498 1 0.6512 -Adsorbate-atom-charge: 498 2 -0.3256 -Adsorbate-atom-charge: 499 0 -0.3256 -Adsorbate-atom-charge: 499 1 0.6512 -Adsorbate-atom-charge: 499 2 -0.3256 -Adsorbate-atom-charge: 500 0 -0.3256 -Adsorbate-atom-charge: 500 1 0.6512 -Adsorbate-atom-charge: 500 2 -0.3256 -Adsorbate-atom-charge: 501 0 -0.3256 -Adsorbate-atom-charge: 501 1 0.6512 -Adsorbate-atom-charge: 501 2 -0.3256 -Adsorbate-atom-charge: 502 0 -0.3256 -Adsorbate-atom-charge: 502 1 0.6512 -Adsorbate-atom-charge: 502 2 -0.3256 -Adsorbate-atom-charge: 503 0 -0.3256 -Adsorbate-atom-charge: 503 1 0.6512 -Adsorbate-atom-charge: 503 2 -0.3256 -Adsorbate-atom-charge: 504 0 -0.3256 -Adsorbate-atom-charge: 504 1 0.6512 -Adsorbate-atom-charge: 504 2 -0.3256 -Adsorbate-atom-charge: 505 0 -0.3256 -Adsorbate-atom-charge: 505 1 0.6512 -Adsorbate-atom-charge: 505 2 -0.3256 -Adsorbate-atom-charge: 506 0 -0.3256 -Adsorbate-atom-charge: 506 1 0.6512 -Adsorbate-atom-charge: 506 2 -0.3256 -Adsorbate-atom-charge: 507 0 -0.3256 -Adsorbate-atom-charge: 507 1 0.6512 -Adsorbate-atom-charge: 507 2 -0.3256 -Adsorbate-atom-charge: 508 0 -0.3256 -Adsorbate-atom-charge: 508 1 0.6512 -Adsorbate-atom-charge: 508 2 -0.3256 -Adsorbate-atom-charge: 509 0 -0.3256 -Adsorbate-atom-charge: 509 1 0.6512 -Adsorbate-atom-charge: 509 2 -0.3256 -Adsorbate-atom-charge: 510 0 -0.3256 -Adsorbate-atom-charge: 510 1 0.6512 -Adsorbate-atom-charge: 510 2 -0.3256 -Adsorbate-atom-charge: 511 0 -0.3256 -Adsorbate-atom-charge: 511 1 0.6512 -Adsorbate-atom-charge: 511 2 -0.3256 -Adsorbate-atom-charge: 512 0 -0.3256 -Adsorbate-atom-charge: 512 1 0.6512 -Adsorbate-atom-charge: 512 2 -0.3256 -Adsorbate-atom-charge: 513 0 -0.3256 -Adsorbate-atom-charge: 513 1 0.6512 -Adsorbate-atom-charge: 513 2 -0.3256 -Adsorbate-atom-charge: 514 0 -0.3256 -Adsorbate-atom-charge: 514 1 0.6512 -Adsorbate-atom-charge: 514 2 -0.3256 -Adsorbate-atom-charge: 515 0 -0.3256 -Adsorbate-atom-charge: 515 1 0.6512 -Adsorbate-atom-charge: 515 2 -0.3256 -Adsorbate-atom-charge: 516 0 -0.3256 -Adsorbate-atom-charge: 516 1 0.6512 -Adsorbate-atom-charge: 516 2 -0.3256 -Adsorbate-atom-charge: 517 0 -0.3256 -Adsorbate-atom-charge: 517 1 0.6512 -Adsorbate-atom-charge: 517 2 -0.3256 -Adsorbate-atom-charge: 518 0 -0.3256 -Adsorbate-atom-charge: 518 1 0.6512 -Adsorbate-atom-charge: 518 2 -0.3256 -Adsorbate-atom-charge: 519 0 -0.3256 -Adsorbate-atom-charge: 519 1 0.6512 -Adsorbate-atom-charge: 519 2 -0.3256 -Adsorbate-atom-charge: 520 0 -0.3256 -Adsorbate-atom-charge: 520 1 0.6512 -Adsorbate-atom-charge: 520 2 -0.3256 -Adsorbate-atom-charge: 521 0 -0.3256 -Adsorbate-atom-charge: 521 1 0.6512 -Adsorbate-atom-charge: 521 2 -0.3256 -Adsorbate-atom-charge: 522 0 -0.3256 -Adsorbate-atom-charge: 522 1 0.6512 -Adsorbate-atom-charge: 522 2 -0.3256 -Adsorbate-atom-charge: 523 0 -0.3256 -Adsorbate-atom-charge: 523 1 0.6512 -Adsorbate-atom-charge: 523 2 -0.3256 -Adsorbate-atom-charge: 524 0 -0.3256 -Adsorbate-atom-charge: 524 1 0.6512 -Adsorbate-atom-charge: 524 2 -0.3256 -Adsorbate-atom-charge: 525 0 -0.3256 -Adsorbate-atom-charge: 525 1 0.6512 -Adsorbate-atom-charge: 525 2 -0.3256 -Adsorbate-atom-charge: 526 0 -0.3256 -Adsorbate-atom-charge: 526 1 0.6512 -Adsorbate-atom-charge: 526 2 -0.3256 -Adsorbate-atom-charge: 527 0 -0.3256 -Adsorbate-atom-charge: 527 1 0.6512 -Adsorbate-atom-charge: 527 2 -0.3256 -Adsorbate-atom-charge: 528 0 -0.3256 -Adsorbate-atom-charge: 528 1 0.6512 -Adsorbate-atom-charge: 528 2 -0.3256 -Adsorbate-atom-charge: 529 0 -0.3256 -Adsorbate-atom-charge: 529 1 0.6512 -Adsorbate-atom-charge: 529 2 -0.3256 -Adsorbate-atom-charge: 530 0 -0.3256 -Adsorbate-atom-charge: 530 1 0.6512 -Adsorbate-atom-charge: 530 2 -0.3256 -Adsorbate-atom-charge: 531 0 -0.3256 -Adsorbate-atom-charge: 531 1 0.6512 -Adsorbate-atom-charge: 531 2 -0.3256 -Adsorbate-atom-charge: 532 0 -0.3256 -Adsorbate-atom-charge: 532 1 0.6512 -Adsorbate-atom-charge: 532 2 -0.3256 -Adsorbate-atom-charge: 533 0 -0.3256 -Adsorbate-atom-charge: 533 1 0.6512 -Adsorbate-atom-charge: 533 2 -0.3256 -Adsorbate-atom-charge: 534 0 -0.3256 -Adsorbate-atom-charge: 534 1 0.6512 -Adsorbate-atom-charge: 534 2 -0.3256 -Adsorbate-atom-charge: 535 0 -0.3256 -Adsorbate-atom-charge: 535 1 0.6512 -Adsorbate-atom-charge: 535 2 -0.3256 -Adsorbate-atom-charge: 536 0 -0.3256 -Adsorbate-atom-charge: 536 1 0.6512 -Adsorbate-atom-charge: 536 2 -0.3256 -Adsorbate-atom-charge: 537 0 -0.3256 -Adsorbate-atom-charge: 537 1 0.6512 -Adsorbate-atom-charge: 537 2 -0.3256 -Adsorbate-atom-charge: 538 0 -0.3256 -Adsorbate-atom-charge: 538 1 0.6512 -Adsorbate-atom-charge: 538 2 -0.3256 -Adsorbate-atom-charge: 539 0 -0.3256 -Adsorbate-atom-charge: 539 1 0.6512 -Adsorbate-atom-charge: 539 2 -0.3256 -Adsorbate-atom-charge: 540 0 -0.3256 -Adsorbate-atom-charge: 540 1 0.6512 -Adsorbate-atom-charge: 540 2 -0.3256 -Adsorbate-atom-charge: 541 0 -0.3256 -Adsorbate-atom-charge: 541 1 0.6512 -Adsorbate-atom-charge: 541 2 -0.3256 -Adsorbate-atom-charge: 542 0 -0.3256 -Adsorbate-atom-charge: 542 1 0.6512 -Adsorbate-atom-charge: 542 2 -0.3256 -Adsorbate-atom-charge: 543 0 -0.3256 -Adsorbate-atom-charge: 543 1 0.6512 -Adsorbate-atom-charge: 543 2 -0.3256 -Adsorbate-atom-charge: 544 0 -0.3256 -Adsorbate-atom-charge: 544 1 0.6512 -Adsorbate-atom-charge: 544 2 -0.3256 -Adsorbate-atom-charge: 545 0 -0.3256 -Adsorbate-atom-charge: 545 1 0.6512 -Adsorbate-atom-charge: 545 2 -0.3256 -Adsorbate-atom-charge: 546 0 -0.3256 -Adsorbate-atom-charge: 546 1 0.6512 -Adsorbate-atom-charge: 546 2 -0.3256 -Adsorbate-atom-charge: 547 0 -0.3256 -Adsorbate-atom-charge: 547 1 0.6512 -Adsorbate-atom-charge: 547 2 -0.3256 -Adsorbate-atom-charge: 548 0 -0.3256 -Adsorbate-atom-charge: 548 1 0.6512 -Adsorbate-atom-charge: 548 2 -0.3256 -Adsorbate-atom-charge: 549 0 -0.3256 -Adsorbate-atom-charge: 549 1 0.6512 -Adsorbate-atom-charge: 549 2 -0.3256 -Adsorbate-atom-charge: 550 0 -0.3256 -Adsorbate-atom-charge: 550 1 0.6512 -Adsorbate-atom-charge: 550 2 -0.3256 -Adsorbate-atom-charge: 551 0 -0.3256 -Adsorbate-atom-charge: 551 1 0.6512 -Adsorbate-atom-charge: 551 2 -0.3256 -Adsorbate-atom-charge: 552 0 -0.3256 -Adsorbate-atom-charge: 552 1 0.6512 -Adsorbate-atom-charge: 552 2 -0.3256 -Adsorbate-atom-charge: 553 0 -0.3256 -Adsorbate-atom-charge: 553 1 0.6512 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+Adsorbate-atom-charge: 50 2 -0.35 +Adsorbate-atom-charge: 51 0 -0.35 +Adsorbate-atom-charge: 51 1 0.7 +Adsorbate-atom-charge: 51 2 -0.35 +Adsorbate-atom-charge: 52 0 -0.35 +Adsorbate-atom-charge: 52 1 0.7 +Adsorbate-atom-charge: 52 2 -0.35 +Adsorbate-atom-charge: 53 0 -0.35 +Adsorbate-atom-charge: 53 1 0.7 +Adsorbate-atom-charge: 53 2 -0.35 +Adsorbate-atom-charge: 54 0 -0.35 +Adsorbate-atom-charge: 54 1 0.7 +Adsorbate-atom-charge: 54 2 -0.35 +Adsorbate-atom-charge: 55 0 -0.35 +Adsorbate-atom-charge: 55 1 0.7 +Adsorbate-atom-charge: 55 2 -0.35 +Adsorbate-atom-charge: 56 0 -0.35 +Adsorbate-atom-charge: 56 1 0.7 +Adsorbate-atom-charge: 56 2 -0.35 +Adsorbate-atom-charge: 57 0 -0.35 +Adsorbate-atom-charge: 57 1 0.7 +Adsorbate-atom-charge: 57 2 -0.35 +Adsorbate-atom-charge: 58 0 -0.35 +Adsorbate-atom-charge: 58 1 0.7 +Adsorbate-atom-charge: 58 2 -0.35 +Adsorbate-atom-charge: 59 0 -0.35 +Adsorbate-atom-charge: 59 1 0.7 +Adsorbate-atom-charge: 59 2 -0.35 +Adsorbate-atom-charge: 60 0 -0.35 +Adsorbate-atom-charge: 60 1 0.7 +Adsorbate-atom-charge: 60 2 -0.35 +Adsorbate-atom-charge: 61 0 -0.35 +Adsorbate-atom-charge: 61 1 0.7 +Adsorbate-atom-charge: 61 2 -0.35 +Adsorbate-atom-charge: 62 0 -0.35 +Adsorbate-atom-charge: 62 1 0.7 +Adsorbate-atom-charge: 62 2 -0.35 +Adsorbate-atom-charge: 63 0 -0.35 +Adsorbate-atom-charge: 63 1 0.7 +Adsorbate-atom-charge: 63 2 -0.35 +Adsorbate-atom-charge: 64 0 -0.35 +Adsorbate-atom-charge: 64 1 0.7 +Adsorbate-atom-charge: 64 2 -0.35 +Adsorbate-atom-charge: 65 0 -0.35 +Adsorbate-atom-charge: 65 1 0.7 +Adsorbate-atom-charge: 65 2 -0.35 +Adsorbate-atom-charge: 66 0 -0.35 +Adsorbate-atom-charge: 66 1 0.7 +Adsorbate-atom-charge: 66 2 -0.35 +Adsorbate-atom-charge: 67 0 -0.35 +Adsorbate-atom-charge: 67 1 0.7 +Adsorbate-atom-charge: 67 2 -0.35 +Adsorbate-atom-charge: 68 0 -0.35 +Adsorbate-atom-charge: 68 1 0.7 +Adsorbate-atom-charge: 68 2 -0.35 +Adsorbate-atom-charge: 69 0 -0.35 +Adsorbate-atom-charge: 69 1 0.7 +Adsorbate-atom-charge: 69 2 -0.35 +Adsorbate-atom-charge: 70 0 -0.35 +Adsorbate-atom-charge: 70 1 0.7 +Adsorbate-atom-charge: 70 2 -0.35 +Adsorbate-atom-charge: 71 0 -0.35 +Adsorbate-atom-charge: 71 1 0.7 +Adsorbate-atom-charge: 71 2 -0.35 +Adsorbate-atom-charge: 72 0 -0.35 +Adsorbate-atom-charge: 72 1 0.7 +Adsorbate-atom-charge: 72 2 -0.35 +Adsorbate-atom-charge: 73 0 -0.35 +Adsorbate-atom-charge: 73 1 0.7 +Adsorbate-atom-charge: 73 2 -0.35 +Adsorbate-atom-charge: 74 0 -0.35 +Adsorbate-atom-charge: 74 1 0.7 +Adsorbate-atom-charge: 74 2 -0.35 +Adsorbate-atom-charge: 75 0 -0.35 +Adsorbate-atom-charge: 75 1 0.7 +Adsorbate-atom-charge: 75 2 -0.35 +Adsorbate-atom-charge: 76 0 -0.35 +Adsorbate-atom-charge: 76 1 0.7 +Adsorbate-atom-charge: 76 2 -0.35 +Adsorbate-atom-charge: 77 0 -0.35 +Adsorbate-atom-charge: 77 1 0.7 +Adsorbate-atom-charge: 77 2 -0.35 +Adsorbate-atom-charge: 78 0 -0.35 +Adsorbate-atom-charge: 78 1 0.7 +Adsorbate-atom-charge: 78 2 -0.35 +Adsorbate-atom-charge: 79 0 -0.35 +Adsorbate-atom-charge: 79 1 0.7 +Adsorbate-atom-charge: 79 2 -0.35 +Adsorbate-atom-charge: 80 0 -0.35 +Adsorbate-atom-charge: 80 1 0.7 +Adsorbate-atom-charge: 80 2 -0.35 +Adsorbate-atom-charge: 81 0 -0.35 +Adsorbate-atom-charge: 81 1 0.7 +Adsorbate-atom-charge: 81 2 -0.35 +Adsorbate-atom-charge: 82 0 -0.35 +Adsorbate-atom-charge: 82 1 0.7 +Adsorbate-atom-charge: 82 2 -0.35 +Adsorbate-atom-charge: 83 0 -0.35 +Adsorbate-atom-charge: 83 1 0.7 +Adsorbate-atom-charge: 83 2 -0.35 +Adsorbate-atom-charge: 84 0 -0.35 +Adsorbate-atom-charge: 84 1 0.7 +Adsorbate-atom-charge: 84 2 -0.35 +Adsorbate-atom-charge: 85 0 -0.35 +Adsorbate-atom-charge: 85 1 0.7 +Adsorbate-atom-charge: 85 2 -0.35 +Adsorbate-atom-charge: 86 0 -0.35 +Adsorbate-atom-charge: 86 1 0.7 +Adsorbate-atom-charge: 86 2 -0.35 +Adsorbate-atom-charge: 87 0 -0.35 +Adsorbate-atom-charge: 87 1 0.7 +Adsorbate-atom-charge: 87 2 -0.35 +Adsorbate-atom-charge: 88 0 -0.35 +Adsorbate-atom-charge: 88 1 0.7 +Adsorbate-atom-charge: 88 2 -0.35 +Adsorbate-atom-charge: 89 0 -0.35 +Adsorbate-atom-charge: 89 1 0.7 +Adsorbate-atom-charge: 89 2 -0.35 +Adsorbate-atom-charge: 90 0 -0.35 +Adsorbate-atom-charge: 90 1 0.7 +Adsorbate-atom-charge: 90 2 -0.35 +Adsorbate-atom-charge: 91 0 -0.35 +Adsorbate-atom-charge: 91 1 0.7 +Adsorbate-atom-charge: 91 2 -0.35 +Adsorbate-atom-charge: 92 0 -0.35 +Adsorbate-atom-charge: 92 1 0.7 +Adsorbate-atom-charge: 92 2 -0.35 +Adsorbate-atom-charge: 93 0 -0.35 +Adsorbate-atom-charge: 93 1 0.7 +Adsorbate-atom-charge: 93 2 -0.35 +Adsorbate-atom-charge: 94 0 -0.35 +Adsorbate-atom-charge: 94 1 0.7 +Adsorbate-atom-charge: 94 2 -0.35 +Adsorbate-atom-charge: 95 0 -0.35 +Adsorbate-atom-charge: 95 1 0.7 +Adsorbate-atom-charge: 95 2 -0.35 +Adsorbate-atom-charge: 96 0 -0.35 +Adsorbate-atom-charge: 96 1 0.7 +Adsorbate-atom-charge: 96 2 -0.35 +Adsorbate-atom-charge: 97 0 -0.35 +Adsorbate-atom-charge: 97 1 0.7 +Adsorbate-atom-charge: 97 2 -0.35 +Adsorbate-atom-charge: 98 0 -0.35 +Adsorbate-atom-charge: 98 1 0.7 +Adsorbate-atom-charge: 98 2 -0.35 +Adsorbate-atom-charge: 99 0 -0.35 +Adsorbate-atom-charge: 99 1 0.7 +Adsorbate-atom-charge: 99 2 -0.35 +Adsorbate-atom-charge: 100 0 -0.35 +Adsorbate-atom-charge: 100 1 0.7 +Adsorbate-atom-charge: 100 2 -0.35 +Adsorbate-atom-charge: 101 0 -0.35 +Adsorbate-atom-charge: 101 1 0.7 +Adsorbate-atom-charge: 101 2 -0.35 +Adsorbate-atom-charge: 102 0 -0.35 +Adsorbate-atom-charge: 102 1 0.7 +Adsorbate-atom-charge: 102 2 -0.35 +Adsorbate-atom-charge: 103 0 -0.35 +Adsorbate-atom-charge: 103 1 0.7 +Adsorbate-atom-charge: 103 2 -0.35 +Adsorbate-atom-charge: 104 0 -0.35 +Adsorbate-atom-charge: 104 1 0.7 +Adsorbate-atom-charge: 104 2 -0.35 +Adsorbate-atom-charge: 105 0 -0.35 +Adsorbate-atom-charge: 105 1 0.7 +Adsorbate-atom-charge: 105 2 -0.35 +Adsorbate-atom-charge: 106 0 -0.35 +Adsorbate-atom-charge: 106 1 0.7 +Adsorbate-atom-charge: 106 2 -0.35 +Adsorbate-atom-charge: 107 0 -0.35 +Adsorbate-atom-charge: 107 1 0.7 +Adsorbate-atom-charge: 107 2 -0.35 +Adsorbate-atom-charge: 108 0 -0.35 +Adsorbate-atom-charge: 108 1 0.7 +Adsorbate-atom-charge: 108 2 -0.35 +Adsorbate-atom-charge: 109 0 -0.35 +Adsorbate-atom-charge: 109 1 0.7 +Adsorbate-atom-charge: 109 2 -0.35 +Adsorbate-atom-charge: 110 0 -0.35 +Adsorbate-atom-charge: 110 1 0.7 +Adsorbate-atom-charge: 110 2 -0.35 +Adsorbate-atom-charge: 111 0 -0.35 +Adsorbate-atom-charge: 111 1 0.7 +Adsorbate-atom-charge: 111 2 -0.35 +Adsorbate-atom-charge: 112 0 -0.35 +Adsorbate-atom-charge: 112 1 0.7 +Adsorbate-atom-charge: 112 2 -0.35 +Adsorbate-atom-charge: 113 0 -0.35 +Adsorbate-atom-charge: 113 1 0.7 +Adsorbate-atom-charge: 113 2 -0.35 +Adsorbate-atom-charge: 114 0 -0.35 +Adsorbate-atom-charge: 114 1 0.7 +Adsorbate-atom-charge: 114 2 -0.35 +Adsorbate-atom-charge: 115 0 -0.35 +Adsorbate-atom-charge: 115 1 0.7 +Adsorbate-atom-charge: 115 2 -0.35 +Adsorbate-atom-charge: 116 0 -0.35 +Adsorbate-atom-charge: 116 1 0.7 +Adsorbate-atom-charge: 116 2 -0.35 +Adsorbate-atom-charge: 117 0 -0.35 +Adsorbate-atom-charge: 117 1 0.7 +Adsorbate-atom-charge: 117 2 -0.35 +Adsorbate-atom-charge: 118 0 -0.35 +Adsorbate-atom-charge: 118 1 0.7 +Adsorbate-atom-charge: 118 2 -0.35 +Adsorbate-atom-charge: 119 0 -0.35 +Adsorbate-atom-charge: 119 1 0.7 +Adsorbate-atom-charge: 119 2 -0.35 +Adsorbate-atom-charge: 120 0 -0.35 +Adsorbate-atom-charge: 120 1 0.7 +Adsorbate-atom-charge: 120 2 -0.35 +Adsorbate-atom-charge: 121 0 -0.35 +Adsorbate-atom-charge: 121 1 0.7 +Adsorbate-atom-charge: 121 2 -0.35 +Adsorbate-atom-charge: 122 0 -0.35 +Adsorbate-atom-charge: 122 1 0.7 +Adsorbate-atom-charge: 122 2 -0.35 +Adsorbate-atom-charge: 123 0 -0.35 +Adsorbate-atom-charge: 123 1 0.7 +Adsorbate-atom-charge: 123 2 -0.35 +Adsorbate-atom-charge: 124 0 -0.35 +Adsorbate-atom-charge: 124 1 0.7 +Adsorbate-atom-charge: 124 2 -0.35 +Adsorbate-atom-charge: 125 0 -0.35 +Adsorbate-atom-charge: 125 1 0.7 +Adsorbate-atom-charge: 125 2 -0.35 +Adsorbate-atom-charge: 126 0 -0.35 +Adsorbate-atom-charge: 126 1 0.7 +Adsorbate-atom-charge: 126 2 -0.35 +Adsorbate-atom-charge: 127 0 -0.35 +Adsorbate-atom-charge: 127 1 0.7 +Adsorbate-atom-charge: 127 2 -0.35 +Adsorbate-atom-charge: 128 0 -0.35 +Adsorbate-atom-charge: 128 1 0.7 +Adsorbate-atom-charge: 128 2 -0.35 +Adsorbate-atom-charge: 129 0 -0.35 +Adsorbate-atom-charge: 129 1 0.7 +Adsorbate-atom-charge: 129 2 -0.35 +Adsorbate-atom-charge: 130 0 -0.35 +Adsorbate-atom-charge: 130 1 0.7 +Adsorbate-atom-charge: 130 2 -0.35 +Adsorbate-atom-charge: 131 0 -0.35 +Adsorbate-atom-charge: 131 1 0.7 +Adsorbate-atom-charge: 131 2 -0.35 +Adsorbate-atom-charge: 132 0 -0.35 +Adsorbate-atom-charge: 132 1 0.7 +Adsorbate-atom-charge: 132 2 -0.35 +Adsorbate-atom-charge: 133 0 -0.35 +Adsorbate-atom-charge: 133 1 0.7 +Adsorbate-atom-charge: 133 2 -0.35 +Adsorbate-atom-charge: 134 0 -0.35 +Adsorbate-atom-charge: 134 1 0.7 +Adsorbate-atom-charge: 134 2 -0.35 +Adsorbate-atom-charge: 135 0 -0.35 +Adsorbate-atom-charge: 135 1 0.7 +Adsorbate-atom-charge: 135 2 -0.35 +Adsorbate-atom-charge: 136 0 -0.35 +Adsorbate-atom-charge: 136 1 0.7 +Adsorbate-atom-charge: 136 2 -0.35 +Adsorbate-atom-charge: 137 0 -0.35 +Adsorbate-atom-charge: 137 1 0.7 +Adsorbate-atom-charge: 137 2 -0.35 +Adsorbate-atom-charge: 138 0 -0.35 +Adsorbate-atom-charge: 138 1 0.7 +Adsorbate-atom-charge: 138 2 -0.35 +Adsorbate-atom-charge: 139 0 -0.35 +Adsorbate-atom-charge: 139 1 0.7 +Adsorbate-atom-charge: 139 2 -0.35 +Adsorbate-atom-charge: 140 0 -0.35 +Adsorbate-atom-charge: 140 1 0.7 +Adsorbate-atom-charge: 140 2 -0.35 +Adsorbate-atom-charge: 141 0 -0.35 +Adsorbate-atom-charge: 141 1 0.7 +Adsorbate-atom-charge: 141 2 -0.35 +Adsorbate-atom-charge: 142 0 -0.35 +Adsorbate-atom-charge: 142 1 0.7 +Adsorbate-atom-charge: 142 2 -0.35 +Adsorbate-atom-charge: 143 0 -0.35 +Adsorbate-atom-charge: 143 1 0.7 +Adsorbate-atom-charge: 143 2 -0.35 +Adsorbate-atom-charge: 144 0 -0.35 +Adsorbate-atom-charge: 144 1 0.7 +Adsorbate-atom-charge: 144 2 -0.35 +Adsorbate-atom-charge: 145 0 -0.35 +Adsorbate-atom-charge: 145 1 0.7 +Adsorbate-atom-charge: 145 2 -0.35 +Adsorbate-atom-charge: 146 0 -0.35 +Adsorbate-atom-charge: 146 1 0.7 +Adsorbate-atom-charge: 146 2 -0.35 +Adsorbate-atom-charge: 147 0 -0.35 +Adsorbate-atom-charge: 147 1 0.7 +Adsorbate-atom-charge: 147 2 -0.35 +Adsorbate-atom-charge: 148 0 -0.35 +Adsorbate-atom-charge: 148 1 0.7 +Adsorbate-atom-charge: 148 2 -0.35 +Adsorbate-atom-charge: 149 0 -0.35 +Adsorbate-atom-charge: 149 1 0.7 +Adsorbate-atom-charge: 149 2 -0.35 +Adsorbate-atom-charge: 150 0 -0.35 +Adsorbate-atom-charge: 150 1 0.7 +Adsorbate-atom-charge: 150 2 -0.35 +Adsorbate-atom-charge: 151 0 -0.35 +Adsorbate-atom-charge: 151 1 0.7 +Adsorbate-atom-charge: 151 2 -0.35 +Adsorbate-atom-charge: 152 0 -0.35 +Adsorbate-atom-charge: 152 1 0.7 +Adsorbate-atom-charge: 152 2 -0.35 +Adsorbate-atom-charge: 153 0 -0.35 +Adsorbate-atom-charge: 153 1 0.7 +Adsorbate-atom-charge: 153 2 -0.35 +Adsorbate-atom-charge: 154 0 -0.35 +Adsorbate-atom-charge: 154 1 0.7 +Adsorbate-atom-charge: 154 2 -0.35 +Adsorbate-atom-charge: 155 0 -0.35 +Adsorbate-atom-charge: 155 1 0.7 +Adsorbate-atom-charge: 155 2 -0.35 +Adsorbate-atom-charge: 156 0 -0.35 +Adsorbate-atom-charge: 156 1 0.7 +Adsorbate-atom-charge: 156 2 -0.35 +Adsorbate-atom-charge: 157 0 -0.35 +Adsorbate-atom-charge: 157 1 0.7 +Adsorbate-atom-charge: 157 2 -0.35 +Adsorbate-atom-charge: 158 0 -0.35 +Adsorbate-atom-charge: 158 1 0.7 +Adsorbate-atom-charge: 158 2 -0.35 +Adsorbate-atom-charge: 159 0 -0.35 +Adsorbate-atom-charge: 159 1 0.7 +Adsorbate-atom-charge: 159 2 -0.35 +Adsorbate-atom-charge: 160 0 -0.35 +Adsorbate-atom-charge: 160 1 0.7 +Adsorbate-atom-charge: 160 2 -0.35 +Adsorbate-atom-charge: 161 0 -0.35 +Adsorbate-atom-charge: 161 1 0.7 +Adsorbate-atom-charge: 161 2 -0.35 +Adsorbate-atom-charge: 162 0 -0.35 +Adsorbate-atom-charge: 162 1 0.7 +Adsorbate-atom-charge: 162 2 -0.35 +Adsorbate-atom-charge: 163 0 -0.35 +Adsorbate-atom-charge: 163 1 0.7 +Adsorbate-atom-charge: 163 2 -0.35 +Adsorbate-atom-charge: 164 0 -0.35 +Adsorbate-atom-charge: 164 1 0.7 +Adsorbate-atom-charge: 164 2 -0.35 +Adsorbate-atom-charge: 165 0 -0.35 +Adsorbate-atom-charge: 165 1 0.7 +Adsorbate-atom-charge: 165 2 -0.35 +Adsorbate-atom-charge: 166 0 -0.35 +Adsorbate-atom-charge: 166 1 0.7 +Adsorbate-atom-charge: 166 2 -0.35 +Adsorbate-atom-charge: 167 0 -0.35 +Adsorbate-atom-charge: 167 1 0.7 +Adsorbate-atom-charge: 167 2 -0.35 +Adsorbate-atom-charge: 168 0 -0.35 +Adsorbate-atom-charge: 168 1 0.7 +Adsorbate-atom-charge: 168 2 -0.35 +Adsorbate-atom-charge: 169 0 -0.35 +Adsorbate-atom-charge: 169 1 0.7 +Adsorbate-atom-charge: 169 2 -0.35 +Adsorbate-atom-charge: 170 0 -0.35 +Adsorbate-atom-charge: 170 1 0.7 +Adsorbate-atom-charge: 170 2 -0.35 +Adsorbate-atom-charge: 171 0 -0.35 +Adsorbate-atom-charge: 171 1 0.7 +Adsorbate-atom-charge: 171 2 -0.35 +Adsorbate-atom-charge: 172 0 -0.35 +Adsorbate-atom-charge: 172 1 0.7 +Adsorbate-atom-charge: 172 2 -0.35 +Adsorbate-atom-charge: 173 0 -0.35 +Adsorbate-atom-charge: 173 1 0.7 +Adsorbate-atom-charge: 173 2 -0.35 +Adsorbate-atom-charge: 174 0 -0.35 +Adsorbate-atom-charge: 174 1 0.7 +Adsorbate-atom-charge: 174 2 -0.35 +Adsorbate-atom-charge: 175 0 -0.35 +Adsorbate-atom-charge: 175 1 0.7 +Adsorbate-atom-charge: 175 2 -0.35 +Adsorbate-atom-charge: 176 0 -0.35 +Adsorbate-atom-charge: 176 1 0.7 +Adsorbate-atom-charge: 176 2 -0.35 +Adsorbate-atom-charge: 177 0 -0.35 +Adsorbate-atom-charge: 177 1 0.7 +Adsorbate-atom-charge: 177 2 -0.35 +Adsorbate-atom-charge: 178 0 -0.35 +Adsorbate-atom-charge: 178 1 0.7 +Adsorbate-atom-charge: 178 2 -0.35 +Adsorbate-atom-charge: 179 0 -0.35 +Adsorbate-atom-charge: 179 1 0.7 +Adsorbate-atom-charge: 179 2 -0.35 +Adsorbate-atom-charge: 180 0 -0.35 +Adsorbate-atom-charge: 180 1 0.7 +Adsorbate-atom-charge: 180 2 -0.35 +Adsorbate-atom-charge: 181 0 -0.35 +Adsorbate-atom-charge: 181 1 0.7 +Adsorbate-atom-charge: 181 2 -0.35 +Adsorbate-atom-charge: 182 0 -0.35 +Adsorbate-atom-charge: 182 1 0.7 +Adsorbate-atom-charge: 182 2 -0.35 +Adsorbate-atom-charge: 183 0 -0.35 +Adsorbate-atom-charge: 183 1 0.7 +Adsorbate-atom-charge: 183 2 -0.35 +Adsorbate-atom-charge: 184 0 -0.35 +Adsorbate-atom-charge: 184 1 0.7 +Adsorbate-atom-charge: 184 2 -0.35 +Adsorbate-atom-charge: 185 0 -0.35 +Adsorbate-atom-charge: 185 1 0.7 +Adsorbate-atom-charge: 185 2 -0.35 +Adsorbate-atom-charge: 186 0 -0.35 +Adsorbate-atom-charge: 186 1 0.7 +Adsorbate-atom-charge: 186 2 -0.35 +Adsorbate-atom-charge: 187 0 -0.35 +Adsorbate-atom-charge: 187 1 0.7 +Adsorbate-atom-charge: 187 2 -0.35 +Adsorbate-atom-charge: 188 0 -0.35 +Adsorbate-atom-charge: 188 1 0.7 +Adsorbate-atom-charge: 188 2 -0.35 +Adsorbate-atom-charge: 189 0 -0.35 +Adsorbate-atom-charge: 189 1 0.7 +Adsorbate-atom-charge: 189 2 -0.35 +Adsorbate-atom-charge: 190 0 -0.35 +Adsorbate-atom-charge: 190 1 0.7 +Adsorbate-atom-charge: 190 2 -0.35 +Adsorbate-atom-charge: 191 0 -0.35 +Adsorbate-atom-charge: 191 1 0.7 +Adsorbate-atom-charge: 191 2 -0.35 +Adsorbate-atom-charge: 192 0 -0.35 +Adsorbate-atom-charge: 192 1 0.7 +Adsorbate-atom-charge: 192 2 -0.35 +Adsorbate-atom-charge: 193 0 -0.35 +Adsorbate-atom-charge: 193 1 0.7 +Adsorbate-atom-charge: 193 2 -0.35 +Adsorbate-atom-charge: 194 0 -0.35 +Adsorbate-atom-charge: 194 1 0.7 +Adsorbate-atom-charge: 194 2 -0.35 +Adsorbate-atom-charge: 195 0 -0.35 +Adsorbate-atom-charge: 195 1 0.7 +Adsorbate-atom-charge: 195 2 -0.35 +Adsorbate-atom-charge: 196 0 -0.35 +Adsorbate-atom-charge: 196 1 0.7 +Adsorbate-atom-charge: 196 2 -0.35 +Adsorbate-atom-charge: 197 0 -0.35 +Adsorbate-atom-charge: 197 1 0.7 +Adsorbate-atom-charge: 197 2 -0.35 +Adsorbate-atom-charge: 198 0 -0.35 +Adsorbate-atom-charge: 198 1 0.7 +Adsorbate-atom-charge: 198 2 -0.35 +Adsorbate-atom-charge: 199 0 -0.35 +Adsorbate-atom-charge: 199 1 0.7 +Adsorbate-atom-charge: 199 2 -0.35 +Adsorbate-atom-charge: 200 0 -0.35 +Adsorbate-atom-charge: 200 1 0.7 +Adsorbate-atom-charge: 200 2 -0.35 +Adsorbate-atom-charge: 201 0 -0.35 +Adsorbate-atom-charge: 201 1 0.7 +Adsorbate-atom-charge: 201 2 -0.35 +Adsorbate-atom-charge: 202 0 -0.35 +Adsorbate-atom-charge: 202 1 0.7 +Adsorbate-atom-charge: 202 2 -0.35 +Adsorbate-atom-charge: 203 0 -0.35 +Adsorbate-atom-charge: 203 1 0.7 +Adsorbate-atom-charge: 203 2 -0.35 +Adsorbate-atom-charge: 204 0 -0.35 +Adsorbate-atom-charge: 204 1 0.7 +Adsorbate-atom-charge: 204 2 -0.35 +Adsorbate-atom-charge: 205 0 -0.35 +Adsorbate-atom-charge: 205 1 0.7 +Adsorbate-atom-charge: 205 2 -0.35 +Adsorbate-atom-charge: 206 0 -0.35 +Adsorbate-atom-charge: 206 1 0.7 +Adsorbate-atom-charge: 206 2 -0.35 +Adsorbate-atom-charge: 207 0 -0.35 +Adsorbate-atom-charge: 207 1 0.7 +Adsorbate-atom-charge: 207 2 -0.35 +Adsorbate-atom-charge: 208 0 -0.35 +Adsorbate-atom-charge: 208 1 0.7 +Adsorbate-atom-charge: 208 2 -0.35 +Adsorbate-atom-charge: 209 0 -0.35 +Adsorbate-atom-charge: 209 1 0.7 +Adsorbate-atom-charge: 209 2 -0.35 +Adsorbate-atom-charge: 210 0 -0.35 +Adsorbate-atom-charge: 210 1 0.7 +Adsorbate-atom-charge: 210 2 -0.35 +Adsorbate-atom-charge: 211 0 -0.35 +Adsorbate-atom-charge: 211 1 0.7 +Adsorbate-atom-charge: 211 2 -0.35 +Adsorbate-atom-charge: 212 0 -0.35 +Adsorbate-atom-charge: 212 1 0.7 +Adsorbate-atom-charge: 212 2 -0.35 +Adsorbate-atom-charge: 213 0 -0.35 +Adsorbate-atom-charge: 213 1 0.7 +Adsorbate-atom-charge: 213 2 -0.35 +Adsorbate-atom-charge: 214 0 -0.35 +Adsorbate-atom-charge: 214 1 0.7 +Adsorbate-atom-charge: 214 2 -0.35 +Adsorbate-atom-charge: 215 0 -0.35 +Adsorbate-atom-charge: 215 1 0.7 +Adsorbate-atom-charge: 215 2 -0.35 +Adsorbate-atom-charge: 216 0 -0.35 +Adsorbate-atom-charge: 216 1 0.7 +Adsorbate-atom-charge: 216 2 -0.35 +Adsorbate-atom-charge: 217 0 -0.35 +Adsorbate-atom-charge: 217 1 0.7 +Adsorbate-atom-charge: 217 2 -0.35 +Adsorbate-atom-charge: 218 0 -0.35 +Adsorbate-atom-charge: 218 1 0.7 +Adsorbate-atom-charge: 218 2 -0.35 +Adsorbate-atom-charge: 219 0 -0.35 +Adsorbate-atom-charge: 219 1 0.7 +Adsorbate-atom-charge: 219 2 -0.35 +Adsorbate-atom-charge: 220 0 -0.35 +Adsorbate-atom-charge: 220 1 0.7 +Adsorbate-atom-charge: 220 2 -0.35 +Adsorbate-atom-charge: 221 0 -0.35 +Adsorbate-atom-charge: 221 1 0.7 +Adsorbate-atom-charge: 221 2 -0.35 +Adsorbate-atom-charge: 222 0 -0.35 +Adsorbate-atom-charge: 222 1 0.7 +Adsorbate-atom-charge: 222 2 -0.35 +Adsorbate-atom-charge: 223 0 -0.35 +Adsorbate-atom-charge: 223 1 0.7 +Adsorbate-atom-charge: 223 2 -0.35 +Adsorbate-atom-charge: 224 0 -0.35 +Adsorbate-atom-charge: 224 1 0.7 +Adsorbate-atom-charge: 224 2 -0.35 +Adsorbate-atom-charge: 225 0 -0.35 +Adsorbate-atom-charge: 225 1 0.7 +Adsorbate-atom-charge: 225 2 -0.35 +Adsorbate-atom-charge: 226 0 -0.35 +Adsorbate-atom-charge: 226 1 0.7 +Adsorbate-atom-charge: 226 2 -0.35 +Adsorbate-atom-charge: 227 0 -0.35 +Adsorbate-atom-charge: 227 1 0.7 +Adsorbate-atom-charge: 227 2 -0.35 +Adsorbate-atom-charge: 228 0 -0.35 +Adsorbate-atom-charge: 228 1 0.7 +Adsorbate-atom-charge: 228 2 -0.35 +Adsorbate-atom-charge: 229 0 -0.35 +Adsorbate-atom-charge: 229 1 0.7 +Adsorbate-atom-charge: 229 2 -0.35 +Adsorbate-atom-charge: 230 0 -0.35 +Adsorbate-atom-charge: 230 1 0.7 +Adsorbate-atom-charge: 230 2 -0.35 +Adsorbate-atom-charge: 231 0 -0.35 +Adsorbate-atom-charge: 231 1 0.7 +Adsorbate-atom-charge: 231 2 -0.35 +Adsorbate-atom-charge: 232 0 -0.35 +Adsorbate-atom-charge: 232 1 0.7 +Adsorbate-atom-charge: 232 2 -0.35 +Adsorbate-atom-charge: 233 0 -0.35 +Adsorbate-atom-charge: 233 1 0.7 +Adsorbate-atom-charge: 233 2 -0.35 +Adsorbate-atom-charge: 234 0 -0.35 +Adsorbate-atom-charge: 234 1 0.7 +Adsorbate-atom-charge: 234 2 -0.35 +Adsorbate-atom-charge: 235 0 -0.35 +Adsorbate-atom-charge: 235 1 0.7 +Adsorbate-atom-charge: 235 2 -0.35 +Adsorbate-atom-charge: 236 0 -0.35 +Adsorbate-atom-charge: 236 1 0.7 +Adsorbate-atom-charge: 236 2 -0.35 +Adsorbate-atom-charge: 237 0 -0.35 +Adsorbate-atom-charge: 237 1 0.7 +Adsorbate-atom-charge: 237 2 -0.35 +Adsorbate-atom-charge: 238 0 -0.35 +Adsorbate-atom-charge: 238 1 0.7 +Adsorbate-atom-charge: 238 2 -0.35 +Adsorbate-atom-charge: 239 0 -0.35 +Adsorbate-atom-charge: 239 1 0.7 +Adsorbate-atom-charge: 239 2 -0.35 +Adsorbate-atom-charge: 240 0 -0.35 +Adsorbate-atom-charge: 240 1 0.7 +Adsorbate-atom-charge: 240 2 -0.35 +Adsorbate-atom-charge: 241 0 -0.35 +Adsorbate-atom-charge: 241 1 0.7 +Adsorbate-atom-charge: 241 2 -0.35 +Adsorbate-atom-charge: 242 0 -0.35 +Adsorbate-atom-charge: 242 1 0.7 +Adsorbate-atom-charge: 242 2 -0.35 +Adsorbate-atom-charge: 243 0 -0.35 +Adsorbate-atom-charge: 243 1 0.7 +Adsorbate-atom-charge: 243 2 -0.35 +Adsorbate-atom-charge: 244 0 -0.35 +Adsorbate-atom-charge: 244 1 0.7 +Adsorbate-atom-charge: 244 2 -0.35 +Adsorbate-atom-charge: 245 0 -0.35 +Adsorbate-atom-charge: 245 1 0.7 +Adsorbate-atom-charge: 245 2 -0.35 +Adsorbate-atom-charge: 246 0 -0.35 +Adsorbate-atom-charge: 246 1 0.7 +Adsorbate-atom-charge: 246 2 -0.35 +Adsorbate-atom-charge: 247 0 -0.35 +Adsorbate-atom-charge: 247 1 0.7 +Adsorbate-atom-charge: 247 2 -0.35 +Adsorbate-atom-charge: 248 0 -0.35 +Adsorbate-atom-charge: 248 1 0.7 +Adsorbate-atom-charge: 248 2 -0.35 +Adsorbate-atom-charge: 249 0 -0.35 +Adsorbate-atom-charge: 249 1 0.7 +Adsorbate-atom-charge: 249 2 -0.35 +Adsorbate-atom-charge: 250 0 -0.35 +Adsorbate-atom-charge: 250 1 0.7 +Adsorbate-atom-charge: 250 2 -0.35 +Adsorbate-atom-charge: 251 0 -0.35 +Adsorbate-atom-charge: 251 1 0.7 +Adsorbate-atom-charge: 251 2 -0.35 +Adsorbate-atom-charge: 252 0 -0.35 +Adsorbate-atom-charge: 252 1 0.7 +Adsorbate-atom-charge: 252 2 -0.35 +Adsorbate-atom-charge: 253 0 -0.35 +Adsorbate-atom-charge: 253 1 0.7 +Adsorbate-atom-charge: 253 2 -0.35 +Adsorbate-atom-charge: 254 0 -0.35 +Adsorbate-atom-charge: 254 1 0.7 +Adsorbate-atom-charge: 254 2 -0.35 +Adsorbate-atom-charge: 255 0 -0.35 +Adsorbate-atom-charge: 255 1 0.7 +Adsorbate-atom-charge: 255 2 -0.35 +Adsorbate-atom-charge: 256 0 -0.35 +Adsorbate-atom-charge: 256 1 0.7 +Adsorbate-atom-charge: 256 2 -0.35 +Adsorbate-atom-charge: 257 0 -0.35 +Adsorbate-atom-charge: 257 1 0.7 +Adsorbate-atom-charge: 257 2 -0.35 +Adsorbate-atom-charge: 258 0 -0.35 +Adsorbate-atom-charge: 258 1 0.7 +Adsorbate-atom-charge: 258 2 -0.35 +Adsorbate-atom-charge: 259 0 -0.35 +Adsorbate-atom-charge: 259 1 0.7 +Adsorbate-atom-charge: 259 2 -0.35 +Adsorbate-atom-charge: 260 0 -0.35 +Adsorbate-atom-charge: 260 1 0.7 +Adsorbate-atom-charge: 260 2 -0.35 +Adsorbate-atom-charge: 261 0 -0.35 +Adsorbate-atom-charge: 261 1 0.7 +Adsorbate-atom-charge: 261 2 -0.35 +Adsorbate-atom-charge: 262 0 -0.35 +Adsorbate-atom-charge: 262 1 0.7 +Adsorbate-atom-charge: 262 2 -0.35 +Adsorbate-atom-charge: 263 0 -0.35 +Adsorbate-atom-charge: 263 1 0.7 +Adsorbate-atom-charge: 263 2 -0.35 +Adsorbate-atom-charge: 264 0 -0.35 +Adsorbate-atom-charge: 264 1 0.7 +Adsorbate-atom-charge: 264 2 -0.35 +Adsorbate-atom-charge: 265 0 -0.35 +Adsorbate-atom-charge: 265 1 0.7 +Adsorbate-atom-charge: 265 2 -0.35 +Adsorbate-atom-charge: 266 0 -0.35 +Adsorbate-atom-charge: 266 1 0.7 +Adsorbate-atom-charge: 266 2 -0.35 +Adsorbate-atom-charge: 267 0 -0.35 +Adsorbate-atom-charge: 267 1 0.7 +Adsorbate-atom-charge: 267 2 -0.35 +Adsorbate-atom-charge: 268 0 -0.35 +Adsorbate-atom-charge: 268 1 0.7 +Adsorbate-atom-charge: 268 2 -0.35 +Adsorbate-atom-charge: 269 0 -0.35 +Adsorbate-atom-charge: 269 1 0.7 +Adsorbate-atom-charge: 269 2 -0.35 +Adsorbate-atom-charge: 270 0 -0.35 +Adsorbate-atom-charge: 270 1 0.7 +Adsorbate-atom-charge: 270 2 -0.35 +Adsorbate-atom-charge: 271 0 -0.35 +Adsorbate-atom-charge: 271 1 0.7 +Adsorbate-atom-charge: 271 2 -0.35 +Adsorbate-atom-charge: 272 0 -0.35 +Adsorbate-atom-charge: 272 1 0.7 +Adsorbate-atom-charge: 272 2 -0.35 +Adsorbate-atom-charge: 273 0 -0.35 +Adsorbate-atom-charge: 273 1 0.7 +Adsorbate-atom-charge: 273 2 -0.35 +Adsorbate-atom-charge: 274 0 -0.35 +Adsorbate-atom-charge: 274 1 0.7 +Adsorbate-atom-charge: 274 2 -0.35 +Adsorbate-atom-charge: 275 0 -0.35 +Adsorbate-atom-charge: 275 1 0.7 +Adsorbate-atom-charge: 275 2 -0.35 +Adsorbate-atom-charge: 276 0 -0.35 +Adsorbate-atom-charge: 276 1 0.7 +Adsorbate-atom-charge: 276 2 -0.35 +Adsorbate-atom-charge: 277 0 -0.35 +Adsorbate-atom-charge: 277 1 0.7 +Adsorbate-atom-charge: 277 2 -0.35 +Adsorbate-atom-charge: 278 0 -0.35 +Adsorbate-atom-charge: 278 1 0.7 +Adsorbate-atom-charge: 278 2 -0.35 +Adsorbate-atom-charge: 279 0 -0.35 +Adsorbate-atom-charge: 279 1 0.7 +Adsorbate-atom-charge: 279 2 -0.35 +Adsorbate-atom-charge: 280 0 -0.35 +Adsorbate-atom-charge: 280 1 0.7 +Adsorbate-atom-charge: 280 2 -0.35 +Adsorbate-atom-charge: 281 0 -0.35 +Adsorbate-atom-charge: 281 1 0.7 +Adsorbate-atom-charge: 281 2 -0.35 +Adsorbate-atom-charge: 282 0 -0.35 +Adsorbate-atom-charge: 282 1 0.7 +Adsorbate-atom-charge: 282 2 -0.35 +Adsorbate-atom-charge: 283 0 -0.35 +Adsorbate-atom-charge: 283 1 0.7 +Adsorbate-atom-charge: 283 2 -0.35 +Adsorbate-atom-charge: 284 0 -0.35 +Adsorbate-atom-charge: 284 1 0.7 +Adsorbate-atom-charge: 284 2 -0.35 +Adsorbate-atom-charge: 285 0 -0.35 +Adsorbate-atom-charge: 285 1 0.7 +Adsorbate-atom-charge: 285 2 -0.35 +Adsorbate-atom-charge: 286 0 -0.35 +Adsorbate-atom-charge: 286 1 0.7 +Adsorbate-atom-charge: 286 2 -0.35 +Adsorbate-atom-charge: 287 0 -0.35 +Adsorbate-atom-charge: 287 1 0.7 +Adsorbate-atom-charge: 287 2 -0.35 +Adsorbate-atom-charge: 288 0 -0.35 +Adsorbate-atom-charge: 288 1 0.7 +Adsorbate-atom-charge: 288 2 -0.35 +Adsorbate-atom-charge: 289 0 -0.35 +Adsorbate-atom-charge: 289 1 0.7 +Adsorbate-atom-charge: 289 2 -0.35 +Adsorbate-atom-charge: 290 0 -0.35 +Adsorbate-atom-charge: 290 1 0.7 +Adsorbate-atom-charge: 290 2 -0.35 +Adsorbate-atom-charge: 291 0 -0.35 +Adsorbate-atom-charge: 291 1 0.7 +Adsorbate-atom-charge: 291 2 -0.35 +Adsorbate-atom-charge: 292 0 -0.35 +Adsorbate-atom-charge: 292 1 0.7 +Adsorbate-atom-charge: 292 2 -0.35 +Adsorbate-atom-charge: 293 0 -0.35 +Adsorbate-atom-charge: 293 1 0.7 +Adsorbate-atom-charge: 293 2 -0.35 +Adsorbate-atom-charge: 294 0 -0.35 +Adsorbate-atom-charge: 294 1 0.7 +Adsorbate-atom-charge: 294 2 -0.35 +Adsorbate-atom-charge: 295 0 -0.35 +Adsorbate-atom-charge: 295 1 0.7 +Adsorbate-atom-charge: 295 2 -0.35 +Adsorbate-atom-charge: 296 0 -0.35 +Adsorbate-atom-charge: 296 1 0.7 +Adsorbate-atom-charge: 296 2 -0.35 +Adsorbate-atom-charge: 297 0 -0.35 +Adsorbate-atom-charge: 297 1 0.7 +Adsorbate-atom-charge: 297 2 -0.35 +Adsorbate-atom-charge: 298 0 -0.35 +Adsorbate-atom-charge: 298 1 0.7 +Adsorbate-atom-charge: 298 2 -0.35 +Adsorbate-atom-charge: 299 0 -0.35 +Adsorbate-atom-charge: 299 1 0.7 +Adsorbate-atom-charge: 299 2 -0.35 +Adsorbate-atom-charge: 300 0 -0.35 +Adsorbate-atom-charge: 300 1 0.7 +Adsorbate-atom-charge: 300 2 -0.35 +Adsorbate-atom-charge: 301 0 -0.35 +Adsorbate-atom-charge: 301 1 0.7 +Adsorbate-atom-charge: 301 2 -0.35 +Adsorbate-atom-charge: 302 0 -0.35 +Adsorbate-atom-charge: 302 1 0.7 +Adsorbate-atom-charge: 302 2 -0.35 +Adsorbate-atom-charge: 303 0 -0.35 +Adsorbate-atom-charge: 303 1 0.7 +Adsorbate-atom-charge: 303 2 -0.35 +Adsorbate-atom-charge: 304 0 -0.35 +Adsorbate-atom-charge: 304 1 0.7 +Adsorbate-atom-charge: 304 2 -0.35 +Adsorbate-atom-charge: 305 0 -0.35 +Adsorbate-atom-charge: 305 1 0.7 +Adsorbate-atom-charge: 305 2 -0.35 +Adsorbate-atom-charge: 306 0 -0.35 +Adsorbate-atom-charge: 306 1 0.7 +Adsorbate-atom-charge: 306 2 -0.35 +Adsorbate-atom-charge: 307 0 -0.35 +Adsorbate-atom-charge: 307 1 0.7 +Adsorbate-atom-charge: 307 2 -0.35 +Adsorbate-atom-charge: 308 0 -0.35 +Adsorbate-atom-charge: 308 1 0.7 +Adsorbate-atom-charge: 308 2 -0.35 +Adsorbate-atom-charge: 309 0 -0.35 +Adsorbate-atom-charge: 309 1 0.7 +Adsorbate-atom-charge: 309 2 -0.35 +Adsorbate-atom-charge: 310 0 -0.35 +Adsorbate-atom-charge: 310 1 0.7 +Adsorbate-atom-charge: 310 2 -0.35 +Adsorbate-atom-charge: 311 0 -0.35 +Adsorbate-atom-charge: 311 1 0.7 +Adsorbate-atom-charge: 311 2 -0.35 +Adsorbate-atom-charge: 312 0 -0.35 +Adsorbate-atom-charge: 312 1 0.7 +Adsorbate-atom-charge: 312 2 -0.35 +Adsorbate-atom-charge: 313 0 -0.35 +Adsorbate-atom-charge: 313 1 0.7 +Adsorbate-atom-charge: 313 2 -0.35 +Adsorbate-atom-charge: 314 0 -0.35 +Adsorbate-atom-charge: 314 1 0.7 +Adsorbate-atom-charge: 314 2 -0.35 +Adsorbate-atom-charge: 315 0 -0.35 +Adsorbate-atom-charge: 315 1 0.7 +Adsorbate-atom-charge: 315 2 -0.35 +Adsorbate-atom-charge: 316 0 -0.35 +Adsorbate-atom-charge: 316 1 0.7 +Adsorbate-atom-charge: 316 2 -0.35 +Adsorbate-atom-charge: 317 0 -0.35 +Adsorbate-atom-charge: 317 1 0.7 +Adsorbate-atom-charge: 317 2 -0.35 +Adsorbate-atom-charge: 318 0 -0.35 +Adsorbate-atom-charge: 318 1 0.7 +Adsorbate-atom-charge: 318 2 -0.35 +Adsorbate-atom-charge: 319 0 -0.35 +Adsorbate-atom-charge: 319 1 0.7 +Adsorbate-atom-charge: 319 2 -0.35 +Adsorbate-atom-charge: 320 0 -0.35 +Adsorbate-atom-charge: 320 1 0.7 +Adsorbate-atom-charge: 320 2 -0.35 +Adsorbate-atom-charge: 321 0 -0.35 +Adsorbate-atom-charge: 321 1 0.7 +Adsorbate-atom-charge: 321 2 -0.35 +Adsorbate-atom-charge: 322 0 -0.35 +Adsorbate-atom-charge: 322 1 0.7 +Adsorbate-atom-charge: 322 2 -0.35 +Adsorbate-atom-charge: 323 0 -0.35 +Adsorbate-atom-charge: 323 1 0.7 +Adsorbate-atom-charge: 323 2 -0.35 +Adsorbate-atom-charge: 324 0 -0.35 +Adsorbate-atom-charge: 324 1 0.7 +Adsorbate-atom-charge: 324 2 -0.35 +Adsorbate-atom-charge: 325 0 -0.35 +Adsorbate-atom-charge: 325 1 0.7 +Adsorbate-atom-charge: 325 2 -0.35 +Adsorbate-atom-charge: 326 0 -0.35 +Adsorbate-atom-charge: 326 1 0.7 +Adsorbate-atom-charge: 326 2 -0.35 +Adsorbate-atom-charge: 327 0 -0.35 +Adsorbate-atom-charge: 327 1 0.7 +Adsorbate-atom-charge: 327 2 -0.35 +Adsorbate-atom-charge: 328 0 -0.35 +Adsorbate-atom-charge: 328 1 0.7 +Adsorbate-atom-charge: 328 2 -0.35 +Adsorbate-atom-charge: 329 0 -0.35 +Adsorbate-atom-charge: 329 1 0.7 +Adsorbate-atom-charge: 329 2 -0.35 +Adsorbate-atom-charge: 330 0 -0.35 +Adsorbate-atom-charge: 330 1 0.7 +Adsorbate-atom-charge: 330 2 -0.35 +Adsorbate-atom-charge: 331 0 -0.35 +Adsorbate-atom-charge: 331 1 0.7 +Adsorbate-atom-charge: 331 2 -0.35 +Adsorbate-atom-charge: 332 0 -0.35 +Adsorbate-atom-charge: 332 1 0.7 +Adsorbate-atom-charge: 332 2 -0.35 +Adsorbate-atom-charge: 333 0 -0.35 +Adsorbate-atom-charge: 333 1 0.7 +Adsorbate-atom-charge: 333 2 -0.35 +Adsorbate-atom-charge: 334 0 -0.35 +Adsorbate-atom-charge: 334 1 0.7 +Adsorbate-atom-charge: 334 2 -0.35 +Adsorbate-atom-charge: 335 0 -0.35 +Adsorbate-atom-charge: 335 1 0.7 +Adsorbate-atom-charge: 335 2 -0.35 +Adsorbate-atom-charge: 336 0 -0.35 +Adsorbate-atom-charge: 336 1 0.7 +Adsorbate-atom-charge: 336 2 -0.35 +Adsorbate-atom-charge: 337 0 -0.35 +Adsorbate-atom-charge: 337 1 0.7 +Adsorbate-atom-charge: 337 2 -0.35 +Adsorbate-atom-charge: 338 0 -0.35 +Adsorbate-atom-charge: 338 1 0.7 +Adsorbate-atom-charge: 338 2 -0.35 +Adsorbate-atom-charge: 339 0 -0.35 +Adsorbate-atom-charge: 339 1 0.7 +Adsorbate-atom-charge: 339 2 -0.35 +Adsorbate-atom-charge: 340 0 -0.35 +Adsorbate-atom-charge: 340 1 0.7 +Adsorbate-atom-charge: 340 2 -0.35 +Adsorbate-atom-charge: 341 0 -0.35 +Adsorbate-atom-charge: 341 1 0.7 +Adsorbate-atom-charge: 341 2 -0.35 +Adsorbate-atom-charge: 342 0 -0.35 +Adsorbate-atom-charge: 342 1 0.7 +Adsorbate-atom-charge: 342 2 -0.35 +Adsorbate-atom-charge: 343 0 -0.35 +Adsorbate-atom-charge: 343 1 0.7 +Adsorbate-atom-charge: 343 2 -0.35 +Adsorbate-atom-charge: 344 0 -0.35 +Adsorbate-atom-charge: 344 1 0.7 +Adsorbate-atom-charge: 344 2 -0.35 +Adsorbate-atom-charge: 345 0 -0.35 +Adsorbate-atom-charge: 345 1 0.7 +Adsorbate-atom-charge: 345 2 -0.35 +Adsorbate-atom-charge: 346 0 -0.35 +Adsorbate-atom-charge: 346 1 0.7 +Adsorbate-atom-charge: 346 2 -0.35 +Adsorbate-atom-charge: 347 0 -0.35 +Adsorbate-atom-charge: 347 1 0.7 +Adsorbate-atom-charge: 347 2 -0.35 +Adsorbate-atom-charge: 348 0 -0.35 +Adsorbate-atom-charge: 348 1 0.7 +Adsorbate-atom-charge: 348 2 -0.35 +Adsorbate-atom-charge: 349 0 -0.35 +Adsorbate-atom-charge: 349 1 0.7 +Adsorbate-atom-charge: 349 2 -0.35 +Adsorbate-atom-charge: 350 0 -0.35 +Adsorbate-atom-charge: 350 1 0.7 +Adsorbate-atom-charge: 350 2 -0.35 +Adsorbate-atom-charge: 351 0 -0.35 +Adsorbate-atom-charge: 351 1 0.7 +Adsorbate-atom-charge: 351 2 -0.35 +Adsorbate-atom-charge: 352 0 -0.35 +Adsorbate-atom-charge: 352 1 0.7 +Adsorbate-atom-charge: 352 2 -0.35 +Adsorbate-atom-charge: 353 0 -0.35 +Adsorbate-atom-charge: 353 1 0.7 +Adsorbate-atom-charge: 353 2 -0.35 +Adsorbate-atom-charge: 354 0 -0.35 +Adsorbate-atom-charge: 354 1 0.7 +Adsorbate-atom-charge: 354 2 -0.35 +Adsorbate-atom-charge: 355 0 -0.35 +Adsorbate-atom-charge: 355 1 0.7 +Adsorbate-atom-charge: 355 2 -0.35 +Adsorbate-atom-charge: 356 0 -0.35 +Adsorbate-atom-charge: 356 1 0.7 +Adsorbate-atom-charge: 356 2 -0.35 +Adsorbate-atom-charge: 357 0 -0.35 +Adsorbate-atom-charge: 357 1 0.7 +Adsorbate-atom-charge: 357 2 -0.35 +Adsorbate-atom-charge: 358 0 -0.35 +Adsorbate-atom-charge: 358 1 0.7 +Adsorbate-atom-charge: 358 2 -0.35 +Adsorbate-atom-charge: 359 0 -0.35 +Adsorbate-atom-charge: 359 1 0.7 +Adsorbate-atom-charge: 359 2 -0.35 +Adsorbate-atom-charge: 360 0 -0.35 +Adsorbate-atom-charge: 360 1 0.7 +Adsorbate-atom-charge: 360 2 -0.35 +Adsorbate-atom-charge: 361 0 -0.35 +Adsorbate-atom-charge: 361 1 0.7 +Adsorbate-atom-charge: 361 2 -0.35 +Adsorbate-atom-charge: 362 0 -0.35 +Adsorbate-atom-charge: 362 1 0.7 +Adsorbate-atom-charge: 362 2 -0.35 +Adsorbate-atom-charge: 363 0 -0.35 +Adsorbate-atom-charge: 363 1 0.7 +Adsorbate-atom-charge: 363 2 -0.35 +Adsorbate-atom-charge: 364 0 -0.35 +Adsorbate-atom-charge: 364 1 0.7 +Adsorbate-atom-charge: 364 2 -0.35 +Adsorbate-atom-charge: 365 0 -0.35 +Adsorbate-atom-charge: 365 1 0.7 +Adsorbate-atom-charge: 365 2 -0.35 +Adsorbate-atom-charge: 366 0 -0.35 +Adsorbate-atom-charge: 366 1 0.7 +Adsorbate-atom-charge: 366 2 -0.35 +Adsorbate-atom-charge: 367 0 -0.35 +Adsorbate-atom-charge: 367 1 0.7 +Adsorbate-atom-charge: 367 2 -0.35 +Adsorbate-atom-charge: 368 0 -0.35 +Adsorbate-atom-charge: 368 1 0.7 +Adsorbate-atom-charge: 368 2 -0.35 +Adsorbate-atom-charge: 369 0 -0.35 +Adsorbate-atom-charge: 369 1 0.7 +Adsorbate-atom-charge: 369 2 -0.35 +Adsorbate-atom-charge: 370 0 -0.35 +Adsorbate-atom-charge: 370 1 0.7 +Adsorbate-atom-charge: 370 2 -0.35 +Adsorbate-atom-charge: 371 0 -0.35 +Adsorbate-atom-charge: 371 1 0.7 +Adsorbate-atom-charge: 371 2 -0.35 +Adsorbate-atom-charge: 372 0 -0.35 +Adsorbate-atom-charge: 372 1 0.7 +Adsorbate-atom-charge: 372 2 -0.35 +Adsorbate-atom-charge: 373 0 -0.35 +Adsorbate-atom-charge: 373 1 0.7 +Adsorbate-atom-charge: 373 2 -0.35 +Adsorbate-atom-charge: 374 0 -0.35 +Adsorbate-atom-charge: 374 1 0.7 +Adsorbate-atom-charge: 374 2 -0.35 +Adsorbate-atom-charge: 375 0 -0.35 +Adsorbate-atom-charge: 375 1 0.7 +Adsorbate-atom-charge: 375 2 -0.35 +Adsorbate-atom-charge: 376 0 -0.35 +Adsorbate-atom-charge: 376 1 0.7 +Adsorbate-atom-charge: 376 2 -0.35 +Adsorbate-atom-charge: 377 0 -0.35 +Adsorbate-atom-charge: 377 1 0.7 +Adsorbate-atom-charge: 377 2 -0.35 +Adsorbate-atom-charge: 378 0 -0.35 +Adsorbate-atom-charge: 378 1 0.7 +Adsorbate-atom-charge: 378 2 -0.35 +Adsorbate-atom-charge: 379 0 -0.35 +Adsorbate-atom-charge: 379 1 0.7 +Adsorbate-atom-charge: 379 2 -0.35 +Adsorbate-atom-charge: 380 0 -0.35 +Adsorbate-atom-charge: 380 1 0.7 +Adsorbate-atom-charge: 380 2 -0.35 +Adsorbate-atom-charge: 381 0 -0.35 +Adsorbate-atom-charge: 381 1 0.7 +Adsorbate-atom-charge: 381 2 -0.35 +Adsorbate-atom-charge: 382 0 -0.35 +Adsorbate-atom-charge: 382 1 0.7 +Adsorbate-atom-charge: 382 2 -0.35 +Adsorbate-atom-charge: 383 0 -0.35 +Adsorbate-atom-charge: 383 1 0.7 +Adsorbate-atom-charge: 383 2 -0.35 +Adsorbate-atom-charge: 384 0 -0.35 +Adsorbate-atom-charge: 384 1 0.7 +Adsorbate-atom-charge: 384 2 -0.35 +Adsorbate-atom-charge: 385 0 -0.35 +Adsorbate-atom-charge: 385 1 0.7 +Adsorbate-atom-charge: 385 2 -0.35 +Adsorbate-atom-charge: 386 0 -0.35 +Adsorbate-atom-charge: 386 1 0.7 +Adsorbate-atom-charge: 386 2 -0.35 +Adsorbate-atom-charge: 387 0 -0.35 +Adsorbate-atom-charge: 387 1 0.7 +Adsorbate-atom-charge: 387 2 -0.35 +Adsorbate-atom-charge: 388 0 -0.35 +Adsorbate-atom-charge: 388 1 0.7 +Adsorbate-atom-charge: 388 2 -0.35 +Adsorbate-atom-charge: 389 0 -0.35 +Adsorbate-atom-charge: 389 1 0.7 +Adsorbate-atom-charge: 389 2 -0.35 +Adsorbate-atom-charge: 390 0 -0.35 +Adsorbate-atom-charge: 390 1 0.7 +Adsorbate-atom-charge: 390 2 -0.35 +Adsorbate-atom-charge: 391 0 -0.35 +Adsorbate-atom-charge: 391 1 0.7 +Adsorbate-atom-charge: 391 2 -0.35 +Adsorbate-atom-charge: 392 0 -0.35 +Adsorbate-atom-charge: 392 1 0.7 +Adsorbate-atom-charge: 392 2 -0.35 +Adsorbate-atom-charge: 393 0 -0.35 +Adsorbate-atom-charge: 393 1 0.7 +Adsorbate-atom-charge: 393 2 -0.35 +Adsorbate-atom-charge: 394 0 -0.35 +Adsorbate-atom-charge: 394 1 0.7 +Adsorbate-atom-charge: 394 2 -0.35 +Adsorbate-atom-charge: 395 0 -0.35 +Adsorbate-atom-charge: 395 1 0.7 +Adsorbate-atom-charge: 395 2 -0.35 +Adsorbate-atom-charge: 396 0 -0.35 +Adsorbate-atom-charge: 396 1 0.7 +Adsorbate-atom-charge: 396 2 -0.35 +Adsorbate-atom-charge: 397 0 -0.35 +Adsorbate-atom-charge: 397 1 0.7 +Adsorbate-atom-charge: 397 2 -0.35 +Adsorbate-atom-charge: 398 0 -0.35 +Adsorbate-atom-charge: 398 1 0.7 +Adsorbate-atom-charge: 398 2 -0.35 +Adsorbate-atom-charge: 399 0 -0.35 +Adsorbate-atom-charge: 399 1 0.7 +Adsorbate-atom-charge: 399 2 -0.35 +Adsorbate-atom-charge: 400 0 -0.35 +Adsorbate-atom-charge: 400 1 0.7 +Adsorbate-atom-charge: 400 2 -0.35 +Adsorbate-atom-charge: 401 0 -0.35 +Adsorbate-atom-charge: 401 1 0.7 +Adsorbate-atom-charge: 401 2 -0.35 +Adsorbate-atom-charge: 402 0 -0.35 +Adsorbate-atom-charge: 402 1 0.7 +Adsorbate-atom-charge: 402 2 -0.35 +Adsorbate-atom-charge: 403 0 -0.35 +Adsorbate-atom-charge: 403 1 0.7 +Adsorbate-atom-charge: 403 2 -0.35 +Adsorbate-atom-charge: 404 0 -0.35 +Adsorbate-atom-charge: 404 1 0.7 +Adsorbate-atom-charge: 404 2 -0.35 +Adsorbate-atom-charge: 405 0 -0.35 +Adsorbate-atom-charge: 405 1 0.7 +Adsorbate-atom-charge: 405 2 -0.35 +Adsorbate-atom-charge: 406 0 -0.35 +Adsorbate-atom-charge: 406 1 0.7 +Adsorbate-atom-charge: 406 2 -0.35 +Adsorbate-atom-charge: 407 0 -0.35 +Adsorbate-atom-charge: 407 1 0.7 +Adsorbate-atom-charge: 407 2 -0.35 +Adsorbate-atom-charge: 408 0 -0.35 +Adsorbate-atom-charge: 408 1 0.7 +Adsorbate-atom-charge: 408 2 -0.35 +Adsorbate-atom-charge: 409 0 -0.35 +Adsorbate-atom-charge: 409 1 0.7 +Adsorbate-atom-charge: 409 2 -0.35 +Adsorbate-atom-charge: 410 0 -0.35 +Adsorbate-atom-charge: 410 1 0.7 +Adsorbate-atom-charge: 410 2 -0.35 +Adsorbate-atom-charge: 411 0 -0.35 +Adsorbate-atom-charge: 411 1 0.7 +Adsorbate-atom-charge: 411 2 -0.35 +Adsorbate-atom-charge: 412 0 -0.35 +Adsorbate-atom-charge: 412 1 0.7 +Adsorbate-atom-charge: 412 2 -0.35 +Adsorbate-atom-charge: 413 0 -0.35 +Adsorbate-atom-charge: 413 1 0.7 +Adsorbate-atom-charge: 413 2 -0.35 +Adsorbate-atom-charge: 414 0 -0.35 +Adsorbate-atom-charge: 414 1 0.7 +Adsorbate-atom-charge: 414 2 -0.35 +Adsorbate-atom-charge: 415 0 -0.35 +Adsorbate-atom-charge: 415 1 0.7 +Adsorbate-atom-charge: 415 2 -0.35 +Adsorbate-atom-charge: 416 0 -0.35 +Adsorbate-atom-charge: 416 1 0.7 +Adsorbate-atom-charge: 416 2 -0.35 +Adsorbate-atom-charge: 417 0 -0.35 +Adsorbate-atom-charge: 417 1 0.7 +Adsorbate-atom-charge: 417 2 -0.35 +Adsorbate-atom-charge: 418 0 -0.35 +Adsorbate-atom-charge: 418 1 0.7 +Adsorbate-atom-charge: 418 2 -0.35 +Adsorbate-atom-charge: 419 0 -0.35 +Adsorbate-atom-charge: 419 1 0.7 +Adsorbate-atom-charge: 419 2 -0.35 +Adsorbate-atom-charge: 420 0 -0.35 +Adsorbate-atom-charge: 420 1 0.7 +Adsorbate-atom-charge: 420 2 -0.35 +Adsorbate-atom-charge: 421 0 -0.35 +Adsorbate-atom-charge: 421 1 0.7 +Adsorbate-atom-charge: 421 2 -0.35 +Adsorbate-atom-charge: 422 0 -0.35 +Adsorbate-atom-charge: 422 1 0.7 +Adsorbate-atom-charge: 422 2 -0.35 +Adsorbate-atom-charge: 423 0 -0.35 +Adsorbate-atom-charge: 423 1 0.7 +Adsorbate-atom-charge: 423 2 -0.35 +Adsorbate-atom-charge: 424 0 -0.35 +Adsorbate-atom-charge: 424 1 0.7 +Adsorbate-atom-charge: 424 2 -0.35 +Adsorbate-atom-charge: 425 0 -0.35 +Adsorbate-atom-charge: 425 1 0.7 +Adsorbate-atom-charge: 425 2 -0.35 +Adsorbate-atom-charge: 426 0 -0.35 +Adsorbate-atom-charge: 426 1 0.7 +Adsorbate-atom-charge: 426 2 -0.35 +Adsorbate-atom-charge: 427 0 -0.35 +Adsorbate-atom-charge: 427 1 0.7 +Adsorbate-atom-charge: 427 2 -0.35 +Adsorbate-atom-charge: 428 0 -0.35 +Adsorbate-atom-charge: 428 1 0.7 +Adsorbate-atom-charge: 428 2 -0.35 +Adsorbate-atom-charge: 429 0 -0.35 +Adsorbate-atom-charge: 429 1 0.7 +Adsorbate-atom-charge: 429 2 -0.35 +Adsorbate-atom-charge: 430 0 -0.35 +Adsorbate-atom-charge: 430 1 0.7 +Adsorbate-atom-charge: 430 2 -0.35 +Adsorbate-atom-charge: 431 0 -0.35 +Adsorbate-atom-charge: 431 1 0.7 +Adsorbate-atom-charge: 431 2 -0.35 +Adsorbate-atom-charge: 432 0 -0.35 +Adsorbate-atom-charge: 432 1 0.7 +Adsorbate-atom-charge: 432 2 -0.35 +Adsorbate-atom-charge: 433 0 -0.35 +Adsorbate-atom-charge: 433 1 0.7 +Adsorbate-atom-charge: 433 2 -0.35 +Adsorbate-atom-charge: 434 0 -0.35 +Adsorbate-atom-charge: 434 1 0.7 +Adsorbate-atom-charge: 434 2 -0.35 +Adsorbate-atom-charge: 435 0 -0.35 +Adsorbate-atom-charge: 435 1 0.7 +Adsorbate-atom-charge: 435 2 -0.35 +Adsorbate-atom-charge: 436 0 -0.35 +Adsorbate-atom-charge: 436 1 0.7 +Adsorbate-atom-charge: 436 2 -0.35 +Adsorbate-atom-charge: 437 0 -0.35 +Adsorbate-atom-charge: 437 1 0.7 +Adsorbate-atom-charge: 437 2 -0.35 +Adsorbate-atom-charge: 438 0 -0.35 +Adsorbate-atom-charge: 438 1 0.7 +Adsorbate-atom-charge: 438 2 -0.35 +Adsorbate-atom-charge: 439 0 -0.35 +Adsorbate-atom-charge: 439 1 0.7 +Adsorbate-atom-charge: 439 2 -0.35 +Adsorbate-atom-charge: 440 0 -0.35 +Adsorbate-atom-charge: 440 1 0.7 +Adsorbate-atom-charge: 440 2 -0.35 +Adsorbate-atom-charge: 441 0 -0.35 +Adsorbate-atom-charge: 441 1 0.7 +Adsorbate-atom-charge: 441 2 -0.35 +Adsorbate-atom-charge: 442 0 -0.35 +Adsorbate-atom-charge: 442 1 0.7 +Adsorbate-atom-charge: 442 2 -0.35 +Adsorbate-atom-charge: 443 0 -0.35 +Adsorbate-atom-charge: 443 1 0.7 +Adsorbate-atom-charge: 443 2 -0.35 +Adsorbate-atom-charge: 444 0 -0.35 +Adsorbate-atom-charge: 444 1 0.7 +Adsorbate-atom-charge: 444 2 -0.35 +Adsorbate-atom-charge: 445 0 -0.35 +Adsorbate-atom-charge: 445 1 0.7 +Adsorbate-atom-charge: 445 2 -0.35 +Adsorbate-atom-charge: 446 0 -0.35 +Adsorbate-atom-charge: 446 1 0.7 +Adsorbate-atom-charge: 446 2 -0.35 +Adsorbate-atom-charge: 447 0 -0.35 +Adsorbate-atom-charge: 447 1 0.7 +Adsorbate-atom-charge: 447 2 -0.35 +Adsorbate-atom-charge: 448 0 -0.35 +Adsorbate-atom-charge: 448 1 0.7 +Adsorbate-atom-charge: 448 2 -0.35 +Adsorbate-atom-charge: 449 0 -0.35 +Adsorbate-atom-charge: 449 1 0.7 +Adsorbate-atom-charge: 449 2 -0.35 +Adsorbate-atom-charge: 450 0 -0.35 +Adsorbate-atom-charge: 450 1 0.7 +Adsorbate-atom-charge: 450 2 -0.35 +Adsorbate-atom-charge: 451 0 -0.35 +Adsorbate-atom-charge: 451 1 0.7 +Adsorbate-atom-charge: 451 2 -0.35 +Adsorbate-atom-charge: 452 0 -0.35 +Adsorbate-atom-charge: 452 1 0.7 +Adsorbate-atom-charge: 452 2 -0.35 +Adsorbate-atom-charge: 453 0 -0.35 +Adsorbate-atom-charge: 453 1 0.7 +Adsorbate-atom-charge: 453 2 -0.35 +Adsorbate-atom-charge: 454 0 -0.35 +Adsorbate-atom-charge: 454 1 0.7 +Adsorbate-atom-charge: 454 2 -0.35 +Adsorbate-atom-charge: 455 0 -0.35 +Adsorbate-atom-charge: 455 1 0.7 +Adsorbate-atom-charge: 455 2 -0.35 +Adsorbate-atom-charge: 456 0 -0.35 +Adsorbate-atom-charge: 456 1 0.7 +Adsorbate-atom-charge: 456 2 -0.35 +Adsorbate-atom-charge: 457 0 -0.35 +Adsorbate-atom-charge: 457 1 0.7 +Adsorbate-atom-charge: 457 2 -0.35 +Adsorbate-atom-charge: 458 0 -0.35 +Adsorbate-atom-charge: 458 1 0.7 +Adsorbate-atom-charge: 458 2 -0.35 +Adsorbate-atom-charge: 459 0 -0.35 +Adsorbate-atom-charge: 459 1 0.7 +Adsorbate-atom-charge: 459 2 -0.35 +Adsorbate-atom-charge: 460 0 -0.35 +Adsorbate-atom-charge: 460 1 0.7 +Adsorbate-atom-charge: 460 2 -0.35 +Adsorbate-atom-charge: 461 0 -0.35 +Adsorbate-atom-charge: 461 1 0.7 +Adsorbate-atom-charge: 461 2 -0.35 +Adsorbate-atom-charge: 462 0 -0.35 +Adsorbate-atom-charge: 462 1 0.7 +Adsorbate-atom-charge: 462 2 -0.35 +Adsorbate-atom-charge: 463 0 -0.35 +Adsorbate-atom-charge: 463 1 0.7 +Adsorbate-atom-charge: 463 2 -0.35 +Adsorbate-atom-charge: 464 0 -0.35 +Adsorbate-atom-charge: 464 1 0.7 +Adsorbate-atom-charge: 464 2 -0.35 +Adsorbate-atom-charge: 465 0 -0.35 +Adsorbate-atom-charge: 465 1 0.7 +Adsorbate-atom-charge: 465 2 -0.35 +Adsorbate-atom-charge: 466 0 -0.35 +Adsorbate-atom-charge: 466 1 0.7 +Adsorbate-atom-charge: 466 2 -0.35 +Adsorbate-atom-charge: 467 0 -0.35 +Adsorbate-atom-charge: 467 1 0.7 +Adsorbate-atom-charge: 467 2 -0.35 +Adsorbate-atom-charge: 468 0 -0.35 +Adsorbate-atom-charge: 468 1 0.7 +Adsorbate-atom-charge: 468 2 -0.35 +Adsorbate-atom-charge: 469 0 -0.35 +Adsorbate-atom-charge: 469 1 0.7 +Adsorbate-atom-charge: 469 2 -0.35 +Adsorbate-atom-charge: 470 0 -0.35 +Adsorbate-atom-charge: 470 1 0.7 +Adsorbate-atom-charge: 470 2 -0.35 +Adsorbate-atom-charge: 471 0 -0.35 +Adsorbate-atom-charge: 471 1 0.7 +Adsorbate-atom-charge: 471 2 -0.35 +Adsorbate-atom-charge: 472 0 -0.35 +Adsorbate-atom-charge: 472 1 0.7 +Adsorbate-atom-charge: 472 2 -0.35 +Adsorbate-atom-charge: 473 0 -0.35 +Adsorbate-atom-charge: 473 1 0.7 +Adsorbate-atom-charge: 473 2 -0.35 +Adsorbate-atom-charge: 474 0 -0.35 +Adsorbate-atom-charge: 474 1 0.7 +Adsorbate-atom-charge: 474 2 -0.35 +Adsorbate-atom-charge: 475 0 -0.35 +Adsorbate-atom-charge: 475 1 0.7 +Adsorbate-atom-charge: 475 2 -0.35 +Adsorbate-atom-charge: 476 0 -0.35 +Adsorbate-atom-charge: 476 1 0.7 +Adsorbate-atom-charge: 476 2 -0.35 +Adsorbate-atom-charge: 477 0 -0.35 +Adsorbate-atom-charge: 477 1 0.7 +Adsorbate-atom-charge: 477 2 -0.35 +Adsorbate-atom-charge: 478 0 -0.35 +Adsorbate-atom-charge: 478 1 0.7 +Adsorbate-atom-charge: 478 2 -0.35 +Adsorbate-atom-charge: 479 0 -0.35 +Adsorbate-atom-charge: 479 1 0.7 +Adsorbate-atom-charge: 479 2 -0.35 +Adsorbate-atom-charge: 480 0 -0.35 +Adsorbate-atom-charge: 480 1 0.7 +Adsorbate-atom-charge: 480 2 -0.35 +Adsorbate-atom-charge: 481 0 -0.35 +Adsorbate-atom-charge: 481 1 0.7 +Adsorbate-atom-charge: 481 2 -0.35 +Adsorbate-atom-charge: 482 0 -0.35 +Adsorbate-atom-charge: 482 1 0.7 +Adsorbate-atom-charge: 482 2 -0.35 +Adsorbate-atom-charge: 483 0 -0.35 +Adsorbate-atom-charge: 483 1 0.7 +Adsorbate-atom-charge: 483 2 -0.35 +Adsorbate-atom-charge: 484 0 -0.35 +Adsorbate-atom-charge: 484 1 0.7 +Adsorbate-atom-charge: 484 2 -0.35 +Adsorbate-atom-charge: 485 0 -0.35 +Adsorbate-atom-charge: 485 1 0.7 +Adsorbate-atom-charge: 485 2 -0.35 +Adsorbate-atom-charge: 486 0 -0.35 +Adsorbate-atom-charge: 486 1 0.7 +Adsorbate-atom-charge: 486 2 -0.35 +Adsorbate-atom-charge: 487 0 -0.35 +Adsorbate-atom-charge: 487 1 0.7 +Adsorbate-atom-charge: 487 2 -0.35 +Adsorbate-atom-charge: 488 0 -0.35 +Adsorbate-atom-charge: 488 1 0.7 +Adsorbate-atom-charge: 488 2 -0.35 +Adsorbate-atom-charge: 489 0 -0.35 +Adsorbate-atom-charge: 489 1 0.7 +Adsorbate-atom-charge: 489 2 -0.35 +Adsorbate-atom-charge: 490 0 -0.35 +Adsorbate-atom-charge: 490 1 0.7 +Adsorbate-atom-charge: 490 2 -0.35 +Adsorbate-atom-charge: 491 0 -0.35 +Adsorbate-atom-charge: 491 1 0.7 +Adsorbate-atom-charge: 491 2 -0.35 +Adsorbate-atom-charge: 492 0 -0.35 +Adsorbate-atom-charge: 492 1 0.7 +Adsorbate-atom-charge: 492 2 -0.35 +Adsorbate-atom-charge: 493 0 -0.35 +Adsorbate-atom-charge: 493 1 0.7 +Adsorbate-atom-charge: 493 2 -0.35 +Adsorbate-atom-charge: 494 0 -0.35 +Adsorbate-atom-charge: 494 1 0.7 +Adsorbate-atom-charge: 494 2 -0.35 +Adsorbate-atom-charge: 495 0 -0.35 +Adsorbate-atom-charge: 495 1 0.7 +Adsorbate-atom-charge: 495 2 -0.35 +Adsorbate-atom-charge: 496 0 -0.35 +Adsorbate-atom-charge: 496 1 0.7 +Adsorbate-atom-charge: 496 2 -0.35 +Adsorbate-atom-charge: 497 0 -0.35 +Adsorbate-atom-charge: 497 1 0.7 +Adsorbate-atom-charge: 497 2 -0.35 +Adsorbate-atom-charge: 498 0 -0.35 +Adsorbate-atom-charge: 498 1 0.7 +Adsorbate-atom-charge: 498 2 -0.35 +Adsorbate-atom-charge: 499 0 -0.35 +Adsorbate-atom-charge: 499 1 0.7 +Adsorbate-atom-charge: 499 2 -0.35 +Adsorbate-atom-charge: 500 0 -0.35 +Adsorbate-atom-charge: 500 1 0.7 +Adsorbate-atom-charge: 500 2 -0.35 +Adsorbate-atom-charge: 501 0 -0.35 +Adsorbate-atom-charge: 501 1 0.7 +Adsorbate-atom-charge: 501 2 -0.35 +Adsorbate-atom-charge: 502 0 -0.35 +Adsorbate-atom-charge: 502 1 0.7 +Adsorbate-atom-charge: 502 2 -0.35 +Adsorbate-atom-charge: 503 0 -0.35 +Adsorbate-atom-charge: 503 1 0.7 +Adsorbate-atom-charge: 503 2 -0.35 +Adsorbate-atom-charge: 504 0 -0.35 +Adsorbate-atom-charge: 504 1 0.7 +Adsorbate-atom-charge: 504 2 -0.35 +Adsorbate-atom-charge: 505 0 -0.35 +Adsorbate-atom-charge: 505 1 0.7 +Adsorbate-atom-charge: 505 2 -0.35 +Adsorbate-atom-charge: 506 0 -0.35 +Adsorbate-atom-charge: 506 1 0.7 +Adsorbate-atom-charge: 506 2 -0.35 +Adsorbate-atom-charge: 507 0 -0.35 +Adsorbate-atom-charge: 507 1 0.7 +Adsorbate-atom-charge: 507 2 -0.35 +Adsorbate-atom-charge: 508 0 -0.35 +Adsorbate-atom-charge: 508 1 0.7 +Adsorbate-atom-charge: 508 2 -0.35 +Adsorbate-atom-charge: 509 0 -0.35 +Adsorbate-atom-charge: 509 1 0.7 +Adsorbate-atom-charge: 509 2 -0.35 +Adsorbate-atom-charge: 510 0 -0.35 +Adsorbate-atom-charge: 510 1 0.7 +Adsorbate-atom-charge: 510 2 -0.35 +Adsorbate-atom-charge: 511 0 -0.35 +Adsorbate-atom-charge: 511 1 0.7 +Adsorbate-atom-charge: 511 2 -0.35 +Adsorbate-atom-charge: 512 0 -0.35 +Adsorbate-atom-charge: 512 1 0.7 +Adsorbate-atom-charge: 512 2 -0.35 +Adsorbate-atom-charge: 513 0 -0.35 +Adsorbate-atom-charge: 513 1 0.7 +Adsorbate-atom-charge: 513 2 -0.35 +Adsorbate-atom-charge: 514 0 -0.35 +Adsorbate-atom-charge: 514 1 0.7 +Adsorbate-atom-charge: 514 2 -0.35 +Adsorbate-atom-charge: 515 0 -0.35 +Adsorbate-atom-charge: 515 1 0.7 +Adsorbate-atom-charge: 515 2 -0.35 +Adsorbate-atom-charge: 516 0 -0.35 +Adsorbate-atom-charge: 516 1 0.7 +Adsorbate-atom-charge: 516 2 -0.35 +Adsorbate-atom-charge: 517 0 -0.35 +Adsorbate-atom-charge: 517 1 0.7 +Adsorbate-atom-charge: 517 2 -0.35 +Adsorbate-atom-charge: 518 0 -0.35 +Adsorbate-atom-charge: 518 1 0.7 +Adsorbate-atom-charge: 518 2 -0.35 +Adsorbate-atom-charge: 519 0 -0.35 +Adsorbate-atom-charge: 519 1 0.7 +Adsorbate-atom-charge: 519 2 -0.35 +Adsorbate-atom-charge: 520 0 -0.35 +Adsorbate-atom-charge: 520 1 0.7 +Adsorbate-atom-charge: 520 2 -0.35 +Adsorbate-atom-charge: 521 0 -0.35 +Adsorbate-atom-charge: 521 1 0.7 +Adsorbate-atom-charge: 521 2 -0.35 +Adsorbate-atom-charge: 522 0 -0.35 +Adsorbate-atom-charge: 522 1 0.7 +Adsorbate-atom-charge: 522 2 -0.35 +Adsorbate-atom-charge: 523 0 -0.35 +Adsorbate-atom-charge: 523 1 0.7 +Adsorbate-atom-charge: 523 2 -0.35 +Adsorbate-atom-charge: 524 0 -0.35 +Adsorbate-atom-charge: 524 1 0.7 +Adsorbate-atom-charge: 524 2 -0.35 +Adsorbate-atom-charge: 525 0 -0.35 +Adsorbate-atom-charge: 525 1 0.7 +Adsorbate-atom-charge: 525 2 -0.35 +Adsorbate-atom-charge: 526 0 -0.35 +Adsorbate-atom-charge: 526 1 0.7 +Adsorbate-atom-charge: 526 2 -0.35 +Adsorbate-atom-charge: 527 0 -0.35 +Adsorbate-atom-charge: 527 1 0.7 +Adsorbate-atom-charge: 527 2 -0.35 +Adsorbate-atom-charge: 528 0 -0.35 +Adsorbate-atom-charge: 528 1 0.7 +Adsorbate-atom-charge: 528 2 -0.35 +Adsorbate-atom-charge: 529 0 -0.35 +Adsorbate-atom-charge: 529 1 0.7 +Adsorbate-atom-charge: 529 2 -0.35 +Adsorbate-atom-charge: 530 0 -0.35 +Adsorbate-atom-charge: 530 1 0.7 +Adsorbate-atom-charge: 530 2 -0.35 +Adsorbate-atom-charge: 531 0 -0.35 +Adsorbate-atom-charge: 531 1 0.7 +Adsorbate-atom-charge: 531 2 -0.35 +Adsorbate-atom-charge: 532 0 -0.35 +Adsorbate-atom-charge: 532 1 0.7 +Adsorbate-atom-charge: 532 2 -0.35 +Adsorbate-atom-charge: 533 0 -0.35 +Adsorbate-atom-charge: 533 1 0.7 +Adsorbate-atom-charge: 533 2 -0.35 +Adsorbate-atom-charge: 534 0 -0.35 +Adsorbate-atom-charge: 534 1 0.7 +Adsorbate-atom-charge: 534 2 -0.35 +Adsorbate-atom-charge: 535 0 -0.35 +Adsorbate-atom-charge: 535 1 0.7 +Adsorbate-atom-charge: 535 2 -0.35 +Adsorbate-atom-charge: 536 0 -0.35 +Adsorbate-atom-charge: 536 1 0.7 +Adsorbate-atom-charge: 536 2 -0.35 +Adsorbate-atom-charge: 537 0 -0.35 +Adsorbate-atom-charge: 537 1 0.7 +Adsorbate-atom-charge: 537 2 -0.35 +Adsorbate-atom-charge: 538 0 -0.35 +Adsorbate-atom-charge: 538 1 0.7 +Adsorbate-atom-charge: 538 2 -0.35 +Adsorbate-atom-charge: 539 0 -0.35 +Adsorbate-atom-charge: 539 1 0.7 +Adsorbate-atom-charge: 539 2 -0.35 +Adsorbate-atom-charge: 540 0 -0.35 +Adsorbate-atom-charge: 540 1 0.7 +Adsorbate-atom-charge: 540 2 -0.35 +Adsorbate-atom-charge: 541 0 -0.35 +Adsorbate-atom-charge: 541 1 0.7 +Adsorbate-atom-charge: 541 2 -0.35 +Adsorbate-atom-charge: 542 0 -0.35 +Adsorbate-atom-charge: 542 1 0.7 +Adsorbate-atom-charge: 542 2 -0.35 +Adsorbate-atom-charge: 543 0 -0.35 +Adsorbate-atom-charge: 543 1 0.7 +Adsorbate-atom-charge: 543 2 -0.35 +Adsorbate-atom-charge: 544 0 -0.35 +Adsorbate-atom-charge: 544 1 0.7 +Adsorbate-atom-charge: 544 2 -0.35 +Adsorbate-atom-charge: 545 0 -0.35 +Adsorbate-atom-charge: 545 1 0.7 +Adsorbate-atom-charge: 545 2 -0.35 +Adsorbate-atom-charge: 546 0 -0.35 +Adsorbate-atom-charge: 546 1 0.7 +Adsorbate-atom-charge: 546 2 -0.35 +Adsorbate-atom-charge: 547 0 -0.35 +Adsorbate-atom-charge: 547 1 0.7 +Adsorbate-atom-charge: 547 2 -0.35 +Adsorbate-atom-charge: 548 0 -0.35 +Adsorbate-atom-charge: 548 1 0.7 +Adsorbate-atom-charge: 548 2 -0.35 +Adsorbate-atom-charge: 549 0 -0.35 +Adsorbate-atom-charge: 549 1 0.7 +Adsorbate-atom-charge: 549 2 -0.35 +Adsorbate-atom-charge: 550 0 -0.35 +Adsorbate-atom-charge: 550 1 0.7 +Adsorbate-atom-charge: 550 2 -0.35 +Adsorbate-atom-charge: 551 0 -0.35 +Adsorbate-atom-charge: 551 1 0.7 +Adsorbate-atom-charge: 551 2 -0.35 +Adsorbate-atom-charge: 552 0 -0.35 +Adsorbate-atom-charge: 552 1 0.7 +Adsorbate-atom-charge: 552 2 -0.35 +Adsorbate-atom-charge: 553 0 -0.35 +Adsorbate-atom-charge: 553 1 0.7 +Adsorbate-atom-charge: 553 2 -0.35 +Adsorbate-atom-charge: 554 0 -0.35 +Adsorbate-atom-charge: 554 1 0.7 +Adsorbate-atom-charge: 554 2 -0.35 +Adsorbate-atom-charge: 555 0 -0.35 +Adsorbate-atom-charge: 555 1 0.7 +Adsorbate-atom-charge: 555 2 -0.35 +Adsorbate-atom-charge: 556 0 -0.35 +Adsorbate-atom-charge: 556 1 0.7 +Adsorbate-atom-charge: 556 2 -0.35 +Adsorbate-atom-charge: 557 0 -0.35 +Adsorbate-atom-charge: 557 1 0.7 +Adsorbate-atom-charge: 557 2 -0.35 +Adsorbate-atom-charge: 558 0 -0.35 +Adsorbate-atom-charge: 558 1 0.7 +Adsorbate-atom-charge: 558 2 -0.35 +Adsorbate-atom-charge: 559 0 -0.35 +Adsorbate-atom-charge: 559 1 0.7 +Adsorbate-atom-charge: 559 2 -0.35 +Adsorbate-atom-charge: 560 0 -0.35 +Adsorbate-atom-charge: 560 1 0.7 +Adsorbate-atom-charge: 560 2 -0.35 +Adsorbate-atom-charge: 561 0 -0.35 +Adsorbate-atom-charge: 561 1 0.7 +Adsorbate-atom-charge: 561 2 -0.35 +Adsorbate-atom-charge: 562 0 -0.35 +Adsorbate-atom-charge: 562 1 0.7 +Adsorbate-atom-charge: 562 2 -0.35 +Adsorbate-atom-charge: 563 0 -0.35 +Adsorbate-atom-charge: 563 1 0.7 +Adsorbate-atom-charge: 563 2 -0.35 +Adsorbate-atom-charge: 564 0 -0.35 +Adsorbate-atom-charge: 564 1 0.7 +Adsorbate-atom-charge: 564 2 -0.35 +Adsorbate-atom-charge: 565 0 -0.35 +Adsorbate-atom-charge: 565 1 0.7 +Adsorbate-atom-charge: 565 2 -0.35 +Adsorbate-atom-charge: 566 0 -0.35 +Adsorbate-atom-charge: 566 1 0.7 +Adsorbate-atom-charge: 566 2 -0.35 +Adsorbate-atom-charge: 567 0 -0.35 +Adsorbate-atom-charge: 567 1 0.7 +Adsorbate-atom-charge: 567 2 -0.35 +Adsorbate-atom-charge: 568 0 -0.35 +Adsorbate-atom-charge: 568 1 0.7 +Adsorbate-atom-charge: 568 2 -0.35 +Adsorbate-atom-charge: 569 0 -0.35 +Adsorbate-atom-charge: 569 1 0.7 +Adsorbate-atom-charge: 569 2 -0.35 +Adsorbate-atom-charge: 570 0 -0.35 +Adsorbate-atom-charge: 570 1 0.7 +Adsorbate-atom-charge: 570 2 -0.35 +Adsorbate-atom-charge: 571 0 -0.35 +Adsorbate-atom-charge: 571 1 0.7 +Adsorbate-atom-charge: 571 2 -0.35 +Adsorbate-atom-charge: 572 0 -0.35 +Adsorbate-atom-charge: 572 1 0.7 +Adsorbate-atom-charge: 572 2 -0.35 +Adsorbate-atom-charge: 573 0 -0.35 +Adsorbate-atom-charge: 573 1 0.7 +Adsorbate-atom-charge: 573 2 -0.35 +Adsorbate-atom-charge: 574 0 -0.35 +Adsorbate-atom-charge: 574 1 0.7 +Adsorbate-atom-charge: 574 2 -0.35 +Adsorbate-atom-charge: 575 0 -0.35 +Adsorbate-atom-charge: 575 1 0.7 +Adsorbate-atom-charge: 575 2 -0.35 +Adsorbate-atom-charge: 576 0 -0.35 +Adsorbate-atom-charge: 576 1 0.7 +Adsorbate-atom-charge: 576 2 -0.35 +Adsorbate-atom-charge: 577 0 -0.35 +Adsorbate-atom-charge: 577 1 0.7 +Adsorbate-atom-charge: 577 2 -0.35 +Adsorbate-atom-charge: 578 0 -0.35 +Adsorbate-atom-charge: 578 1 0.7 +Adsorbate-atom-charge: 578 2 -0.35 +Adsorbate-atom-charge: 579 0 -0.35 +Adsorbate-atom-charge: 579 1 0.7 +Adsorbate-atom-charge: 579 2 -0.35 +Adsorbate-atom-charge: 580 0 -0.35 +Adsorbate-atom-charge: 580 1 0.7 +Adsorbate-atom-charge: 580 2 -0.35 +Adsorbate-atom-charge: 581 0 -0.35 +Adsorbate-atom-charge: 581 1 0.7 +Adsorbate-atom-charge: 581 2 -0.35 +Adsorbate-atom-charge: 582 0 -0.35 +Adsorbate-atom-charge: 582 1 0.7 +Adsorbate-atom-charge: 582 2 -0.35 +Adsorbate-atom-charge: 583 0 -0.35 +Adsorbate-atom-charge: 583 1 0.7 +Adsorbate-atom-charge: 583 2 -0.35 +Adsorbate-atom-charge: 584 0 -0.35 +Adsorbate-atom-charge: 584 1 0.7 +Adsorbate-atom-charge: 584 2 -0.35 +Adsorbate-atom-charge: 585 0 -0.35 +Adsorbate-atom-charge: 585 1 0.7 +Adsorbate-atom-charge: 585 2 -0.35 +Adsorbate-atom-charge: 586 0 -0.35 +Adsorbate-atom-charge: 586 1 0.7 +Adsorbate-atom-charge: 586 2 -0.35 +Adsorbate-atom-charge: 587 0 -0.35 +Adsorbate-atom-charge: 587 1 0.7 +Adsorbate-atom-charge: 587 2 -0.35 +Adsorbate-atom-charge: 588 0 -0.35 +Adsorbate-atom-charge: 588 1 0.7 +Adsorbate-atom-charge: 588 2 -0.35 +Adsorbate-atom-charge: 589 0 -0.35 +Adsorbate-atom-charge: 589 1 0.7 +Adsorbate-atom-charge: 589 2 -0.35 +Adsorbate-atom-charge: 590 0 -0.35 +Adsorbate-atom-charge: 590 1 0.7 +Adsorbate-atom-charge: 590 2 -0.35 +Adsorbate-atom-charge: 591 0 -0.35 +Adsorbate-atom-charge: 591 1 0.7 +Adsorbate-atom-charge: 591 2 -0.35 +Adsorbate-atom-charge: 592 0 -0.35 +Adsorbate-atom-charge: 592 1 0.7 +Adsorbate-atom-charge: 592 2 -0.35 +Adsorbate-atom-charge: 593 0 -0.35 +Adsorbate-atom-charge: 593 1 0.7 +Adsorbate-atom-charge: 593 2 -0.35 +Adsorbate-atom-charge: 594 0 -0.35 +Adsorbate-atom-charge: 594 1 0.7 +Adsorbate-atom-charge: 594 2 -0.35 +Adsorbate-atom-charge: 595 0 -0.35 +Adsorbate-atom-charge: 595 1 0.7 +Adsorbate-atom-charge: 595 2 -0.35 +Adsorbate-atom-charge: 596 0 -0.35 +Adsorbate-atom-charge: 596 1 0.7 +Adsorbate-atom-charge: 596 2 -0.35 +Adsorbate-atom-charge: 597 0 -0.35 +Adsorbate-atom-charge: 597 1 0.7 +Adsorbate-atom-charge: 597 2 -0.35 +Adsorbate-atom-charge: 598 0 -0.35 +Adsorbate-atom-charge: 598 1 0.7 +Adsorbate-atom-charge: 598 2 -0.35 +Adsorbate-atom-charge: 599 0 -0.35 +Adsorbate-atom-charge: 599 1 0.7 +Adsorbate-atom-charge: 599 2 -0.35 +Adsorbate-atom-charge: 600 0 -0.35 +Adsorbate-atom-charge: 600 1 0.7 +Adsorbate-atom-charge: 600 2 -0.35 +Adsorbate-atom-charge: 601 0 -0.35 +Adsorbate-atom-charge: 601 1 0.7 +Adsorbate-atom-charge: 601 2 -0.35 +Adsorbate-atom-charge: 602 0 -0.35 +Adsorbate-atom-charge: 602 1 0.7 +Adsorbate-atom-charge: 602 2 -0.35 +Adsorbate-atom-charge: 603 0 -0.35 +Adsorbate-atom-charge: 603 1 0.7 +Adsorbate-atom-charge: 603 2 -0.35 +Adsorbate-atom-charge: 604 0 -0.35 +Adsorbate-atom-charge: 604 1 0.7 +Adsorbate-atom-charge: 604 2 -0.35 +Adsorbate-atom-charge: 605 0 -0.35 +Adsorbate-atom-charge: 605 1 0.7 +Adsorbate-atom-charge: 605 2 -0.35 +Adsorbate-atom-charge: 606 0 -0.35 +Adsorbate-atom-charge: 606 1 0.7 +Adsorbate-atom-charge: 606 2 -0.35 +Adsorbate-atom-charge: 607 0 -0.35 +Adsorbate-atom-charge: 607 1 0.7 +Adsorbate-atom-charge: 607 2 -0.35 +Adsorbate-atom-charge: 608 0 -0.35 +Adsorbate-atom-charge: 608 1 0.7 +Adsorbate-atom-charge: 608 2 -0.35 +Adsorbate-atom-charge: 609 0 -0.35 +Adsorbate-atom-charge: 609 1 0.7 +Adsorbate-atom-charge: 609 2 -0.35 +Adsorbate-atom-charge: 610 0 -0.35 +Adsorbate-atom-charge: 610 1 0.7 +Adsorbate-atom-charge: 610 2 -0.35 +Adsorbate-atom-charge: 611 0 -0.35 +Adsorbate-atom-charge: 611 1 0.7 +Adsorbate-atom-charge: 611 2 -0.35 +Adsorbate-atom-charge: 612 0 -0.35 +Adsorbate-atom-charge: 612 1 0.7 +Adsorbate-atom-charge: 612 2 -0.35 +Adsorbate-atom-charge: 613 0 -0.35 +Adsorbate-atom-charge: 613 1 0.7 +Adsorbate-atom-charge: 613 2 -0.35 +Adsorbate-atom-charge: 614 0 -0.35 +Adsorbate-atom-charge: 614 1 0.7 +Adsorbate-atom-charge: 614 2 -0.35 +Adsorbate-atom-charge: 615 0 -0.35 +Adsorbate-atom-charge: 615 1 0.7 +Adsorbate-atom-charge: 615 2 -0.35 +Adsorbate-atom-charge: 616 0 -0.35 +Adsorbate-atom-charge: 616 1 0.7 +Adsorbate-atom-charge: 616 2 -0.35 +Adsorbate-atom-charge: 617 0 -0.35 +Adsorbate-atom-charge: 617 1 0.7 +Adsorbate-atom-charge: 617 2 -0.35 +Adsorbate-atom-charge: 618 0 -0.35 +Adsorbate-atom-charge: 618 1 0.7 +Adsorbate-atom-charge: 618 2 -0.35 +Adsorbate-atom-charge: 619 0 -0.35 +Adsorbate-atom-charge: 619 1 0.7 +Adsorbate-atom-charge: 619 2 -0.35 +Adsorbate-atom-charge: 620 0 -0.35 +Adsorbate-atom-charge: 620 1 0.7 +Adsorbate-atom-charge: 620 2 -0.35 +Adsorbate-atom-charge: 621 0 -0.35 +Adsorbate-atom-charge: 621 1 0.7 +Adsorbate-atom-charge: 621 2 -0.35 +Adsorbate-atom-charge: 622 0 -0.35 +Adsorbate-atom-charge: 622 1 0.7 +Adsorbate-atom-charge: 622 2 -0.35 +Adsorbate-atom-charge: 623 0 -0.35 +Adsorbate-atom-charge: 623 1 0.7 +Adsorbate-atom-charge: 623 2 -0.35 +Adsorbate-atom-charge: 624 0 -0.35 +Adsorbate-atom-charge: 624 1 0.7 +Adsorbate-atom-charge: 624 2 -0.35 +Adsorbate-atom-charge: 625 0 -0.35 +Adsorbate-atom-charge: 625 1 0.7 +Adsorbate-atom-charge: 625 2 -0.35 +Adsorbate-atom-charge: 626 0 -0.35 +Adsorbate-atom-charge: 626 1 0.7 +Adsorbate-atom-charge: 626 2 -0.35 +Adsorbate-atom-charge: 627 0 -0.35 +Adsorbate-atom-charge: 627 1 0.7 +Adsorbate-atom-charge: 627 2 -0.35 +Adsorbate-atom-charge: 628 0 -0.35 +Adsorbate-atom-charge: 628 1 0.7 +Adsorbate-atom-charge: 628 2 -0.35 +Adsorbate-atom-charge: 629 0 -0.35 +Adsorbate-atom-charge: 629 1 0.7 +Adsorbate-atom-charge: 629 2 -0.35 +Adsorbate-atom-charge: 630 0 -0.35 +Adsorbate-atom-charge: 630 1 0.7 +Adsorbate-atom-charge: 630 2 -0.35 +Adsorbate-atom-charge: 631 0 -0.35 +Adsorbate-atom-charge: 631 1 0.7 +Adsorbate-atom-charge: 631 2 -0.35 +Adsorbate-atom-charge: 632 0 -0.35 +Adsorbate-atom-charge: 632 1 0.7 +Adsorbate-atom-charge: 632 2 -0.35 +Adsorbate-atom-charge: 633 0 -0.35 +Adsorbate-atom-charge: 633 1 0.7 +Adsorbate-atom-charge: 633 2 -0.35 +Adsorbate-atom-charge: 634 0 -0.35 +Adsorbate-atom-charge: 634 1 0.7 +Adsorbate-atom-charge: 634 2 -0.35 +Adsorbate-atom-charge: 635 0 -0.35 +Adsorbate-atom-charge: 635 1 0.7 +Adsorbate-atom-charge: 635 2 -0.35 +Adsorbate-atom-charge: 636 0 -0.35 +Adsorbate-atom-charge: 636 1 0.7 +Adsorbate-atom-charge: 636 2 -0.35 +Adsorbate-atom-charge: 637 0 -0.35 +Adsorbate-atom-charge: 637 1 0.7 +Adsorbate-atom-charge: 637 2 -0.35 +Adsorbate-atom-charge: 638 0 -0.35 +Adsorbate-atom-charge: 638 1 0.7 +Adsorbate-atom-charge: 638 2 -0.35 +Adsorbate-atom-charge: 639 0 -0.35 +Adsorbate-atom-charge: 639 1 0.7 +Adsorbate-atom-charge: 639 2 -0.35 +Adsorbate-atom-charge: 640 0 -0.35 +Adsorbate-atom-charge: 640 1 0.7 +Adsorbate-atom-charge: 640 2 -0.35 +Adsorbate-atom-charge: 641 0 -0.35 +Adsorbate-atom-charge: 641 1 0.7 +Adsorbate-atom-charge: 641 2 -0.35 +Adsorbate-atom-charge: 642 0 -0.35 +Adsorbate-atom-charge: 642 1 0.7 +Adsorbate-atom-charge: 642 2 -0.35 +Adsorbate-atom-charge: 643 0 -0.35 +Adsorbate-atom-charge: 643 1 0.7 +Adsorbate-atom-charge: 643 2 -0.35 +Adsorbate-atom-charge: 644 0 -0.35 +Adsorbate-atom-charge: 644 1 0.7 +Adsorbate-atom-charge: 644 2 -0.35 +Adsorbate-atom-charge: 645 0 -0.35 +Adsorbate-atom-charge: 645 1 0.7 +Adsorbate-atom-charge: 645 2 -0.35 +Adsorbate-atom-charge: 646 0 -0.35 +Adsorbate-atom-charge: 646 1 0.7 +Adsorbate-atom-charge: 646 2 -0.35 +Adsorbate-atom-charge: 647 0 -0.35 +Adsorbate-atom-charge: 647 1 0.7 +Adsorbate-atom-charge: 647 2 -0.35 +Adsorbate-atom-charge: 648 0 -0.35 +Adsorbate-atom-charge: 648 1 0.7 +Adsorbate-atom-charge: 648 2 -0.35 +Adsorbate-atom-charge: 649 0 -0.35 +Adsorbate-atom-charge: 649 1 0.7 +Adsorbate-atom-charge: 649 2 -0.35 +Adsorbate-atom-charge: 650 0 -0.35 +Adsorbate-atom-charge: 650 1 0.7 +Adsorbate-atom-charge: 650 2 -0.35 +Adsorbate-atom-charge: 651 0 -0.35 +Adsorbate-atom-charge: 651 1 0.7 +Adsorbate-atom-charge: 651 2 -0.35 +Adsorbate-atom-charge: 652 0 -0.35 +Adsorbate-atom-charge: 652 1 0.7 +Adsorbate-atom-charge: 652 2 -0.35 +Adsorbate-atom-charge: 653 0 -0.35 +Adsorbate-atom-charge: 653 1 0.7 +Adsorbate-atom-charge: 653 2 -0.35 +Adsorbate-atom-charge: 654 0 -0.35 +Adsorbate-atom-charge: 654 1 0.7 +Adsorbate-atom-charge: 654 2 -0.35 +Adsorbate-atom-charge: 655 0 -0.35 +Adsorbate-atom-charge: 655 1 0.7 +Adsorbate-atom-charge: 655 2 -0.35 +Adsorbate-atom-charge: 656 0 -0.35 +Adsorbate-atom-charge: 656 1 0.7 +Adsorbate-atom-charge: 656 2 -0.35 +Adsorbate-atom-charge: 657 0 -0.35 +Adsorbate-atom-charge: 657 1 0.7 +Adsorbate-atom-charge: 657 2 -0.35 +Adsorbate-atom-charge: 658 0 -0.35 +Adsorbate-atom-charge: 658 1 0.7 +Adsorbate-atom-charge: 658 2 -0.35 +Adsorbate-atom-charge: 659 0 -0.35 +Adsorbate-atom-charge: 659 1 0.7 +Adsorbate-atom-charge: 659 2 -0.35 +Adsorbate-atom-charge: 660 0 -0.35 +Adsorbate-atom-charge: 660 1 0.7 +Adsorbate-atom-charge: 660 2 -0.35 +Adsorbate-atom-charge: 661 0 -0.35 +Adsorbate-atom-charge: 661 1 0.7 +Adsorbate-atom-charge: 661 2 -0.35 +Adsorbate-atom-charge: 662 0 -0.35 +Adsorbate-atom-charge: 662 1 0.7 +Adsorbate-atom-charge: 662 2 -0.35 +Adsorbate-atom-charge: 663 0 -0.35 +Adsorbate-atom-charge: 663 1 0.7 +Adsorbate-atom-charge: 663 2 -0.35 +Adsorbate-atom-charge: 664 0 -0.35 +Adsorbate-atom-charge: 664 1 0.7 +Adsorbate-atom-charge: 664 2 -0.35 +Adsorbate-atom-charge: 665 0 -0.35 +Adsorbate-atom-charge: 665 1 0.7 +Adsorbate-atom-charge: 665 2 -0.35 +Adsorbate-atom-charge: 666 0 -0.35 +Adsorbate-atom-charge: 666 1 0.7 +Adsorbate-atom-charge: 666 2 -0.35 +Adsorbate-atom-charge: 667 0 -0.35 +Adsorbate-atom-charge: 667 1 0.7 +Adsorbate-atom-charge: 667 2 -0.35 +Adsorbate-atom-charge: 668 0 -0.35 +Adsorbate-atom-charge: 668 1 0.7 +Adsorbate-atom-charge: 668 2 -0.35 +Adsorbate-atom-charge: 669 0 -0.35 +Adsorbate-atom-charge: 669 1 0.7 +Adsorbate-atom-charge: 669 2 -0.35 +Adsorbate-atom-charge: 670 0 -0.35 +Adsorbate-atom-charge: 670 1 0.7 +Adsorbate-atom-charge: 670 2 -0.35 +Adsorbate-atom-charge: 671 0 -0.35 +Adsorbate-atom-charge: 671 1 0.7 +Adsorbate-atom-charge: 671 2 -0.35 +Adsorbate-atom-charge: 672 0 -0.35 +Adsorbate-atom-charge: 672 1 0.7 +Adsorbate-atom-charge: 672 2 -0.35 +Adsorbate-atom-charge: 673 0 -0.35 +Adsorbate-atom-charge: 673 1 0.7 +Adsorbate-atom-charge: 673 2 -0.35 +Adsorbate-atom-charge: 674 0 -0.35 +Adsorbate-atom-charge: 674 1 0.7 +Adsorbate-atom-charge: 674 2 -0.35 +Adsorbate-atom-charge: 675 0 -0.35 +Adsorbate-atom-charge: 675 1 0.7 +Adsorbate-atom-charge: 675 2 -0.35 +Adsorbate-atom-charge: 676 0 -0.35 +Adsorbate-atom-charge: 676 1 0.7 +Adsorbate-atom-charge: 676 2 -0.35 +Adsorbate-atom-charge: 677 0 -0.35 +Adsorbate-atom-charge: 677 1 0.7 +Adsorbate-atom-charge: 677 2 -0.35 +Adsorbate-atom-charge: 678 0 -0.35 +Adsorbate-atom-charge: 678 1 0.7 +Adsorbate-atom-charge: 678 2 -0.35 +Adsorbate-atom-charge: 679 0 -0.35 +Adsorbate-atom-charge: 679 1 0.7 +Adsorbate-atom-charge: 679 2 -0.35 +Adsorbate-atom-charge: 680 0 -0.35 +Adsorbate-atom-charge: 680 1 0.7 +Adsorbate-atom-charge: 680 2 -0.35 +Adsorbate-atom-charge: 681 0 -0.35 +Adsorbate-atom-charge: 681 1 0.7 +Adsorbate-atom-charge: 681 2 -0.35 +Adsorbate-atom-charge: 682 0 -0.35 +Adsorbate-atom-charge: 682 1 0.7 +Adsorbate-atom-charge: 682 2 -0.35 +Adsorbate-atom-charge: 683 0 -0.35 +Adsorbate-atom-charge: 683 1 0.7 +Adsorbate-atom-charge: 683 2 -0.35 +Adsorbate-atom-charge: 684 0 -0.35 +Adsorbate-atom-charge: 684 1 0.7 +Adsorbate-atom-charge: 684 2 -0.35 +Adsorbate-atom-charge: 685 0 -0.35 +Adsorbate-atom-charge: 685 1 0.7 +Adsorbate-atom-charge: 685 2 -0.35 +Adsorbate-atom-charge: 686 0 -0.35 +Adsorbate-atom-charge: 686 1 0.7 +Adsorbate-atom-charge: 686 2 -0.35 +Adsorbate-atom-charge: 687 0 -0.35 +Adsorbate-atom-charge: 687 1 0.7 +Adsorbate-atom-charge: 687 2 -0.35 +Adsorbate-atom-charge: 688 0 -0.35 +Adsorbate-atom-charge: 688 1 0.7 +Adsorbate-atom-charge: 688 2 -0.35 +Adsorbate-atom-charge: 689 0 -0.35 +Adsorbate-atom-charge: 689 1 0.7 +Adsorbate-atom-charge: 689 2 -0.35 +Adsorbate-atom-charge: 690 0 -0.35 +Adsorbate-atom-charge: 690 1 0.7 +Adsorbate-atom-charge: 690 2 -0.35 +Adsorbate-atom-charge: 691 0 -0.35 +Adsorbate-atom-charge: 691 1 0.7 +Adsorbate-atom-charge: 691 2 -0.35 +Adsorbate-atom-charge: 692 0 -0.35 +Adsorbate-atom-charge: 692 1 0.7 +Adsorbate-atom-charge: 692 2 -0.35 +Adsorbate-atom-charge: 693 0 -0.35 +Adsorbate-atom-charge: 693 1 0.7 +Adsorbate-atom-charge: 693 2 -0.35 +Adsorbate-atom-charge: 694 0 -0.35 +Adsorbate-atom-charge: 694 1 0.7 +Adsorbate-atom-charge: 694 2 -0.35 +Adsorbate-atom-charge: 695 0 -0.35 +Adsorbate-atom-charge: 695 1 0.7 +Adsorbate-atom-charge: 695 2 -0.35 +Adsorbate-atom-charge: 696 0 -0.35 +Adsorbate-atom-charge: 696 1 0.7 +Adsorbate-atom-charge: 696 2 -0.35 +Adsorbate-atom-charge: 697 0 -0.35 +Adsorbate-atom-charge: 697 1 0.7 +Adsorbate-atom-charge: 697 2 -0.35 +Adsorbate-atom-charge: 698 0 -0.35 +Adsorbate-atom-charge: 698 1 0.7 +Adsorbate-atom-charge: 698 2 -0.35 +Adsorbate-atom-charge: 699 0 -0.35 +Adsorbate-atom-charge: 699 1 0.7 +Adsorbate-atom-charge: 699 2 -0.35 +Adsorbate-atom-charge: 700 0 -0.35 +Adsorbate-atom-charge: 700 1 0.7 +Adsorbate-atom-charge: 700 2 -0.35 +Adsorbate-atom-charge: 701 0 -0.35 +Adsorbate-atom-charge: 701 1 0.7 +Adsorbate-atom-charge: 701 2 -0.35 +Adsorbate-atom-charge: 702 0 -0.35 +Adsorbate-atom-charge: 702 1 0.7 +Adsorbate-atom-charge: 702 2 -0.35 +Adsorbate-atom-charge: 703 0 -0.35 +Adsorbate-atom-charge: 703 1 0.7 +Adsorbate-atom-charge: 703 2 -0.35 +Adsorbate-atom-charge: 704 0 -0.35 +Adsorbate-atom-charge: 704 1 0.7 +Adsorbate-atom-charge: 704 2 -0.35 +Adsorbate-atom-charge: 705 0 -0.35 +Adsorbate-atom-charge: 705 1 0.7 +Adsorbate-atom-charge: 705 2 -0.35 +Adsorbate-atom-charge: 706 0 -0.35 +Adsorbate-atom-charge: 706 1 0.7 +Adsorbate-atom-charge: 706 2 -0.35 +Adsorbate-atom-charge: 707 0 -0.35 +Adsorbate-atom-charge: 707 1 0.7 +Adsorbate-atom-charge: 707 2 -0.35 +Adsorbate-atom-charge: 708 0 -0.35 +Adsorbate-atom-charge: 708 1 0.7 +Adsorbate-atom-charge: 708 2 -0.35 +Adsorbate-atom-charge: 709 0 -0.35 +Adsorbate-atom-charge: 709 1 0.7 +Adsorbate-atom-charge: 709 2 -0.35 +Adsorbate-atom-charge: 710 0 -0.35 +Adsorbate-atom-charge: 710 1 0.7 +Adsorbate-atom-charge: 710 2 -0.35 +Adsorbate-atom-charge: 711 0 -0.35 +Adsorbate-atom-charge: 711 1 0.7 +Adsorbate-atom-charge: 711 2 -0.35 +Adsorbate-atom-charge: 712 0 -0.35 +Adsorbate-atom-charge: 712 1 0.7 +Adsorbate-atom-charge: 712 2 -0.35 +Adsorbate-atom-charge: 713 0 -0.35 +Adsorbate-atom-charge: 713 1 0.7 +Adsorbate-atom-charge: 713 2 -0.35 +Adsorbate-atom-charge: 714 0 -0.35 +Adsorbate-atom-charge: 714 1 0.7 +Adsorbate-atom-charge: 714 2 -0.35 +Adsorbate-atom-charge: 715 0 -0.35 +Adsorbate-atom-charge: 715 1 0.7 +Adsorbate-atom-charge: 715 2 -0.35 +Adsorbate-atom-charge: 716 0 -0.35 +Adsorbate-atom-charge: 716 1 0.7 +Adsorbate-atom-charge: 716 2 -0.35 +Adsorbate-atom-charge: 717 0 -0.35 +Adsorbate-atom-charge: 717 1 0.7 +Adsorbate-atom-charge: 717 2 -0.35 +Adsorbate-atom-charge: 718 0 -0.35 +Adsorbate-atom-charge: 718 1 0.7 +Adsorbate-atom-charge: 718 2 -0.35 +Adsorbate-atom-charge: 719 0 -0.35 +Adsorbate-atom-charge: 719 1 0.7 +Adsorbate-atom-charge: 719 2 -0.35 +Adsorbate-atom-charge: 720 0 -0.35 +Adsorbate-atom-charge: 720 1 0.7 +Adsorbate-atom-charge: 720 2 -0.35 +Adsorbate-atom-charge: 721 0 -0.35 +Adsorbate-atom-charge: 721 1 0.7 +Adsorbate-atom-charge: 721 2 -0.35 +Adsorbate-atom-charge: 722 0 -0.35 +Adsorbate-atom-charge: 722 1 0.7 +Adsorbate-atom-charge: 722 2 -0.35 +Adsorbate-atom-charge: 723 0 -0.35 +Adsorbate-atom-charge: 723 1 0.7 +Adsorbate-atom-charge: 723 2 -0.35 +Adsorbate-atom-charge: 724 0 -0.35 +Adsorbate-atom-charge: 724 1 0.7 +Adsorbate-atom-charge: 724 2 -0.35 +Adsorbate-atom-charge: 725 0 -0.35 +Adsorbate-atom-charge: 725 1 0.7 +Adsorbate-atom-charge: 725 2 -0.35 +Adsorbate-atom-charge: 726 0 -0.35 +Adsorbate-atom-charge: 726 1 0.7 +Adsorbate-atom-charge: 726 2 -0.35 +Adsorbate-atom-charge: 727 0 -0.35 +Adsorbate-atom-charge: 727 1 0.7 +Adsorbate-atom-charge: 727 2 -0.35 +Adsorbate-atom-charge: 728 0 -0.35 +Adsorbate-atom-charge: 728 1 0.7 +Adsorbate-atom-charge: 728 2 -0.35 +Adsorbate-atom-charge: 729 0 -0.35 +Adsorbate-atom-charge: 729 1 0.7 +Adsorbate-atom-charge: 729 2 -0.35 +Adsorbate-atom-charge: 730 0 -0.35 +Adsorbate-atom-charge: 730 1 0.7 +Adsorbate-atom-charge: 730 2 -0.35 +Adsorbate-atom-charge: 731 0 -0.35 +Adsorbate-atom-charge: 731 1 0.7 +Adsorbate-atom-charge: 731 2 -0.35 +Adsorbate-atom-charge: 732 0 -0.35 +Adsorbate-atom-charge: 732 1 0.7 +Adsorbate-atom-charge: 732 2 -0.35 +Adsorbate-atom-charge: 733 0 -0.35 +Adsorbate-atom-charge: 733 1 0.7 +Adsorbate-atom-charge: 733 2 -0.35 +Adsorbate-atom-charge: 734 0 -0.35 +Adsorbate-atom-charge: 734 1 0.7 +Adsorbate-atom-charge: 734 2 -0.35 +Adsorbate-atom-charge: 735 0 -0.35 +Adsorbate-atom-charge: 735 1 0.7 +Adsorbate-atom-charge: 735 2 -0.35 +Adsorbate-atom-charge: 736 0 -0.35 +Adsorbate-atom-charge: 736 1 0.7 +Adsorbate-atom-charge: 736 2 -0.35 +Adsorbate-atom-charge: 737 0 -0.35 +Adsorbate-atom-charge: 737 1 0.7 +Adsorbate-atom-charge: 737 2 -0.35 +Adsorbate-atom-charge: 738 0 -0.35 +Adsorbate-atom-charge: 738 1 0.7 +Adsorbate-atom-charge: 738 2 -0.35 +Adsorbate-atom-charge: 739 0 -0.35 +Adsorbate-atom-charge: 739 1 0.7 +Adsorbate-atom-charge: 739 2 -0.35 +Adsorbate-atom-charge: 740 0 -0.35 +Adsorbate-atom-charge: 740 1 0.7 +Adsorbate-atom-charge: 740 2 -0.35 +Adsorbate-atom-charge: 741 0 -0.35 +Adsorbate-atom-charge: 741 1 0.7 +Adsorbate-atom-charge: 741 2 -0.35 +Adsorbate-atom-charge: 742 0 -0.35 +Adsorbate-atom-charge: 742 1 0.7 +Adsorbate-atom-charge: 742 2 -0.35 +Adsorbate-atom-charge: 743 0 -0.35 +Adsorbate-atom-charge: 743 1 0.7 +Adsorbate-atom-charge: 743 2 -0.35 +Adsorbate-atom-charge: 744 0 -0.35 +Adsorbate-atom-charge: 744 1 0.7 +Adsorbate-atom-charge: 744 2 -0.35 +Adsorbate-atom-charge: 745 0 -0.35 +Adsorbate-atom-charge: 745 1 0.7 +Adsorbate-atom-charge: 745 2 -0.35 +Adsorbate-atom-charge: 746 0 -0.35 +Adsorbate-atom-charge: 746 1 0.7 +Adsorbate-atom-charge: 746 2 -0.35 +Adsorbate-atom-charge: 747 0 -0.35 +Adsorbate-atom-charge: 747 1 0.7 +Adsorbate-atom-charge: 747 2 -0.35 +Adsorbate-atom-charge: 748 0 -0.35 +Adsorbate-atom-charge: 748 1 0.7 +Adsorbate-atom-charge: 748 2 -0.35 +Adsorbate-atom-charge: 749 0 -0.35 +Adsorbate-atom-charge: 749 1 0.7 +Adsorbate-atom-charge: 749 2 -0.35 +Adsorbate-atom-charge: 750 0 -0.35 +Adsorbate-atom-charge: 750 1 0.7 +Adsorbate-atom-charge: 750 2 -0.35 +Adsorbate-atom-charge: 751 0 -0.35 +Adsorbate-atom-charge: 751 1 0.7 +Adsorbate-atom-charge: 751 2 -0.35 +Adsorbate-atom-charge: 752 0 -0.35 +Adsorbate-atom-charge: 752 1 0.7 +Adsorbate-atom-charge: 752 2 -0.35 +Adsorbate-atom-charge: 753 0 -0.35 +Adsorbate-atom-charge: 753 1 0.7 +Adsorbate-atom-charge: 753 2 -0.35 +Adsorbate-atom-charge: 754 0 -0.35 +Adsorbate-atom-charge: 754 1 0.7 +Adsorbate-atom-charge: 754 2 -0.35 +Adsorbate-atom-charge: 755 0 -0.35 +Adsorbate-atom-charge: 755 1 0.7 +Adsorbate-atom-charge: 755 2 -0.35 +Adsorbate-atom-charge: 756 0 -0.35 +Adsorbate-atom-charge: 756 1 0.7 +Adsorbate-atom-charge: 756 2 -0.35 +Adsorbate-atom-charge: 757 0 -0.35 +Adsorbate-atom-charge: 757 1 0.7 +Adsorbate-atom-charge: 757 2 -0.35 +Adsorbate-atom-charge: 758 0 -0.35 +Adsorbate-atom-charge: 758 1 0.7 +Adsorbate-atom-charge: 758 2 -0.35 +Adsorbate-atom-charge: 759 0 -0.35 +Adsorbate-atom-charge: 759 1 0.7 +Adsorbate-atom-charge: 759 2 -0.35 +Adsorbate-atom-charge: 760 0 -0.35 +Adsorbate-atom-charge: 760 1 0.7 +Adsorbate-atom-charge: 760 2 -0.35 +Adsorbate-atom-charge: 761 0 -0.35 +Adsorbate-atom-charge: 761 1 0.7 +Adsorbate-atom-charge: 761 2 -0.35 +Adsorbate-atom-charge: 762 0 -0.35 +Adsorbate-atom-charge: 762 1 0.7 +Adsorbate-atom-charge: 762 2 -0.35 +Adsorbate-atom-charge: 763 0 -0.35 +Adsorbate-atom-charge: 763 1 0.7 +Adsorbate-atom-charge: 763 2 -0.35 +Adsorbate-atom-charge: 764 0 -0.35 +Adsorbate-atom-charge: 764 1 0.7 +Adsorbate-atom-charge: 764 2 -0.35 +Adsorbate-atom-charge: 765 0 -0.35 +Adsorbate-atom-charge: 765 1 0.7 +Adsorbate-atom-charge: 765 2 -0.35 +Adsorbate-atom-charge: 766 0 -0.35 +Adsorbate-atom-charge: 766 1 0.7 +Adsorbate-atom-charge: 766 2 -0.35 +Adsorbate-atom-charge: 767 0 -0.35 +Adsorbate-atom-charge: 767 1 0.7 +Adsorbate-atom-charge: 767 2 -0.35 +Adsorbate-atom-charge: 768 0 -0.35 +Adsorbate-atom-charge: 768 1 0.7 +Adsorbate-atom-charge: 768 2 -0.35 +Adsorbate-atom-charge: 769 0 -0.35 +Adsorbate-atom-charge: 769 1 0.7 +Adsorbate-atom-charge: 769 2 -0.35 +Adsorbate-atom-charge: 770 0 -0.35 +Adsorbate-atom-charge: 770 1 0.7 +Adsorbate-atom-charge: 770 2 -0.35 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b/Examples/NVT-Gibbs/Restart/System_1/previous_restartfile @@ -0,0 +1,3029 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 71.2893 0 0 +unit-cell-vector-b: 4.36521e-15 71.2893 0 +unit-cell-vector-c: 4.36521e-15 4.36521e-15 71.2893 + +cell-vector-a: 71.2893 0 0 +cell-vector-b: 4.36521e-15 71.2893 0 +cell-vector-c: 4.36521e-15 4.36521e-15 71.2893 + +cell-lengths: 71.2893 71.2893 71.2893 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 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+Adsorbate-atom-charge: 59 2 -0.35 +Adsorbate-atom-charge: 60 0 -0.35 +Adsorbate-atom-charge: 60 1 0.7 +Adsorbate-atom-charge: 60 2 -0.35 +Adsorbate-atom-charge: 61 0 -0.35 +Adsorbate-atom-charge: 61 1 0.7 +Adsorbate-atom-charge: 61 2 -0.35 +Adsorbate-atom-charge: 62 0 -0.35 +Adsorbate-atom-charge: 62 1 0.7 +Adsorbate-atom-charge: 62 2 -0.35 +Adsorbate-atom-charge: 63 0 -0.35 +Adsorbate-atom-charge: 63 1 0.7 +Adsorbate-atom-charge: 63 2 -0.35 +Adsorbate-atom-charge: 64 0 -0.35 +Adsorbate-atom-charge: 64 1 0.7 +Adsorbate-atom-charge: 64 2 -0.35 +Adsorbate-atom-charge: 65 0 -0.35 +Adsorbate-atom-charge: 65 1 0.7 +Adsorbate-atom-charge: 65 2 -0.35 +Adsorbate-atom-charge: 66 0 -0.35 +Adsorbate-atom-charge: 66 1 0.7 +Adsorbate-atom-charge: 66 2 -0.35 +Adsorbate-atom-charge: 67 0 -0.35 +Adsorbate-atom-charge: 67 1 0.7 +Adsorbate-atom-charge: 67 2 -0.35 +Adsorbate-atom-charge: 68 0 -0.35 +Adsorbate-atom-charge: 68 1 0.7 +Adsorbate-atom-charge: 68 2 -0.35 +Adsorbate-atom-charge: 69 0 -0.35 +Adsorbate-atom-charge: 69 1 0.7 +Adsorbate-atom-charge: 69 2 -0.35 +Adsorbate-atom-charge: 70 0 -0.35 +Adsorbate-atom-charge: 70 1 0.7 +Adsorbate-atom-charge: 70 2 -0.35 +Adsorbate-atom-charge: 71 0 -0.35 +Adsorbate-atom-charge: 71 1 0.7 +Adsorbate-atom-charge: 71 2 -0.35 +Adsorbate-atom-charge: 72 0 -0.35 +Adsorbate-atom-charge: 72 1 0.7 +Adsorbate-atom-charge: 72 2 -0.35 +Adsorbate-atom-charge: 73 0 -0.35 +Adsorbate-atom-charge: 73 1 0.7 +Adsorbate-atom-charge: 73 2 -0.35 +Adsorbate-atom-charge: 74 0 -0.35 +Adsorbate-atom-charge: 74 1 0.7 +Adsorbate-atom-charge: 74 2 -0.35 +Adsorbate-atom-charge: 75 0 -0.35 +Adsorbate-atom-charge: 75 1 0.7 +Adsorbate-atom-charge: 75 2 -0.35 +Adsorbate-atom-charge: 76 0 -0.35 +Adsorbate-atom-charge: 76 1 0.7 +Adsorbate-atom-charge: 76 2 -0.35 +Adsorbate-atom-charge: 77 0 -0.35 +Adsorbate-atom-charge: 77 1 0.7 +Adsorbate-atom-charge: 77 2 -0.35 +Adsorbate-atom-charge: 78 0 -0.35 +Adsorbate-atom-charge: 78 1 0.7 +Adsorbate-atom-charge: 78 2 -0.35 +Adsorbate-atom-charge: 79 0 -0.35 +Adsorbate-atom-charge: 79 1 0.7 +Adsorbate-atom-charge: 79 2 -0.35 +Adsorbate-atom-charge: 80 0 -0.35 +Adsorbate-atom-charge: 80 1 0.7 +Adsorbate-atom-charge: 80 2 -0.35 +Adsorbate-atom-charge: 81 0 -0.35 +Adsorbate-atom-charge: 81 1 0.7 +Adsorbate-atom-charge: 81 2 -0.35 +Adsorbate-atom-charge: 82 0 -0.35 +Adsorbate-atom-charge: 82 1 0.7 +Adsorbate-atom-charge: 82 2 -0.35 +Adsorbate-atom-charge: 83 0 -0.35 +Adsorbate-atom-charge: 83 1 0.7 +Adsorbate-atom-charge: 83 2 -0.35 +Adsorbate-atom-charge: 84 0 -0.35 +Adsorbate-atom-charge: 84 1 0.7 +Adsorbate-atom-charge: 84 2 -0.35 +Adsorbate-atom-charge: 85 0 -0.35 +Adsorbate-atom-charge: 85 1 0.7 +Adsorbate-atom-charge: 85 2 -0.35 +Adsorbate-atom-charge: 86 0 -0.35 +Adsorbate-atom-charge: 86 1 0.7 +Adsorbate-atom-charge: 86 2 -0.35 +Adsorbate-atom-charge: 87 0 -0.35 +Adsorbate-atom-charge: 87 1 0.7 +Adsorbate-atom-charge: 87 2 -0.35 +Adsorbate-atom-charge: 88 0 -0.35 +Adsorbate-atom-charge: 88 1 0.7 +Adsorbate-atom-charge: 88 2 -0.35 +Adsorbate-atom-charge: 89 0 -0.35 +Adsorbate-atom-charge: 89 1 0.7 +Adsorbate-atom-charge: 89 2 -0.35 +Adsorbate-atom-charge: 90 0 -0.35 +Adsorbate-atom-charge: 90 1 0.7 +Adsorbate-atom-charge: 90 2 -0.35 +Adsorbate-atom-charge: 91 0 -0.35 +Adsorbate-atom-charge: 91 1 0.7 +Adsorbate-atom-charge: 91 2 -0.35 +Adsorbate-atom-charge: 92 0 -0.35 +Adsorbate-atom-charge: 92 1 0.7 +Adsorbate-atom-charge: 92 2 -0.35 +Adsorbate-atom-charge: 93 0 -0.35 +Adsorbate-atom-charge: 93 1 0.7 +Adsorbate-atom-charge: 93 2 -0.35 +Adsorbate-atom-charge: 94 0 -0.35 +Adsorbate-atom-charge: 94 1 0.7 +Adsorbate-atom-charge: 94 2 -0.35 +Adsorbate-atom-charge: 95 0 -0.35 +Adsorbate-atom-charge: 95 1 0.7 +Adsorbate-atom-charge: 95 2 -0.35 +Adsorbate-atom-charge: 96 0 -0.35 +Adsorbate-atom-charge: 96 1 0.7 +Adsorbate-atom-charge: 96 2 -0.35 +Adsorbate-atom-charge: 97 0 -0.35 +Adsorbate-atom-charge: 97 1 0.7 +Adsorbate-atom-charge: 97 2 -0.35 +Adsorbate-atom-charge: 98 0 -0.35 +Adsorbate-atom-charge: 98 1 0.7 +Adsorbate-atom-charge: 98 2 -0.35 +Adsorbate-atom-charge: 99 0 -0.35 +Adsorbate-atom-charge: 99 1 0.7 +Adsorbate-atom-charge: 99 2 -0.35 +Adsorbate-atom-charge: 100 0 -0.35 +Adsorbate-atom-charge: 100 1 0.7 +Adsorbate-atom-charge: 100 2 -0.35 +Adsorbate-atom-charge: 101 0 -0.35 +Adsorbate-atom-charge: 101 1 0.7 +Adsorbate-atom-charge: 101 2 -0.35 +Adsorbate-atom-charge: 102 0 -0.35 +Adsorbate-atom-charge: 102 1 0.7 +Adsorbate-atom-charge: 102 2 -0.35 +Adsorbate-atom-charge: 103 0 -0.35 +Adsorbate-atom-charge: 103 1 0.7 +Adsorbate-atom-charge: 103 2 -0.35 +Adsorbate-atom-charge: 104 0 -0.35 +Adsorbate-atom-charge: 104 1 0.7 +Adsorbate-atom-charge: 104 2 -0.35 +Adsorbate-atom-charge: 105 0 -0.35 +Adsorbate-atom-charge: 105 1 0.7 +Adsorbate-atom-charge: 105 2 -0.35 +Adsorbate-atom-charge: 106 0 -0.35 +Adsorbate-atom-charge: 106 1 0.7 +Adsorbate-atom-charge: 106 2 -0.35 +Adsorbate-atom-charge: 107 0 -0.35 +Adsorbate-atom-charge: 107 1 0.7 +Adsorbate-atom-charge: 107 2 -0.35 +Adsorbate-atom-charge: 108 0 -0.35 +Adsorbate-atom-charge: 108 1 0.7 +Adsorbate-atom-charge: 108 2 -0.35 +Adsorbate-atom-charge: 109 0 -0.35 +Adsorbate-atom-charge: 109 1 0.7 +Adsorbate-atom-charge: 109 2 -0.35 +Adsorbate-atom-charge: 110 0 -0.35 +Adsorbate-atom-charge: 110 1 0.7 +Adsorbate-atom-charge: 110 2 -0.35 +Adsorbate-atom-charge: 111 0 -0.35 +Adsorbate-atom-charge: 111 1 0.7 +Adsorbate-atom-charge: 111 2 -0.35 +Adsorbate-atom-charge: 112 0 -0.35 +Adsorbate-atom-charge: 112 1 0.7 +Adsorbate-atom-charge: 112 2 -0.35 +Adsorbate-atom-charge: 113 0 -0.35 +Adsorbate-atom-charge: 113 1 0.7 +Adsorbate-atom-charge: 113 2 -0.35 +Adsorbate-atom-charge: 114 0 -0.35 +Adsorbate-atom-charge: 114 1 0.7 +Adsorbate-atom-charge: 114 2 -0.35 +Adsorbate-atom-charge: 115 0 -0.35 +Adsorbate-atom-charge: 115 1 0.7 +Adsorbate-atom-charge: 115 2 -0.35 +Adsorbate-atom-charge: 116 0 -0.35 +Adsorbate-atom-charge: 116 1 0.7 +Adsorbate-atom-charge: 116 2 -0.35 +Adsorbate-atom-charge: 117 0 -0.35 +Adsorbate-atom-charge: 117 1 0.7 +Adsorbate-atom-charge: 117 2 -0.35 +Adsorbate-atom-charge: 118 0 -0.35 +Adsorbate-atom-charge: 118 1 0.7 +Adsorbate-atom-charge: 118 2 -0.35 +Adsorbate-atom-charge: 119 0 -0.35 +Adsorbate-atom-charge: 119 1 0.7 +Adsorbate-atom-charge: 119 2 -0.35 +Adsorbate-atom-charge: 120 0 -0.35 +Adsorbate-atom-charge: 120 1 0.7 +Adsorbate-atom-charge: 120 2 -0.35 +Adsorbate-atom-charge: 121 0 -0.35 +Adsorbate-atom-charge: 121 1 0.7 +Adsorbate-atom-charge: 121 2 -0.35 +Adsorbate-atom-charge: 122 0 -0.35 +Adsorbate-atom-charge: 122 1 0.7 +Adsorbate-atom-charge: 122 2 -0.35 +Adsorbate-atom-charge: 123 0 -0.35 +Adsorbate-atom-charge: 123 1 0.7 +Adsorbate-atom-charge: 123 2 -0.35 +Adsorbate-atom-charge: 124 0 -0.35 +Adsorbate-atom-charge: 124 1 0.7 +Adsorbate-atom-charge: 124 2 -0.35 +Adsorbate-atom-charge: 125 0 -0.35 +Adsorbate-atom-charge: 125 1 0.7 +Adsorbate-atom-charge: 125 2 -0.35 +Adsorbate-atom-charge: 126 0 -0.35 +Adsorbate-atom-charge: 126 1 0.7 +Adsorbate-atom-charge: 126 2 -0.35 +Adsorbate-atom-charge: 127 0 -0.35 +Adsorbate-atom-charge: 127 1 0.7 +Adsorbate-atom-charge: 127 2 -0.35 +Adsorbate-atom-charge: 128 0 -0.35 +Adsorbate-atom-charge: 128 1 0.7 +Adsorbate-atom-charge: 128 2 -0.35 +Adsorbate-atom-charge: 129 0 -0.35 +Adsorbate-atom-charge: 129 1 0.7 +Adsorbate-atom-charge: 129 2 -0.35 +Adsorbate-atom-charge: 130 0 -0.35 +Adsorbate-atom-charge: 130 1 0.7 +Adsorbate-atom-charge: 130 2 -0.35 +Adsorbate-atom-charge: 131 0 -0.35 +Adsorbate-atom-charge: 131 1 0.7 +Adsorbate-atom-charge: 131 2 -0.35 +Adsorbate-atom-charge: 132 0 -0.35 +Adsorbate-atom-charge: 132 1 0.7 +Adsorbate-atom-charge: 132 2 -0.35 +Adsorbate-atom-charge: 133 0 -0.35 +Adsorbate-atom-charge: 133 1 0.7 +Adsorbate-atom-charge: 133 2 -0.35 +Adsorbate-atom-charge: 134 0 -0.35 +Adsorbate-atom-charge: 134 1 0.7 +Adsorbate-atom-charge: 134 2 -0.35 +Adsorbate-atom-charge: 135 0 -0.35 +Adsorbate-atom-charge: 135 1 0.7 +Adsorbate-atom-charge: 135 2 -0.35 +Adsorbate-atom-charge: 136 0 -0.35 +Adsorbate-atom-charge: 136 1 0.7 +Adsorbate-atom-charge: 136 2 -0.35 +Adsorbate-atom-charge: 137 0 -0.35 +Adsorbate-atom-charge: 137 1 0.7 +Adsorbate-atom-charge: 137 2 -0.35 +Adsorbate-atom-charge: 138 0 -0.35 +Adsorbate-atom-charge: 138 1 0.7 +Adsorbate-atom-charge: 138 2 -0.35 +Adsorbate-atom-charge: 139 0 -0.35 +Adsorbate-atom-charge: 139 1 0.7 +Adsorbate-atom-charge: 139 2 -0.35 +Adsorbate-atom-charge: 140 0 -0.35 +Adsorbate-atom-charge: 140 1 0.7 +Adsorbate-atom-charge: 140 2 -0.35 +Adsorbate-atom-charge: 141 0 -0.35 +Adsorbate-atom-charge: 141 1 0.7 +Adsorbate-atom-charge: 141 2 -0.35 +Adsorbate-atom-charge: 142 0 -0.35 +Adsorbate-atom-charge: 142 1 0.7 +Adsorbate-atom-charge: 142 2 -0.35 +Adsorbate-atom-charge: 143 0 -0.35 +Adsorbate-atom-charge: 143 1 0.7 +Adsorbate-atom-charge: 143 2 -0.35 +Adsorbate-atom-charge: 144 0 -0.35 +Adsorbate-atom-charge: 144 1 0.7 +Adsorbate-atom-charge: 144 2 -0.35 +Adsorbate-atom-charge: 145 0 -0.35 +Adsorbate-atom-charge: 145 1 0.7 +Adsorbate-atom-charge: 145 2 -0.35 +Adsorbate-atom-charge: 146 0 -0.35 +Adsorbate-atom-charge: 146 1 0.7 +Adsorbate-atom-charge: 146 2 -0.35 +Adsorbate-atom-charge: 147 0 -0.35 +Adsorbate-atom-charge: 147 1 0.7 +Adsorbate-atom-charge: 147 2 -0.35 +Adsorbate-atom-charge: 148 0 -0.35 +Adsorbate-atom-charge: 148 1 0.7 +Adsorbate-atom-charge: 148 2 -0.35 +Adsorbate-atom-charge: 149 0 -0.35 +Adsorbate-atom-charge: 149 1 0.7 +Adsorbate-atom-charge: 149 2 -0.35 +Adsorbate-atom-charge: 150 0 -0.35 +Adsorbate-atom-charge: 150 1 0.7 +Adsorbate-atom-charge: 150 2 -0.35 +Adsorbate-atom-charge: 151 0 -0.35 +Adsorbate-atom-charge: 151 1 0.7 +Adsorbate-atom-charge: 151 2 -0.35 +Adsorbate-atom-charge: 152 0 -0.35 +Adsorbate-atom-charge: 152 1 0.7 +Adsorbate-atom-charge: 152 2 -0.35 +Adsorbate-atom-charge: 153 0 -0.35 +Adsorbate-atom-charge: 153 1 0.7 +Adsorbate-atom-charge: 153 2 -0.35 +Adsorbate-atom-charge: 154 0 -0.35 +Adsorbate-atom-charge: 154 1 0.7 +Adsorbate-atom-charge: 154 2 -0.35 +Adsorbate-atom-charge: 155 0 -0.35 +Adsorbate-atom-charge: 155 1 0.7 +Adsorbate-atom-charge: 155 2 -0.35 +Adsorbate-atom-charge: 156 0 -0.35 +Adsorbate-atom-charge: 156 1 0.7 +Adsorbate-atom-charge: 156 2 -0.35 +Adsorbate-atom-charge: 157 0 -0.35 +Adsorbate-atom-charge: 157 1 0.7 +Adsorbate-atom-charge: 157 2 -0.35 +Adsorbate-atom-charge: 158 0 -0.35 +Adsorbate-atom-charge: 158 1 0.7 +Adsorbate-atom-charge: 158 2 -0.35 +Adsorbate-atom-charge: 159 0 -0.35 +Adsorbate-atom-charge: 159 1 0.7 +Adsorbate-atom-charge: 159 2 -0.35 +Adsorbate-atom-charge: 160 0 -0.35 +Adsorbate-atom-charge: 160 1 0.7 +Adsorbate-atom-charge: 160 2 -0.35 +Adsorbate-atom-charge: 161 0 -0.35 +Adsorbate-atom-charge: 161 1 0.7 +Adsorbate-atom-charge: 161 2 -0.35 +Adsorbate-atom-charge: 162 0 -0.35 +Adsorbate-atom-charge: 162 1 0.7 +Adsorbate-atom-charge: 162 2 -0.35 +Adsorbate-atom-charge: 163 0 -0.35 +Adsorbate-atom-charge: 163 1 0.7 +Adsorbate-atom-charge: 163 2 -0.35 +Adsorbate-atom-charge: 164 0 -0.35 +Adsorbate-atom-charge: 164 1 0.7 +Adsorbate-atom-charge: 164 2 -0.35 +Adsorbate-atom-charge: 165 0 -0.35 +Adsorbate-atom-charge: 165 1 0.7 +Adsorbate-atom-charge: 165 2 -0.35 +Adsorbate-atom-scaling: 0 0 1 +Adsorbate-atom-scaling: 0 1 1 +Adsorbate-atom-scaling: 0 2 1 +Adsorbate-atom-scaling: 1 0 1 +Adsorbate-atom-scaling: 1 1 1 +Adsorbate-atom-scaling: 1 2 1 +Adsorbate-atom-scaling: 2 0 1 +Adsorbate-atom-scaling: 2 1 1 +Adsorbate-atom-scaling: 2 2 1 +Adsorbate-atom-scaling: 3 0 1 +Adsorbate-atom-scaling: 3 1 1 +Adsorbate-atom-scaling: 3 2 1 +Adsorbate-atom-scaling: 4 0 1 +Adsorbate-atom-scaling: 4 1 1 +Adsorbate-atom-scaling: 4 2 1 +Adsorbate-atom-scaling: 5 0 1 +Adsorbate-atom-scaling: 5 1 1 +Adsorbate-atom-scaling: 5 2 1 +Adsorbate-atom-scaling: 6 0 1 +Adsorbate-atom-scaling: 6 1 1 +Adsorbate-atom-scaling: 6 2 1 +Adsorbate-atom-scaling: 7 0 1 +Adsorbate-atom-scaling: 7 1 1 +Adsorbate-atom-scaling: 7 2 1 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a/Examples/NVT-Gibbs/Restart/System_1/restartfile +++ b/Examples/NVT-Gibbs/Restart/System_1/restartfile @@ -1,15 +1,15 @@ Cell info: ======================================================================== number-of-unit-cells: 1 1 1 -unit-cell-vector-a: 38.3703 0 0 -unit-cell-vector-b: 2.34951e-15 38.3703 0 -unit-cell-vector-c: 2.34951e-15 2.34951e-15 38.3703 +unit-cell-vector-a: 71.2744 0 0 +unit-cell-vector-b: 4.3643e-15 71.2744 0 +unit-cell-vector-c: 4.3643e-15 4.3643e-15 71.2744 -cell-vector-a: 38.3703 0 0 -cell-vector-b: 2.34951e-15 38.3703 0 -cell-vector-c: 2.34951e-15 2.34951e-15 38.3703 +cell-vector-a: 71.2744 0 0 +cell-vector-b: 4.3643e-15 71.2744 0 +cell-vector-c: 4.3643e-15 4.3643e-15 71.2744 -cell-lengths: 38.3703 38.3703 38.3703 +cell-lengths: 71.2744 71.2744 71.2744 cell-angles: 90 90 90 @@ -27,1815 +27,570 @@ Target-box-shape-change: 0.500000 Target-Gibbs-volume-change: 0.500000 -Components: 1 (Adsorbates 599, Cations 0) +Components: 1 (Adsorbates 184, Cations 0) ======================================================================== Components 0 (CO2) -Maximum-translation-change component 0: 3.61 3.61 3.61 +Maximum-translation-change component 0: 5 5 5 Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 -Maximum-rotation-change component 0: 0.577251 0.577251 0.577251 +Maximum-rotation-change component 0: 1.38922 1.38922 1.38922 Reactions: 0 -Component: 0 Adsorbate 599 molecules of CO2 +Component: 0 Adsorbate 184 molecules of CO2 ------------------------------------------------------------------------ -Adsorbate-atom-position: 0 0 17.2628418048563 29.3881497293553 33.6144747200846 -Adsorbate-atom-position: 0 1 16.2269253302789 29.8290792468101 33.8938637290598 -Adsorbate-atom-position: 0 2 15.1910088557014 30.2700087642648 34.1732527380349 -Adsorbate-atom-position: 1 0 34.9956421663493 22.1301918242482 28.9889949614898 -Adsorbate-atom-position: 1 1 33.9425571224982 21.688632457415 28.7849429681672 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-Adsorbate-atom-charge: 53 2 -0.3256 -Adsorbate-atom-charge: 54 0 -0.3256 -Adsorbate-atom-charge: 54 1 0.6512 -Adsorbate-atom-charge: 54 2 -0.3256 -Adsorbate-atom-charge: 55 0 -0.3256 -Adsorbate-atom-charge: 55 1 0.6512 -Adsorbate-atom-charge: 55 2 -0.3256 -Adsorbate-atom-charge: 56 0 -0.3256 -Adsorbate-atom-charge: 56 1 0.6512 -Adsorbate-atom-charge: 56 2 -0.3256 -Adsorbate-atom-charge: 57 0 -0.3256 -Adsorbate-atom-charge: 57 1 0.6512 -Adsorbate-atom-charge: 57 2 -0.3256 -Adsorbate-atom-charge: 58 0 -0.3256 -Adsorbate-atom-charge: 58 1 0.6512 -Adsorbate-atom-charge: 58 2 -0.3256 -Adsorbate-atom-charge: 59 0 -0.3256 -Adsorbate-atom-charge: 59 1 0.6512 -Adsorbate-atom-charge: 59 2 -0.3256 -Adsorbate-atom-charge: 60 0 -0.3256 -Adsorbate-atom-charge: 60 1 0.6512 -Adsorbate-atom-charge: 60 2 -0.3256 -Adsorbate-atom-charge: 61 0 -0.3256 -Adsorbate-atom-charge: 61 1 0.6512 -Adsorbate-atom-charge: 61 2 -0.3256 -Adsorbate-atom-charge: 62 0 -0.3256 -Adsorbate-atom-charge: 62 1 0.6512 -Adsorbate-atom-charge: 62 2 -0.3256 -Adsorbate-atom-charge: 63 0 -0.3256 -Adsorbate-atom-charge: 63 1 0.6512 -Adsorbate-atom-charge: 63 2 -0.3256 -Adsorbate-atom-charge: 64 0 -0.3256 -Adsorbate-atom-charge: 64 1 0.6512 -Adsorbate-atom-charge: 64 2 -0.3256 -Adsorbate-atom-charge: 65 0 -0.3256 -Adsorbate-atom-charge: 65 1 0.6512 -Adsorbate-atom-charge: 65 2 -0.3256 -Adsorbate-atom-charge: 66 0 -0.3256 -Adsorbate-atom-charge: 66 1 0.6512 -Adsorbate-atom-charge: 66 2 -0.3256 -Adsorbate-atom-charge: 67 0 -0.3256 -Adsorbate-atom-charge: 67 1 0.6512 -Adsorbate-atom-charge: 67 2 -0.3256 -Adsorbate-atom-charge: 68 0 -0.3256 -Adsorbate-atom-charge: 68 1 0.6512 -Adsorbate-atom-charge: 68 2 -0.3256 -Adsorbate-atom-charge: 69 0 -0.3256 -Adsorbate-atom-charge: 69 1 0.6512 -Adsorbate-atom-charge: 69 2 -0.3256 -Adsorbate-atom-charge: 70 0 -0.3256 -Adsorbate-atom-charge: 70 1 0.6512 -Adsorbate-atom-charge: 70 2 -0.3256 -Adsorbate-atom-charge: 71 0 -0.3256 -Adsorbate-atom-charge: 71 1 0.6512 -Adsorbate-atom-charge: 71 2 -0.3256 -Adsorbate-atom-charge: 72 0 -0.3256 -Adsorbate-atom-charge: 72 1 0.6512 -Adsorbate-atom-charge: 72 2 -0.3256 -Adsorbate-atom-charge: 73 0 -0.3256 -Adsorbate-atom-charge: 73 1 0.6512 -Adsorbate-atom-charge: 73 2 -0.3256 -Adsorbate-atom-charge: 74 0 -0.3256 -Adsorbate-atom-charge: 74 1 0.6512 -Adsorbate-atom-charge: 74 2 -0.3256 -Adsorbate-atom-charge: 75 0 -0.3256 -Adsorbate-atom-charge: 75 1 0.6512 -Adsorbate-atom-charge: 75 2 -0.3256 -Adsorbate-atom-charge: 76 0 -0.3256 -Adsorbate-atom-charge: 76 1 0.6512 -Adsorbate-atom-charge: 76 2 -0.3256 -Adsorbate-atom-charge: 77 0 -0.3256 -Adsorbate-atom-charge: 77 1 0.6512 -Adsorbate-atom-charge: 77 2 -0.3256 -Adsorbate-atom-charge: 78 0 -0.3256 -Adsorbate-atom-charge: 78 1 0.6512 -Adsorbate-atom-charge: 78 2 -0.3256 -Adsorbate-atom-charge: 79 0 -0.3256 -Adsorbate-atom-charge: 79 1 0.6512 -Adsorbate-atom-charge: 79 2 -0.3256 -Adsorbate-atom-charge: 80 0 -0.3256 -Adsorbate-atom-charge: 80 1 0.6512 -Adsorbate-atom-charge: 80 2 -0.3256 -Adsorbate-atom-charge: 81 0 -0.3256 -Adsorbate-atom-charge: 81 1 0.6512 -Adsorbate-atom-charge: 81 2 -0.3256 -Adsorbate-atom-charge: 82 0 -0.3256 -Adsorbate-atom-charge: 82 1 0.6512 -Adsorbate-atom-charge: 82 2 -0.3256 -Adsorbate-atom-charge: 83 0 -0.3256 -Adsorbate-atom-charge: 83 1 0.6512 -Adsorbate-atom-charge: 83 2 -0.3256 -Adsorbate-atom-charge: 84 0 -0.3256 -Adsorbate-atom-charge: 84 1 0.6512 -Adsorbate-atom-charge: 84 2 -0.3256 -Adsorbate-atom-charge: 85 0 -0.3256 -Adsorbate-atom-charge: 85 1 0.6512 -Adsorbate-atom-charge: 85 2 -0.3256 -Adsorbate-atom-charge: 86 0 -0.3256 -Adsorbate-atom-charge: 86 1 0.6512 -Adsorbate-atom-charge: 86 2 -0.3256 -Adsorbate-atom-charge: 87 0 -0.3256 -Adsorbate-atom-charge: 87 1 0.6512 -Adsorbate-atom-charge: 87 2 -0.3256 -Adsorbate-atom-charge: 88 0 -0.3256 -Adsorbate-atom-charge: 88 1 0.6512 -Adsorbate-atom-charge: 88 2 -0.3256 -Adsorbate-atom-charge: 89 0 -0.3256 -Adsorbate-atom-charge: 89 1 0.6512 -Adsorbate-atom-charge: 89 2 -0.3256 -Adsorbate-atom-charge: 90 0 -0.3256 -Adsorbate-atom-charge: 90 1 0.6512 -Adsorbate-atom-charge: 90 2 -0.3256 -Adsorbate-atom-charge: 91 0 -0.3256 -Adsorbate-atom-charge: 91 1 0.6512 -Adsorbate-atom-charge: 91 2 -0.3256 -Adsorbate-atom-charge: 92 0 -0.3256 -Adsorbate-atom-charge: 92 1 0.6512 -Adsorbate-atom-charge: 92 2 -0.3256 -Adsorbate-atom-charge: 93 0 -0.3256 -Adsorbate-atom-charge: 93 1 0.6512 -Adsorbate-atom-charge: 93 2 -0.3256 -Adsorbate-atom-charge: 94 0 -0.3256 -Adsorbate-atom-charge: 94 1 0.6512 -Adsorbate-atom-charge: 94 2 -0.3256 -Adsorbate-atom-charge: 95 0 -0.3256 -Adsorbate-atom-charge: 95 1 0.6512 -Adsorbate-atom-charge: 95 2 -0.3256 -Adsorbate-atom-charge: 96 0 -0.3256 -Adsorbate-atom-charge: 96 1 0.6512 -Adsorbate-atom-charge: 96 2 -0.3256 -Adsorbate-atom-charge: 97 0 -0.3256 -Adsorbate-atom-charge: 97 1 0.6512 -Adsorbate-atom-charge: 97 2 -0.3256 -Adsorbate-atom-charge: 98 0 -0.3256 -Adsorbate-atom-charge: 98 1 0.6512 -Adsorbate-atom-charge: 98 2 -0.3256 -Adsorbate-atom-charge: 99 0 -0.3256 -Adsorbate-atom-charge: 99 1 0.6512 -Adsorbate-atom-charge: 99 2 -0.3256 -Adsorbate-atom-charge: 100 0 -0.3256 -Adsorbate-atom-charge: 100 1 0.6512 -Adsorbate-atom-charge: 100 2 -0.3256 -Adsorbate-atom-charge: 101 0 -0.3256 -Adsorbate-atom-charge: 101 1 0.6512 -Adsorbate-atom-charge: 101 2 -0.3256 -Adsorbate-atom-charge: 102 0 -0.3256 -Adsorbate-atom-charge: 102 1 0.6512 -Adsorbate-atom-charge: 102 2 -0.3256 -Adsorbate-atom-charge: 103 0 -0.3256 -Adsorbate-atom-charge: 103 1 0.6512 -Adsorbate-atom-charge: 103 2 -0.3256 -Adsorbate-atom-charge: 104 0 -0.3256 -Adsorbate-atom-charge: 104 1 0.6512 -Adsorbate-atom-charge: 104 2 -0.3256 -Adsorbate-atom-charge: 105 0 -0.3256 -Adsorbate-atom-charge: 105 1 0.6512 -Adsorbate-atom-charge: 105 2 -0.3256 -Adsorbate-atom-charge: 106 0 -0.3256 -Adsorbate-atom-charge: 106 1 0.6512 -Adsorbate-atom-charge: 106 2 -0.3256 -Adsorbate-atom-charge: 107 0 -0.3256 -Adsorbate-atom-charge: 107 1 0.6512 -Adsorbate-atom-charge: 107 2 -0.3256 -Adsorbate-atom-charge: 108 0 -0.3256 -Adsorbate-atom-charge: 108 1 0.6512 -Adsorbate-atom-charge: 108 2 -0.3256 -Adsorbate-atom-charge: 109 0 -0.3256 -Adsorbate-atom-charge: 109 1 0.6512 -Adsorbate-atom-charge: 109 2 -0.3256 -Adsorbate-atom-charge: 110 0 -0.3256 -Adsorbate-atom-charge: 110 1 0.6512 -Adsorbate-atom-charge: 110 2 -0.3256 -Adsorbate-atom-charge: 111 0 -0.3256 -Adsorbate-atom-charge: 111 1 0.6512 -Adsorbate-atom-charge: 111 2 -0.3256 -Adsorbate-atom-charge: 112 0 -0.3256 -Adsorbate-atom-charge: 112 1 0.6512 -Adsorbate-atom-charge: 112 2 -0.3256 -Adsorbate-atom-charge: 113 0 -0.3256 -Adsorbate-atom-charge: 113 1 0.6512 -Adsorbate-atom-charge: 113 2 -0.3256 -Adsorbate-atom-charge: 114 0 -0.3256 -Adsorbate-atom-charge: 114 1 0.6512 -Adsorbate-atom-charge: 114 2 -0.3256 -Adsorbate-atom-charge: 115 0 -0.3256 -Adsorbate-atom-charge: 115 1 0.6512 -Adsorbate-atom-charge: 115 2 -0.3256 -Adsorbate-atom-charge: 116 0 -0.3256 -Adsorbate-atom-charge: 116 1 0.6512 -Adsorbate-atom-charge: 116 2 -0.3256 -Adsorbate-atom-charge: 117 0 -0.3256 -Adsorbate-atom-charge: 117 1 0.6512 -Adsorbate-atom-charge: 117 2 -0.3256 -Adsorbate-atom-charge: 118 0 -0.3256 -Adsorbate-atom-charge: 118 1 0.6512 -Adsorbate-atom-charge: 118 2 -0.3256 -Adsorbate-atom-charge: 119 0 -0.3256 -Adsorbate-atom-charge: 119 1 0.6512 -Adsorbate-atom-charge: 119 2 -0.3256 -Adsorbate-atom-charge: 120 0 -0.3256 -Adsorbate-atom-charge: 120 1 0.6512 -Adsorbate-atom-charge: 120 2 -0.3256 -Adsorbate-atom-charge: 121 0 -0.3256 -Adsorbate-atom-charge: 121 1 0.6512 -Adsorbate-atom-charge: 121 2 -0.3256 -Adsorbate-atom-charge: 122 0 -0.3256 -Adsorbate-atom-charge: 122 1 0.6512 -Adsorbate-atom-charge: 122 2 -0.3256 -Adsorbate-atom-charge: 123 0 -0.3256 -Adsorbate-atom-charge: 123 1 0.6512 -Adsorbate-atom-charge: 123 2 -0.3256 -Adsorbate-atom-charge: 124 0 -0.3256 -Adsorbate-atom-charge: 124 1 0.6512 -Adsorbate-atom-charge: 124 2 -0.3256 -Adsorbate-atom-charge: 125 0 -0.3256 -Adsorbate-atom-charge: 125 1 0.6512 -Adsorbate-atom-charge: 125 2 -0.3256 -Adsorbate-atom-charge: 126 0 -0.3256 -Adsorbate-atom-charge: 126 1 0.6512 -Adsorbate-atom-charge: 126 2 -0.3256 -Adsorbate-atom-charge: 127 0 -0.3256 -Adsorbate-atom-charge: 127 1 0.6512 -Adsorbate-atom-charge: 127 2 -0.3256 -Adsorbate-atom-charge: 128 0 -0.3256 -Adsorbate-atom-charge: 128 1 0.6512 -Adsorbate-atom-charge: 128 2 -0.3256 -Adsorbate-atom-charge: 129 0 -0.3256 -Adsorbate-atom-charge: 129 1 0.6512 -Adsorbate-atom-charge: 129 2 -0.3256 -Adsorbate-atom-charge: 130 0 -0.3256 -Adsorbate-atom-charge: 130 1 0.6512 -Adsorbate-atom-charge: 130 2 -0.3256 -Adsorbate-atom-charge: 131 0 -0.3256 -Adsorbate-atom-charge: 131 1 0.6512 -Adsorbate-atom-charge: 131 2 -0.3256 -Adsorbate-atom-charge: 132 0 -0.3256 -Adsorbate-atom-charge: 132 1 0.6512 -Adsorbate-atom-charge: 132 2 -0.3256 -Adsorbate-atom-charge: 133 0 -0.3256 -Adsorbate-atom-charge: 133 1 0.6512 -Adsorbate-atom-charge: 133 2 -0.3256 -Adsorbate-atom-charge: 134 0 -0.3256 -Adsorbate-atom-charge: 134 1 0.6512 -Adsorbate-atom-charge: 134 2 -0.3256 -Adsorbate-atom-charge: 135 0 -0.3256 -Adsorbate-atom-charge: 135 1 0.6512 -Adsorbate-atom-charge: 135 2 -0.3256 -Adsorbate-atom-charge: 136 0 -0.3256 -Adsorbate-atom-charge: 136 1 0.6512 -Adsorbate-atom-charge: 136 2 -0.3256 -Adsorbate-atom-charge: 137 0 -0.3256 -Adsorbate-atom-charge: 137 1 0.6512 -Adsorbate-atom-charge: 137 2 -0.3256 -Adsorbate-atom-charge: 138 0 -0.3256 -Adsorbate-atom-charge: 138 1 0.6512 -Adsorbate-atom-charge: 138 2 -0.3256 -Adsorbate-atom-charge: 139 0 -0.3256 -Adsorbate-atom-charge: 139 1 0.6512 -Adsorbate-atom-charge: 139 2 -0.3256 -Adsorbate-atom-charge: 140 0 -0.3256 -Adsorbate-atom-charge: 140 1 0.6512 -Adsorbate-atom-charge: 140 2 -0.3256 -Adsorbate-atom-charge: 141 0 -0.3256 -Adsorbate-atom-charge: 141 1 0.6512 -Adsorbate-atom-charge: 141 2 -0.3256 -Adsorbate-atom-charge: 142 0 -0.3256 -Adsorbate-atom-charge: 142 1 0.6512 -Adsorbate-atom-charge: 142 2 -0.3256 -Adsorbate-atom-charge: 143 0 -0.3256 -Adsorbate-atom-charge: 143 1 0.6512 -Adsorbate-atom-charge: 143 2 -0.3256 -Adsorbate-atom-charge: 144 0 -0.3256 -Adsorbate-atom-charge: 144 1 0.6512 -Adsorbate-atom-charge: 144 2 -0.3256 -Adsorbate-atom-charge: 145 0 -0.3256 -Adsorbate-atom-charge: 145 1 0.6512 -Adsorbate-atom-charge: 145 2 -0.3256 -Adsorbate-atom-charge: 146 0 -0.3256 -Adsorbate-atom-charge: 146 1 0.6512 -Adsorbate-atom-charge: 146 2 -0.3256 -Adsorbate-atom-charge: 147 0 -0.3256 -Adsorbate-atom-charge: 147 1 0.6512 -Adsorbate-atom-charge: 147 2 -0.3256 -Adsorbate-atom-charge: 148 0 -0.3256 -Adsorbate-atom-charge: 148 1 0.6512 -Adsorbate-atom-charge: 148 2 -0.3256 -Adsorbate-atom-charge: 149 0 -0.3256 -Adsorbate-atom-charge: 149 1 0.6512 -Adsorbate-atom-charge: 149 2 -0.3256 -Adsorbate-atom-charge: 150 0 -0.3256 -Adsorbate-atom-charge: 150 1 0.6512 -Adsorbate-atom-charge: 150 2 -0.3256 -Adsorbate-atom-charge: 151 0 -0.3256 -Adsorbate-atom-charge: 151 1 0.6512 -Adsorbate-atom-charge: 151 2 -0.3256 -Adsorbate-atom-charge: 152 0 -0.3256 -Adsorbate-atom-charge: 152 1 0.6512 -Adsorbate-atom-charge: 152 2 -0.3256 -Adsorbate-atom-charge: 153 0 -0.3256 -Adsorbate-atom-charge: 153 1 0.6512 -Adsorbate-atom-charge: 153 2 -0.3256 -Adsorbate-atom-charge: 154 0 -0.3256 -Adsorbate-atom-charge: 154 1 0.6512 -Adsorbate-atom-charge: 154 2 -0.3256 -Adsorbate-atom-charge: 155 0 -0.3256 -Adsorbate-atom-charge: 155 1 0.6512 -Adsorbate-atom-charge: 155 2 -0.3256 -Adsorbate-atom-charge: 156 0 -0.3256 -Adsorbate-atom-charge: 156 1 0.6512 -Adsorbate-atom-charge: 156 2 -0.3256 -Adsorbate-atom-charge: 157 0 -0.3256 -Adsorbate-atom-charge: 157 1 0.6512 -Adsorbate-atom-charge: 157 2 -0.3256 -Adsorbate-atom-charge: 158 0 -0.3256 -Adsorbate-atom-charge: 158 1 0.6512 -Adsorbate-atom-charge: 158 2 -0.3256 -Adsorbate-atom-charge: 159 0 -0.3256 -Adsorbate-atom-charge: 159 1 0.6512 -Adsorbate-atom-charge: 159 2 -0.3256 -Adsorbate-atom-charge: 160 0 -0.3256 -Adsorbate-atom-charge: 160 1 0.6512 -Adsorbate-atom-charge: 160 2 -0.3256 -Adsorbate-atom-charge: 161 0 -0.3256 -Adsorbate-atom-charge: 161 1 0.6512 -Adsorbate-atom-charge: 161 2 -0.3256 -Adsorbate-atom-charge: 162 0 -0.3256 -Adsorbate-atom-charge: 162 1 0.6512 -Adsorbate-atom-charge: 162 2 -0.3256 -Adsorbate-atom-charge: 163 0 -0.3256 -Adsorbate-atom-charge: 163 1 0.6512 -Adsorbate-atom-charge: 163 2 -0.3256 -Adsorbate-atom-charge: 164 0 -0.3256 -Adsorbate-atom-charge: 164 1 0.6512 -Adsorbate-atom-charge: 164 2 -0.3256 -Adsorbate-atom-charge: 165 0 -0.3256 -Adsorbate-atom-charge: 165 1 0.6512 -Adsorbate-atom-charge: 165 2 -0.3256 -Adsorbate-atom-charge: 166 0 -0.3256 -Adsorbate-atom-charge: 166 1 0.6512 -Adsorbate-atom-charge: 166 2 -0.3256 -Adsorbate-atom-charge: 167 0 -0.3256 -Adsorbate-atom-charge: 167 1 0.6512 -Adsorbate-atom-charge: 167 2 -0.3256 -Adsorbate-atom-charge: 168 0 -0.3256 -Adsorbate-atom-charge: 168 1 0.6512 -Adsorbate-atom-charge: 168 2 -0.3256 -Adsorbate-atom-charge: 169 0 -0.3256 -Adsorbate-atom-charge: 169 1 0.6512 -Adsorbate-atom-charge: 169 2 -0.3256 -Adsorbate-atom-charge: 170 0 -0.3256 -Adsorbate-atom-charge: 170 1 0.6512 -Adsorbate-atom-charge: 170 2 -0.3256 -Adsorbate-atom-charge: 171 0 -0.3256 -Adsorbate-atom-charge: 171 1 0.6512 -Adsorbate-atom-charge: 171 2 -0.3256 -Adsorbate-atom-charge: 172 0 -0.3256 -Adsorbate-atom-charge: 172 1 0.6512 -Adsorbate-atom-charge: 172 2 -0.3256 -Adsorbate-atom-charge: 173 0 -0.3256 -Adsorbate-atom-charge: 173 1 0.6512 -Adsorbate-atom-charge: 173 2 -0.3256 -Adsorbate-atom-charge: 174 0 -0.3256 -Adsorbate-atom-charge: 174 1 0.6512 -Adsorbate-atom-charge: 174 2 -0.3256 -Adsorbate-atom-charge: 175 0 -0.3256 -Adsorbate-atom-charge: 175 1 0.6512 -Adsorbate-atom-charge: 175 2 -0.3256 -Adsorbate-atom-charge: 176 0 -0.3256 -Adsorbate-atom-charge: 176 1 0.6512 -Adsorbate-atom-charge: 176 2 -0.3256 -Adsorbate-atom-charge: 177 0 -0.3256 -Adsorbate-atom-charge: 177 1 0.6512 -Adsorbate-atom-charge: 177 2 -0.3256 -Adsorbate-atom-charge: 178 0 -0.3256 -Adsorbate-atom-charge: 178 1 0.6512 -Adsorbate-atom-charge: 178 2 -0.3256 -Adsorbate-atom-charge: 179 0 -0.3256 -Adsorbate-atom-charge: 179 1 0.6512 -Adsorbate-atom-charge: 179 2 -0.3256 -Adsorbate-atom-charge: 180 0 -0.3256 -Adsorbate-atom-charge: 180 1 0.6512 -Adsorbate-atom-charge: 180 2 -0.3256 -Adsorbate-atom-charge: 181 0 -0.3256 -Adsorbate-atom-charge: 181 1 0.6512 -Adsorbate-atom-charge: 181 2 -0.3256 -Adsorbate-atom-charge: 182 0 -0.3256 -Adsorbate-atom-charge: 182 1 0.6512 -Adsorbate-atom-charge: 182 2 -0.3256 -Adsorbate-atom-charge: 183 0 -0.3256 -Adsorbate-atom-charge: 183 1 0.6512 -Adsorbate-atom-charge: 183 2 -0.3256 -Adsorbate-atom-charge: 184 0 -0.3256 -Adsorbate-atom-charge: 184 1 0.6512 -Adsorbate-atom-charge: 184 2 -0.3256 -Adsorbate-atom-charge: 185 0 -0.3256 -Adsorbate-atom-charge: 185 1 0.6512 -Adsorbate-atom-charge: 185 2 -0.3256 -Adsorbate-atom-charge: 186 0 -0.3256 -Adsorbate-atom-charge: 186 1 0.6512 -Adsorbate-atom-charge: 186 2 -0.3256 -Adsorbate-atom-charge: 187 0 -0.3256 -Adsorbate-atom-charge: 187 1 0.6512 -Adsorbate-atom-charge: 187 2 -0.3256 -Adsorbate-atom-charge: 188 0 -0.3256 -Adsorbate-atom-charge: 188 1 0.6512 -Adsorbate-atom-charge: 188 2 -0.3256 -Adsorbate-atom-charge: 189 0 -0.3256 -Adsorbate-atom-charge: 189 1 0.6512 -Adsorbate-atom-charge: 189 2 -0.3256 -Adsorbate-atom-charge: 190 0 -0.3256 -Adsorbate-atom-charge: 190 1 0.6512 -Adsorbate-atom-charge: 190 2 -0.3256 -Adsorbate-atom-charge: 191 0 -0.3256 -Adsorbate-atom-charge: 191 1 0.6512 -Adsorbate-atom-charge: 191 2 -0.3256 -Adsorbate-atom-charge: 192 0 -0.3256 -Adsorbate-atom-charge: 192 1 0.6512 -Adsorbate-atom-charge: 192 2 -0.3256 -Adsorbate-atom-charge: 193 0 -0.3256 -Adsorbate-atom-charge: 193 1 0.6512 -Adsorbate-atom-charge: 193 2 -0.3256 -Adsorbate-atom-charge: 194 0 -0.3256 -Adsorbate-atom-charge: 194 1 0.6512 -Adsorbate-atom-charge: 194 2 -0.3256 -Adsorbate-atom-charge: 195 0 -0.3256 -Adsorbate-atom-charge: 195 1 0.6512 -Adsorbate-atom-charge: 195 2 -0.3256 -Adsorbate-atom-charge: 196 0 -0.3256 -Adsorbate-atom-charge: 196 1 0.6512 -Adsorbate-atom-charge: 196 2 -0.3256 -Adsorbate-atom-charge: 197 0 -0.3256 -Adsorbate-atom-charge: 197 1 0.6512 -Adsorbate-atom-charge: 197 2 -0.3256 -Adsorbate-atom-charge: 198 0 -0.3256 -Adsorbate-atom-charge: 198 1 0.6512 -Adsorbate-atom-charge: 198 2 -0.3256 -Adsorbate-atom-charge: 199 0 -0.3256 -Adsorbate-atom-charge: 199 1 0.6512 -Adsorbate-atom-charge: 199 2 -0.3256 -Adsorbate-atom-charge: 200 0 -0.3256 -Adsorbate-atom-charge: 200 1 0.6512 -Adsorbate-atom-charge: 200 2 -0.3256 -Adsorbate-atom-charge: 201 0 -0.3256 -Adsorbate-atom-charge: 201 1 0.6512 -Adsorbate-atom-charge: 201 2 -0.3256 -Adsorbate-atom-charge: 202 0 -0.3256 -Adsorbate-atom-charge: 202 1 0.6512 -Adsorbate-atom-charge: 202 2 -0.3256 -Adsorbate-atom-charge: 203 0 -0.3256 -Adsorbate-atom-charge: 203 1 0.6512 -Adsorbate-atom-charge: 203 2 -0.3256 -Adsorbate-atom-charge: 204 0 -0.3256 -Adsorbate-atom-charge: 204 1 0.6512 -Adsorbate-atom-charge: 204 2 -0.3256 -Adsorbate-atom-charge: 205 0 -0.3256 -Adsorbate-atom-charge: 205 1 0.6512 -Adsorbate-atom-charge: 205 2 -0.3256 -Adsorbate-atom-charge: 206 0 -0.3256 -Adsorbate-atom-charge: 206 1 0.6512 -Adsorbate-atom-charge: 206 2 -0.3256 -Adsorbate-atom-charge: 207 0 -0.3256 -Adsorbate-atom-charge: 207 1 0.6512 -Adsorbate-atom-charge: 207 2 -0.3256 -Adsorbate-atom-charge: 208 0 -0.3256 -Adsorbate-atom-charge: 208 1 0.6512 -Adsorbate-atom-charge: 208 2 -0.3256 -Adsorbate-atom-charge: 209 0 -0.3256 -Adsorbate-atom-charge: 209 1 0.6512 -Adsorbate-atom-charge: 209 2 -0.3256 -Adsorbate-atom-charge: 210 0 -0.3256 -Adsorbate-atom-charge: 210 1 0.6512 -Adsorbate-atom-charge: 210 2 -0.3256 -Adsorbate-atom-charge: 211 0 -0.3256 -Adsorbate-atom-charge: 211 1 0.6512 -Adsorbate-atom-charge: 211 2 -0.3256 -Adsorbate-atom-charge: 212 0 -0.3256 -Adsorbate-atom-charge: 212 1 0.6512 -Adsorbate-atom-charge: 212 2 -0.3256 -Adsorbate-atom-charge: 213 0 -0.3256 -Adsorbate-atom-charge: 213 1 0.6512 -Adsorbate-atom-charge: 213 2 -0.3256 -Adsorbate-atom-charge: 214 0 -0.3256 -Adsorbate-atom-charge: 214 1 0.6512 -Adsorbate-atom-charge: 214 2 -0.3256 -Adsorbate-atom-charge: 215 0 -0.3256 -Adsorbate-atom-charge: 215 1 0.6512 -Adsorbate-atom-charge: 215 2 -0.3256 -Adsorbate-atom-charge: 216 0 -0.3256 -Adsorbate-atom-charge: 216 1 0.6512 -Adsorbate-atom-charge: 216 2 -0.3256 -Adsorbate-atom-charge: 217 0 -0.3256 -Adsorbate-atom-charge: 217 1 0.6512 -Adsorbate-atom-charge: 217 2 -0.3256 -Adsorbate-atom-charge: 218 0 -0.3256 -Adsorbate-atom-charge: 218 1 0.6512 -Adsorbate-atom-charge: 218 2 -0.3256 -Adsorbate-atom-charge: 219 0 -0.3256 -Adsorbate-atom-charge: 219 1 0.6512 -Adsorbate-atom-charge: 219 2 -0.3256 -Adsorbate-atom-charge: 220 0 -0.3256 -Adsorbate-atom-charge: 220 1 0.6512 -Adsorbate-atom-charge: 220 2 -0.3256 -Adsorbate-atom-charge: 221 0 -0.3256 -Adsorbate-atom-charge: 221 1 0.6512 -Adsorbate-atom-charge: 221 2 -0.3256 -Adsorbate-atom-charge: 222 0 -0.3256 -Adsorbate-atom-charge: 222 1 0.6512 -Adsorbate-atom-charge: 222 2 -0.3256 -Adsorbate-atom-charge: 223 0 -0.3256 -Adsorbate-atom-charge: 223 1 0.6512 -Adsorbate-atom-charge: 223 2 -0.3256 -Adsorbate-atom-charge: 224 0 -0.3256 -Adsorbate-atom-charge: 224 1 0.6512 -Adsorbate-atom-charge: 224 2 -0.3256 -Adsorbate-atom-charge: 225 0 -0.3256 -Adsorbate-atom-charge: 225 1 0.6512 -Adsorbate-atom-charge: 225 2 -0.3256 -Adsorbate-atom-charge: 226 0 -0.3256 -Adsorbate-atom-charge: 226 1 0.6512 -Adsorbate-atom-charge: 226 2 -0.3256 -Adsorbate-atom-charge: 227 0 -0.3256 -Adsorbate-atom-charge: 227 1 0.6512 -Adsorbate-atom-charge: 227 2 -0.3256 -Adsorbate-atom-charge: 228 0 -0.3256 -Adsorbate-atom-charge: 228 1 0.6512 -Adsorbate-atom-charge: 228 2 -0.3256 -Adsorbate-atom-charge: 229 0 -0.3256 -Adsorbate-atom-charge: 229 1 0.6512 -Adsorbate-atom-charge: 229 2 -0.3256 -Adsorbate-atom-charge: 230 0 -0.3256 -Adsorbate-atom-charge: 230 1 0.6512 -Adsorbate-atom-charge: 230 2 -0.3256 -Adsorbate-atom-charge: 231 0 -0.3256 -Adsorbate-atom-charge: 231 1 0.6512 -Adsorbate-atom-charge: 231 2 -0.3256 -Adsorbate-atom-charge: 232 0 -0.3256 -Adsorbate-atom-charge: 232 1 0.6512 -Adsorbate-atom-charge: 232 2 -0.3256 -Adsorbate-atom-charge: 233 0 -0.3256 -Adsorbate-atom-charge: 233 1 0.6512 -Adsorbate-atom-charge: 233 2 -0.3256 -Adsorbate-atom-charge: 234 0 -0.3256 -Adsorbate-atom-charge: 234 1 0.6512 -Adsorbate-atom-charge: 234 2 -0.3256 -Adsorbate-atom-charge: 235 0 -0.3256 -Adsorbate-atom-charge: 235 1 0.6512 -Adsorbate-atom-charge: 235 2 -0.3256 -Adsorbate-atom-charge: 236 0 -0.3256 -Adsorbate-atom-charge: 236 1 0.6512 -Adsorbate-atom-charge: 236 2 -0.3256 -Adsorbate-atom-charge: 237 0 -0.3256 -Adsorbate-atom-charge: 237 1 0.6512 -Adsorbate-atom-charge: 237 2 -0.3256 -Adsorbate-atom-charge: 238 0 -0.3256 -Adsorbate-atom-charge: 238 1 0.6512 -Adsorbate-atom-charge: 238 2 -0.3256 -Adsorbate-atom-charge: 239 0 -0.3256 -Adsorbate-atom-charge: 239 1 0.6512 -Adsorbate-atom-charge: 239 2 -0.3256 -Adsorbate-atom-charge: 240 0 -0.3256 -Adsorbate-atom-charge: 240 1 0.6512 -Adsorbate-atom-charge: 240 2 -0.3256 -Adsorbate-atom-charge: 241 0 -0.3256 -Adsorbate-atom-charge: 241 1 0.6512 -Adsorbate-atom-charge: 241 2 -0.3256 -Adsorbate-atom-charge: 242 0 -0.3256 -Adsorbate-atom-charge: 242 1 0.6512 -Adsorbate-atom-charge: 242 2 -0.3256 -Adsorbate-atom-charge: 243 0 -0.3256 -Adsorbate-atom-charge: 243 1 0.6512 -Adsorbate-atom-charge: 243 2 -0.3256 -Adsorbate-atom-charge: 244 0 -0.3256 -Adsorbate-atom-charge: 244 1 0.6512 -Adsorbate-atom-charge: 244 2 -0.3256 -Adsorbate-atom-charge: 245 0 -0.3256 -Adsorbate-atom-charge: 245 1 0.6512 -Adsorbate-atom-charge: 245 2 -0.3256 -Adsorbate-atom-charge: 246 0 -0.3256 -Adsorbate-atom-charge: 246 1 0.6512 -Adsorbate-atom-charge: 246 2 -0.3256 -Adsorbate-atom-charge: 247 0 -0.3256 -Adsorbate-atom-charge: 247 1 0.6512 -Adsorbate-atom-charge: 247 2 -0.3256 -Adsorbate-atom-charge: 248 0 -0.3256 -Adsorbate-atom-charge: 248 1 0.6512 -Adsorbate-atom-charge: 248 2 -0.3256 -Adsorbate-atom-charge: 249 0 -0.3256 -Adsorbate-atom-charge: 249 1 0.6512 -Adsorbate-atom-charge: 249 2 -0.3256 -Adsorbate-atom-charge: 250 0 -0.3256 -Adsorbate-atom-charge: 250 1 0.6512 -Adsorbate-atom-charge: 250 2 -0.3256 -Adsorbate-atom-charge: 251 0 -0.3256 -Adsorbate-atom-charge: 251 1 0.6512 -Adsorbate-atom-charge: 251 2 -0.3256 -Adsorbate-atom-charge: 252 0 -0.3256 -Adsorbate-atom-charge: 252 1 0.6512 -Adsorbate-atom-charge: 252 2 -0.3256 -Adsorbate-atom-charge: 253 0 -0.3256 -Adsorbate-atom-charge: 253 1 0.6512 -Adsorbate-atom-charge: 253 2 -0.3256 -Adsorbate-atom-charge: 254 0 -0.3256 -Adsorbate-atom-charge: 254 1 0.6512 -Adsorbate-atom-charge: 254 2 -0.3256 -Adsorbate-atom-charge: 255 0 -0.3256 -Adsorbate-atom-charge: 255 1 0.6512 -Adsorbate-atom-charge: 255 2 -0.3256 -Adsorbate-atom-charge: 256 0 -0.3256 -Adsorbate-atom-charge: 256 1 0.6512 -Adsorbate-atom-charge: 256 2 -0.3256 -Adsorbate-atom-charge: 257 0 -0.3256 -Adsorbate-atom-charge: 257 1 0.6512 -Adsorbate-atom-charge: 257 2 -0.3256 -Adsorbate-atom-charge: 258 0 -0.3256 -Adsorbate-atom-charge: 258 1 0.6512 -Adsorbate-atom-charge: 258 2 -0.3256 -Adsorbate-atom-charge: 259 0 -0.3256 -Adsorbate-atom-charge: 259 1 0.6512 -Adsorbate-atom-charge: 259 2 -0.3256 -Adsorbate-atom-charge: 260 0 -0.3256 -Adsorbate-atom-charge: 260 1 0.6512 -Adsorbate-atom-charge: 260 2 -0.3256 -Adsorbate-atom-charge: 261 0 -0.3256 -Adsorbate-atom-charge: 261 1 0.6512 -Adsorbate-atom-charge: 261 2 -0.3256 -Adsorbate-atom-charge: 262 0 -0.3256 -Adsorbate-atom-charge: 262 1 0.6512 -Adsorbate-atom-charge: 262 2 -0.3256 -Adsorbate-atom-charge: 263 0 -0.3256 -Adsorbate-atom-charge: 263 1 0.6512 -Adsorbate-atom-charge: 263 2 -0.3256 -Adsorbate-atom-charge: 264 0 -0.3256 -Adsorbate-atom-charge: 264 1 0.6512 -Adsorbate-atom-charge: 264 2 -0.3256 -Adsorbate-atom-charge: 265 0 -0.3256 -Adsorbate-atom-charge: 265 1 0.6512 -Adsorbate-atom-charge: 265 2 -0.3256 -Adsorbate-atom-charge: 266 0 -0.3256 -Adsorbate-atom-charge: 266 1 0.6512 -Adsorbate-atom-charge: 266 2 -0.3256 -Adsorbate-atom-charge: 267 0 -0.3256 -Adsorbate-atom-charge: 267 1 0.6512 -Adsorbate-atom-charge: 267 2 -0.3256 -Adsorbate-atom-charge: 268 0 -0.3256 -Adsorbate-atom-charge: 268 1 0.6512 -Adsorbate-atom-charge: 268 2 -0.3256 -Adsorbate-atom-charge: 269 0 -0.3256 -Adsorbate-atom-charge: 269 1 0.6512 -Adsorbate-atom-charge: 269 2 -0.3256 -Adsorbate-atom-charge: 270 0 -0.3256 -Adsorbate-atom-charge: 270 1 0.6512 -Adsorbate-atom-charge: 270 2 -0.3256 -Adsorbate-atom-charge: 271 0 -0.3256 -Adsorbate-atom-charge: 271 1 0.6512 -Adsorbate-atom-charge: 271 2 -0.3256 -Adsorbate-atom-charge: 272 0 -0.3256 -Adsorbate-atom-charge: 272 1 0.6512 -Adsorbate-atom-charge: 272 2 -0.3256 -Adsorbate-atom-charge: 273 0 -0.3256 -Adsorbate-atom-charge: 273 1 0.6512 -Adsorbate-atom-charge: 273 2 -0.3256 -Adsorbate-atom-charge: 274 0 -0.3256 -Adsorbate-atom-charge: 274 1 0.6512 -Adsorbate-atom-charge: 274 2 -0.3256 -Adsorbate-atom-charge: 275 0 -0.3256 -Adsorbate-atom-charge: 275 1 0.6512 -Adsorbate-atom-charge: 275 2 -0.3256 -Adsorbate-atom-charge: 276 0 -0.3256 -Adsorbate-atom-charge: 276 1 0.6512 -Adsorbate-atom-charge: 276 2 -0.3256 -Adsorbate-atom-charge: 277 0 -0.3256 -Adsorbate-atom-charge: 277 1 0.6512 -Adsorbate-atom-charge: 277 2 -0.3256 -Adsorbate-atom-charge: 278 0 -0.3256 -Adsorbate-atom-charge: 278 1 0.6512 -Adsorbate-atom-charge: 278 2 -0.3256 -Adsorbate-atom-charge: 279 0 -0.3256 -Adsorbate-atom-charge: 279 1 0.6512 -Adsorbate-atom-charge: 279 2 -0.3256 -Adsorbate-atom-charge: 280 0 -0.3256 -Adsorbate-atom-charge: 280 1 0.6512 -Adsorbate-atom-charge: 280 2 -0.3256 -Adsorbate-atom-charge: 281 0 -0.3256 -Adsorbate-atom-charge: 281 1 0.6512 -Adsorbate-atom-charge: 281 2 -0.3256 -Adsorbate-atom-charge: 282 0 -0.3256 -Adsorbate-atom-charge: 282 1 0.6512 -Adsorbate-atom-charge: 282 2 -0.3256 -Adsorbate-atom-charge: 283 0 -0.3256 -Adsorbate-atom-charge: 283 1 0.6512 -Adsorbate-atom-charge: 283 2 -0.3256 -Adsorbate-atom-charge: 284 0 -0.3256 -Adsorbate-atom-charge: 284 1 0.6512 -Adsorbate-atom-charge: 284 2 -0.3256 -Adsorbate-atom-charge: 285 0 -0.3256 -Adsorbate-atom-charge: 285 1 0.6512 -Adsorbate-atom-charge: 285 2 -0.3256 -Adsorbate-atom-charge: 286 0 -0.3256 -Adsorbate-atom-charge: 286 1 0.6512 -Adsorbate-atom-charge: 286 2 -0.3256 -Adsorbate-atom-charge: 287 0 -0.3256 -Adsorbate-atom-charge: 287 1 0.6512 -Adsorbate-atom-charge: 287 2 -0.3256 -Adsorbate-atom-charge: 288 0 -0.3256 -Adsorbate-atom-charge: 288 1 0.6512 -Adsorbate-atom-charge: 288 2 -0.3256 -Adsorbate-atom-charge: 289 0 -0.3256 -Adsorbate-atom-charge: 289 1 0.6512 -Adsorbate-atom-charge: 289 2 -0.3256 -Adsorbate-atom-charge: 290 0 -0.3256 -Adsorbate-atom-charge: 290 1 0.6512 -Adsorbate-atom-charge: 290 2 -0.3256 -Adsorbate-atom-charge: 291 0 -0.3256 -Adsorbate-atom-charge: 291 1 0.6512 -Adsorbate-atom-charge: 291 2 -0.3256 -Adsorbate-atom-charge: 292 0 -0.3256 -Adsorbate-atom-charge: 292 1 0.6512 -Adsorbate-atom-charge: 292 2 -0.3256 -Adsorbate-atom-charge: 293 0 -0.3256 -Adsorbate-atom-charge: 293 1 0.6512 -Adsorbate-atom-charge: 293 2 -0.3256 -Adsorbate-atom-charge: 294 0 -0.3256 -Adsorbate-atom-charge: 294 1 0.6512 -Adsorbate-atom-charge: 294 2 -0.3256 -Adsorbate-atom-charge: 295 0 -0.3256 -Adsorbate-atom-charge: 295 1 0.6512 -Adsorbate-atom-charge: 295 2 -0.3256 -Adsorbate-atom-charge: 296 0 -0.3256 -Adsorbate-atom-charge: 296 1 0.6512 -Adsorbate-atom-charge: 296 2 -0.3256 -Adsorbate-atom-charge: 297 0 -0.3256 -Adsorbate-atom-charge: 297 1 0.6512 -Adsorbate-atom-charge: 297 2 -0.3256 -Adsorbate-atom-charge: 298 0 -0.3256 -Adsorbate-atom-charge: 298 1 0.6512 -Adsorbate-atom-charge: 298 2 -0.3256 -Adsorbate-atom-charge: 299 0 -0.3256 -Adsorbate-atom-charge: 299 1 0.6512 -Adsorbate-atom-charge: 299 2 -0.3256 -Adsorbate-atom-charge: 300 0 -0.3256 -Adsorbate-atom-charge: 300 1 0.6512 -Adsorbate-atom-charge: 300 2 -0.3256 -Adsorbate-atom-charge: 301 0 -0.3256 -Adsorbate-atom-charge: 301 1 0.6512 -Adsorbate-atom-charge: 301 2 -0.3256 -Adsorbate-atom-charge: 302 0 -0.3256 -Adsorbate-atom-charge: 302 1 0.6512 -Adsorbate-atom-charge: 302 2 -0.3256 -Adsorbate-atom-charge: 303 0 -0.3256 -Adsorbate-atom-charge: 303 1 0.6512 -Adsorbate-atom-charge: 303 2 -0.3256 -Adsorbate-atom-charge: 304 0 -0.3256 -Adsorbate-atom-charge: 304 1 0.6512 -Adsorbate-atom-charge: 304 2 -0.3256 -Adsorbate-atom-charge: 305 0 -0.3256 -Adsorbate-atom-charge: 305 1 0.6512 -Adsorbate-atom-charge: 305 2 -0.3256 -Adsorbate-atom-charge: 306 0 -0.3256 -Adsorbate-atom-charge: 306 1 0.6512 -Adsorbate-atom-charge: 306 2 -0.3256 -Adsorbate-atom-charge: 307 0 -0.3256 -Adsorbate-atom-charge: 307 1 0.6512 -Adsorbate-atom-charge: 307 2 -0.3256 -Adsorbate-atom-charge: 308 0 -0.3256 -Adsorbate-atom-charge: 308 1 0.6512 -Adsorbate-atom-charge: 308 2 -0.3256 -Adsorbate-atom-charge: 309 0 -0.3256 -Adsorbate-atom-charge: 309 1 0.6512 -Adsorbate-atom-charge: 309 2 -0.3256 -Adsorbate-atom-charge: 310 0 -0.3256 -Adsorbate-atom-charge: 310 1 0.6512 -Adsorbate-atom-charge: 310 2 -0.3256 -Adsorbate-atom-charge: 311 0 -0.3256 -Adsorbate-atom-charge: 311 1 0.6512 -Adsorbate-atom-charge: 311 2 -0.3256 -Adsorbate-atom-charge: 312 0 -0.3256 -Adsorbate-atom-charge: 312 1 0.6512 -Adsorbate-atom-charge: 312 2 -0.3256 -Adsorbate-atom-charge: 313 0 -0.3256 -Adsorbate-atom-charge: 313 1 0.6512 -Adsorbate-atom-charge: 313 2 -0.3256 -Adsorbate-atom-charge: 314 0 -0.3256 -Adsorbate-atom-charge: 314 1 0.6512 -Adsorbate-atom-charge: 314 2 -0.3256 -Adsorbate-atom-charge: 315 0 -0.3256 -Adsorbate-atom-charge: 315 1 0.6512 -Adsorbate-atom-charge: 315 2 -0.3256 -Adsorbate-atom-charge: 316 0 -0.3256 -Adsorbate-atom-charge: 316 1 0.6512 -Adsorbate-atom-charge: 316 2 -0.3256 -Adsorbate-atom-charge: 317 0 -0.3256 -Adsorbate-atom-charge: 317 1 0.6512 -Adsorbate-atom-charge: 317 2 -0.3256 -Adsorbate-atom-charge: 318 0 -0.3256 -Adsorbate-atom-charge: 318 1 0.6512 -Adsorbate-atom-charge: 318 2 -0.3256 -Adsorbate-atom-charge: 319 0 -0.3256 -Adsorbate-atom-charge: 319 1 0.6512 -Adsorbate-atom-charge: 319 2 -0.3256 -Adsorbate-atom-charge: 320 0 -0.3256 -Adsorbate-atom-charge: 320 1 0.6512 -Adsorbate-atom-charge: 320 2 -0.3256 -Adsorbate-atom-charge: 321 0 -0.3256 -Adsorbate-atom-charge: 321 1 0.6512 -Adsorbate-atom-charge: 321 2 -0.3256 -Adsorbate-atom-charge: 322 0 -0.3256 -Adsorbate-atom-charge: 322 1 0.6512 -Adsorbate-atom-charge: 322 2 -0.3256 -Adsorbate-atom-charge: 323 0 -0.3256 -Adsorbate-atom-charge: 323 1 0.6512 -Adsorbate-atom-charge: 323 2 -0.3256 -Adsorbate-atom-charge: 324 0 -0.3256 -Adsorbate-atom-charge: 324 1 0.6512 -Adsorbate-atom-charge: 324 2 -0.3256 -Adsorbate-atom-charge: 325 0 -0.3256 -Adsorbate-atom-charge: 325 1 0.6512 -Adsorbate-atom-charge: 325 2 -0.3256 -Adsorbate-atom-charge: 326 0 -0.3256 -Adsorbate-atom-charge: 326 1 0.6512 -Adsorbate-atom-charge: 326 2 -0.3256 -Adsorbate-atom-charge: 327 0 -0.3256 -Adsorbate-atom-charge: 327 1 0.6512 -Adsorbate-atom-charge: 327 2 -0.3256 -Adsorbate-atom-charge: 328 0 -0.3256 -Adsorbate-atom-charge: 328 1 0.6512 -Adsorbate-atom-charge: 328 2 -0.3256 -Adsorbate-atom-charge: 329 0 -0.3256 -Adsorbate-atom-charge: 329 1 0.6512 -Adsorbate-atom-charge: 329 2 -0.3256 -Adsorbate-atom-charge: 330 0 -0.3256 -Adsorbate-atom-charge: 330 1 0.6512 -Adsorbate-atom-charge: 330 2 -0.3256 -Adsorbate-atom-charge: 331 0 -0.3256 -Adsorbate-atom-charge: 331 1 0.6512 -Adsorbate-atom-charge: 331 2 -0.3256 -Adsorbate-atom-charge: 332 0 -0.3256 -Adsorbate-atom-charge: 332 1 0.6512 -Adsorbate-atom-charge: 332 2 -0.3256 -Adsorbate-atom-charge: 333 0 -0.3256 -Adsorbate-atom-charge: 333 1 0.6512 -Adsorbate-atom-charge: 333 2 -0.3256 -Adsorbate-atom-charge: 334 0 -0.3256 -Adsorbate-atom-charge: 334 1 0.6512 -Adsorbate-atom-charge: 334 2 -0.3256 -Adsorbate-atom-charge: 335 0 -0.3256 -Adsorbate-atom-charge: 335 1 0.6512 -Adsorbate-atom-charge: 335 2 -0.3256 -Adsorbate-atom-charge: 336 0 -0.3256 -Adsorbate-atom-charge: 336 1 0.6512 -Adsorbate-atom-charge: 336 2 -0.3256 -Adsorbate-atom-charge: 337 0 -0.3256 -Adsorbate-atom-charge: 337 1 0.6512 -Adsorbate-atom-charge: 337 2 -0.3256 -Adsorbate-atom-charge: 338 0 -0.3256 -Adsorbate-atom-charge: 338 1 0.6512 -Adsorbate-atom-charge: 338 2 -0.3256 -Adsorbate-atom-charge: 339 0 -0.3256 -Adsorbate-atom-charge: 339 1 0.6512 -Adsorbate-atom-charge: 339 2 -0.3256 -Adsorbate-atom-charge: 340 0 -0.3256 -Adsorbate-atom-charge: 340 1 0.6512 -Adsorbate-atom-charge: 340 2 -0.3256 -Adsorbate-atom-charge: 341 0 -0.3256 -Adsorbate-atom-charge: 341 1 0.6512 -Adsorbate-atom-charge: 341 2 -0.3256 -Adsorbate-atom-charge: 342 0 -0.3256 -Adsorbate-atom-charge: 342 1 0.6512 -Adsorbate-atom-charge: 342 2 -0.3256 -Adsorbate-atom-charge: 343 0 -0.3256 -Adsorbate-atom-charge: 343 1 0.6512 -Adsorbate-atom-charge: 343 2 -0.3256 -Adsorbate-atom-charge: 344 0 -0.3256 -Adsorbate-atom-charge: 344 1 0.6512 -Adsorbate-atom-charge: 344 2 -0.3256 -Adsorbate-atom-charge: 345 0 -0.3256 -Adsorbate-atom-charge: 345 1 0.6512 -Adsorbate-atom-charge: 345 2 -0.3256 -Adsorbate-atom-charge: 346 0 -0.3256 -Adsorbate-atom-charge: 346 1 0.6512 -Adsorbate-atom-charge: 346 2 -0.3256 -Adsorbate-atom-charge: 347 0 -0.3256 -Adsorbate-atom-charge: 347 1 0.6512 -Adsorbate-atom-charge: 347 2 -0.3256 -Adsorbate-atom-charge: 348 0 -0.3256 -Adsorbate-atom-charge: 348 1 0.6512 -Adsorbate-atom-charge: 348 2 -0.3256 -Adsorbate-atom-charge: 349 0 -0.3256 -Adsorbate-atom-charge: 349 1 0.6512 -Adsorbate-atom-charge: 349 2 -0.3256 -Adsorbate-atom-charge: 350 0 -0.3256 -Adsorbate-atom-charge: 350 1 0.6512 -Adsorbate-atom-charge: 350 2 -0.3256 -Adsorbate-atom-charge: 351 0 -0.3256 -Adsorbate-atom-charge: 351 1 0.6512 -Adsorbate-atom-charge: 351 2 -0.3256 -Adsorbate-atom-charge: 352 0 -0.3256 -Adsorbate-atom-charge: 352 1 0.6512 -Adsorbate-atom-charge: 352 2 -0.3256 -Adsorbate-atom-charge: 353 0 -0.3256 -Adsorbate-atom-charge: 353 1 0.6512 -Adsorbate-atom-charge: 353 2 -0.3256 -Adsorbate-atom-charge: 354 0 -0.3256 -Adsorbate-atom-charge: 354 1 0.6512 -Adsorbate-atom-charge: 354 2 -0.3256 -Adsorbate-atom-charge: 355 0 -0.3256 -Adsorbate-atom-charge: 355 1 0.6512 -Adsorbate-atom-charge: 355 2 -0.3256 -Adsorbate-atom-charge: 356 0 -0.3256 -Adsorbate-atom-charge: 356 1 0.6512 -Adsorbate-atom-charge: 356 2 -0.3256 -Adsorbate-atom-charge: 357 0 -0.3256 -Adsorbate-atom-charge: 357 1 0.6512 -Adsorbate-atom-charge: 357 2 -0.3256 -Adsorbate-atom-charge: 358 0 -0.3256 -Adsorbate-atom-charge: 358 1 0.6512 -Adsorbate-atom-charge: 358 2 -0.3256 -Adsorbate-atom-charge: 359 0 -0.3256 -Adsorbate-atom-charge: 359 1 0.6512 -Adsorbate-atom-charge: 359 2 -0.3256 -Adsorbate-atom-charge: 360 0 -0.3256 -Adsorbate-atom-charge: 360 1 0.6512 -Adsorbate-atom-charge: 360 2 -0.3256 -Adsorbate-atom-charge: 361 0 -0.3256 -Adsorbate-atom-charge: 361 1 0.6512 -Adsorbate-atom-charge: 361 2 -0.3256 -Adsorbate-atom-charge: 362 0 -0.3256 -Adsorbate-atom-charge: 362 1 0.6512 -Adsorbate-atom-charge: 362 2 -0.3256 -Adsorbate-atom-charge: 363 0 -0.3256 -Adsorbate-atom-charge: 363 1 0.6512 -Adsorbate-atom-charge: 363 2 -0.3256 -Adsorbate-atom-charge: 364 0 -0.3256 -Adsorbate-atom-charge: 364 1 0.6512 -Adsorbate-atom-charge: 364 2 -0.3256 -Adsorbate-atom-charge: 365 0 -0.3256 -Adsorbate-atom-charge: 365 1 0.6512 -Adsorbate-atom-charge: 365 2 -0.3256 -Adsorbate-atom-charge: 366 0 -0.3256 -Adsorbate-atom-charge: 366 1 0.6512 -Adsorbate-atom-charge: 366 2 -0.3256 -Adsorbate-atom-charge: 367 0 -0.3256 -Adsorbate-atom-charge: 367 1 0.6512 -Adsorbate-atom-charge: 367 2 -0.3256 -Adsorbate-atom-charge: 368 0 -0.3256 -Adsorbate-atom-charge: 368 1 0.6512 -Adsorbate-atom-charge: 368 2 -0.3256 -Adsorbate-atom-charge: 369 0 -0.3256 -Adsorbate-atom-charge: 369 1 0.6512 -Adsorbate-atom-charge: 369 2 -0.3256 -Adsorbate-atom-charge: 370 0 -0.3256 -Adsorbate-atom-charge: 370 1 0.6512 -Adsorbate-atom-charge: 370 2 -0.3256 -Adsorbate-atom-charge: 371 0 -0.3256 -Adsorbate-atom-charge: 371 1 0.6512 -Adsorbate-atom-charge: 371 2 -0.3256 -Adsorbate-atom-charge: 372 0 -0.3256 -Adsorbate-atom-charge: 372 1 0.6512 -Adsorbate-atom-charge: 372 2 -0.3256 -Adsorbate-atom-charge: 373 0 -0.3256 -Adsorbate-atom-charge: 373 1 0.6512 -Adsorbate-atom-charge: 373 2 -0.3256 -Adsorbate-atom-charge: 374 0 -0.3256 -Adsorbate-atom-charge: 374 1 0.6512 -Adsorbate-atom-charge: 374 2 -0.3256 -Adsorbate-atom-charge: 375 0 -0.3256 -Adsorbate-atom-charge: 375 1 0.6512 -Adsorbate-atom-charge: 375 2 -0.3256 -Adsorbate-atom-charge: 376 0 -0.3256 -Adsorbate-atom-charge: 376 1 0.6512 -Adsorbate-atom-charge: 376 2 -0.3256 -Adsorbate-atom-charge: 377 0 -0.3256 -Adsorbate-atom-charge: 377 1 0.6512 -Adsorbate-atom-charge: 377 2 -0.3256 -Adsorbate-atom-charge: 378 0 -0.3256 -Adsorbate-atom-charge: 378 1 0.6512 -Adsorbate-atom-charge: 378 2 -0.3256 -Adsorbate-atom-charge: 379 0 -0.3256 -Adsorbate-atom-charge: 379 1 0.6512 -Adsorbate-atom-charge: 379 2 -0.3256 -Adsorbate-atom-charge: 380 0 -0.3256 -Adsorbate-atom-charge: 380 1 0.6512 -Adsorbate-atom-charge: 380 2 -0.3256 -Adsorbate-atom-charge: 381 0 -0.3256 -Adsorbate-atom-charge: 381 1 0.6512 -Adsorbate-atom-charge: 381 2 -0.3256 -Adsorbate-atom-charge: 382 0 -0.3256 -Adsorbate-atom-charge: 382 1 0.6512 -Adsorbate-atom-charge: 382 2 -0.3256 -Adsorbate-atom-charge: 383 0 -0.3256 -Adsorbate-atom-charge: 383 1 0.6512 -Adsorbate-atom-charge: 383 2 -0.3256 -Adsorbate-atom-charge: 384 0 -0.3256 -Adsorbate-atom-charge: 384 1 0.6512 -Adsorbate-atom-charge: 384 2 -0.3256 -Adsorbate-atom-charge: 385 0 -0.3256 -Adsorbate-atom-charge: 385 1 0.6512 -Adsorbate-atom-charge: 385 2 -0.3256 -Adsorbate-atom-charge: 386 0 -0.3256 -Adsorbate-atom-charge: 386 1 0.6512 -Adsorbate-atom-charge: 386 2 -0.3256 -Adsorbate-atom-charge: 387 0 -0.3256 -Adsorbate-atom-charge: 387 1 0.6512 -Adsorbate-atom-charge: 387 2 -0.3256 -Adsorbate-atom-charge: 388 0 -0.3256 -Adsorbate-atom-charge: 388 1 0.6512 -Adsorbate-atom-charge: 388 2 -0.3256 -Adsorbate-atom-charge: 389 0 -0.3256 -Adsorbate-atom-charge: 389 1 0.6512 -Adsorbate-atom-charge: 389 2 -0.3256 -Adsorbate-atom-charge: 390 0 -0.3256 -Adsorbate-atom-charge: 390 1 0.6512 -Adsorbate-atom-charge: 390 2 -0.3256 -Adsorbate-atom-charge: 391 0 -0.3256 -Adsorbate-atom-charge: 391 1 0.6512 -Adsorbate-atom-charge: 391 2 -0.3256 -Adsorbate-atom-charge: 392 0 -0.3256 -Adsorbate-atom-charge: 392 1 0.6512 -Adsorbate-atom-charge: 392 2 -0.3256 -Adsorbate-atom-charge: 393 0 -0.3256 -Adsorbate-atom-charge: 393 1 0.6512 -Adsorbate-atom-charge: 393 2 -0.3256 -Adsorbate-atom-charge: 394 0 -0.3256 -Adsorbate-atom-charge: 394 1 0.6512 -Adsorbate-atom-charge: 394 2 -0.3256 -Adsorbate-atom-charge: 395 0 -0.3256 -Adsorbate-atom-charge: 395 1 0.6512 -Adsorbate-atom-charge: 395 2 -0.3256 -Adsorbate-atom-charge: 396 0 -0.3256 -Adsorbate-atom-charge: 396 1 0.6512 -Adsorbate-atom-charge: 396 2 -0.3256 -Adsorbate-atom-charge: 397 0 -0.3256 -Adsorbate-atom-charge: 397 1 0.6512 -Adsorbate-atom-charge: 397 2 -0.3256 -Adsorbate-atom-charge: 398 0 -0.3256 -Adsorbate-atom-charge: 398 1 0.6512 -Adsorbate-atom-charge: 398 2 -0.3256 -Adsorbate-atom-charge: 399 0 -0.3256 -Adsorbate-atom-charge: 399 1 0.6512 -Adsorbate-atom-charge: 399 2 -0.3256 -Adsorbate-atom-charge: 400 0 -0.3256 -Adsorbate-atom-charge: 400 1 0.6512 -Adsorbate-atom-charge: 400 2 -0.3256 -Adsorbate-atom-charge: 401 0 -0.3256 -Adsorbate-atom-charge: 401 1 0.6512 -Adsorbate-atom-charge: 401 2 -0.3256 -Adsorbate-atom-charge: 402 0 -0.3256 -Adsorbate-atom-charge: 402 1 0.6512 -Adsorbate-atom-charge: 402 2 -0.3256 -Adsorbate-atom-charge: 403 0 -0.3256 -Adsorbate-atom-charge: 403 1 0.6512 -Adsorbate-atom-charge: 403 2 -0.3256 -Adsorbate-atom-charge: 404 0 -0.3256 -Adsorbate-atom-charge: 404 1 0.6512 -Adsorbate-atom-charge: 404 2 -0.3256 -Adsorbate-atom-charge: 405 0 -0.3256 -Adsorbate-atom-charge: 405 1 0.6512 -Adsorbate-atom-charge: 405 2 -0.3256 -Adsorbate-atom-charge: 406 0 -0.3256 -Adsorbate-atom-charge: 406 1 0.6512 -Adsorbate-atom-charge: 406 2 -0.3256 -Adsorbate-atom-charge: 407 0 -0.3256 -Adsorbate-atom-charge: 407 1 0.6512 -Adsorbate-atom-charge: 407 2 -0.3256 -Adsorbate-atom-charge: 408 0 -0.3256 -Adsorbate-atom-charge: 408 1 0.6512 -Adsorbate-atom-charge: 408 2 -0.3256 -Adsorbate-atom-charge: 409 0 -0.3256 -Adsorbate-atom-charge: 409 1 0.6512 -Adsorbate-atom-charge: 409 2 -0.3256 -Adsorbate-atom-charge: 410 0 -0.3256 -Adsorbate-atom-charge: 410 1 0.6512 -Adsorbate-atom-charge: 410 2 -0.3256 -Adsorbate-atom-charge: 411 0 -0.3256 -Adsorbate-atom-charge: 411 1 0.6512 -Adsorbate-atom-charge: 411 2 -0.3256 -Adsorbate-atom-charge: 412 0 -0.3256 -Adsorbate-atom-charge: 412 1 0.6512 -Adsorbate-atom-charge: 412 2 -0.3256 -Adsorbate-atom-charge: 413 0 -0.3256 -Adsorbate-atom-charge: 413 1 0.6512 -Adsorbate-atom-charge: 413 2 -0.3256 -Adsorbate-atom-charge: 414 0 -0.3256 -Adsorbate-atom-charge: 414 1 0.6512 -Adsorbate-atom-charge: 414 2 -0.3256 -Adsorbate-atom-charge: 415 0 -0.3256 -Adsorbate-atom-charge: 415 1 0.6512 -Adsorbate-atom-charge: 415 2 -0.3256 -Adsorbate-atom-charge: 416 0 -0.3256 -Adsorbate-atom-charge: 416 1 0.6512 -Adsorbate-atom-charge: 416 2 -0.3256 -Adsorbate-atom-charge: 417 0 -0.3256 -Adsorbate-atom-charge: 417 1 0.6512 -Adsorbate-atom-charge: 417 2 -0.3256 -Adsorbate-atom-charge: 418 0 -0.3256 -Adsorbate-atom-charge: 418 1 0.6512 -Adsorbate-atom-charge: 418 2 -0.3256 -Adsorbate-atom-charge: 419 0 -0.3256 -Adsorbate-atom-charge: 419 1 0.6512 -Adsorbate-atom-charge: 419 2 -0.3256 -Adsorbate-atom-charge: 420 0 -0.3256 -Adsorbate-atom-charge: 420 1 0.6512 -Adsorbate-atom-charge: 420 2 -0.3256 -Adsorbate-atom-charge: 421 0 -0.3256 -Adsorbate-atom-charge: 421 1 0.6512 -Adsorbate-atom-charge: 421 2 -0.3256 -Adsorbate-atom-charge: 422 0 -0.3256 -Adsorbate-atom-charge: 422 1 0.6512 -Adsorbate-atom-charge: 422 2 -0.3256 -Adsorbate-atom-charge: 423 0 -0.3256 -Adsorbate-atom-charge: 423 1 0.6512 -Adsorbate-atom-charge: 423 2 -0.3256 -Adsorbate-atom-charge: 424 0 -0.3256 -Adsorbate-atom-charge: 424 1 0.6512 -Adsorbate-atom-charge: 424 2 -0.3256 -Adsorbate-atom-charge: 425 0 -0.3256 -Adsorbate-atom-charge: 425 1 0.6512 -Adsorbate-atom-charge: 425 2 -0.3256 -Adsorbate-atom-charge: 426 0 -0.3256 -Adsorbate-atom-charge: 426 1 0.6512 -Adsorbate-atom-charge: 426 2 -0.3256 -Adsorbate-atom-charge: 427 0 -0.3256 -Adsorbate-atom-charge: 427 1 0.6512 -Adsorbate-atom-charge: 427 2 -0.3256 -Adsorbate-atom-charge: 428 0 -0.3256 -Adsorbate-atom-charge: 428 1 0.6512 -Adsorbate-atom-charge: 428 2 -0.3256 -Adsorbate-atom-charge: 429 0 -0.3256 -Adsorbate-atom-charge: 429 1 0.6512 -Adsorbate-atom-charge: 429 2 -0.3256 -Adsorbate-atom-charge: 430 0 -0.3256 -Adsorbate-atom-charge: 430 1 0.6512 -Adsorbate-atom-charge: 430 2 -0.3256 -Adsorbate-atom-charge: 431 0 -0.3256 -Adsorbate-atom-charge: 431 1 0.6512 -Adsorbate-atom-charge: 431 2 -0.3256 -Adsorbate-atom-charge: 432 0 -0.3256 -Adsorbate-atom-charge: 432 1 0.6512 -Adsorbate-atom-charge: 432 2 -0.3256 -Adsorbate-atom-charge: 433 0 -0.3256 -Adsorbate-atom-charge: 433 1 0.6512 -Adsorbate-atom-charge: 433 2 -0.3256 -Adsorbate-atom-charge: 434 0 -0.3256 -Adsorbate-atom-charge: 434 1 0.6512 -Adsorbate-atom-charge: 434 2 -0.3256 -Adsorbate-atom-charge: 435 0 -0.3256 -Adsorbate-atom-charge: 435 1 0.6512 -Adsorbate-atom-charge: 435 2 -0.3256 -Adsorbate-atom-charge: 436 0 -0.3256 -Adsorbate-atom-charge: 436 1 0.6512 -Adsorbate-atom-charge: 436 2 -0.3256 -Adsorbate-atom-charge: 437 0 -0.3256 -Adsorbate-atom-charge: 437 1 0.6512 -Adsorbate-atom-charge: 437 2 -0.3256 -Adsorbate-atom-charge: 438 0 -0.3256 -Adsorbate-atom-charge: 438 1 0.6512 -Adsorbate-atom-charge: 438 2 -0.3256 -Adsorbate-atom-charge: 439 0 -0.3256 -Adsorbate-atom-charge: 439 1 0.6512 -Adsorbate-atom-charge: 439 2 -0.3256 -Adsorbate-atom-charge: 440 0 -0.3256 -Adsorbate-atom-charge: 440 1 0.6512 -Adsorbate-atom-charge: 440 2 -0.3256 -Adsorbate-atom-charge: 441 0 -0.3256 -Adsorbate-atom-charge: 441 1 0.6512 -Adsorbate-atom-charge: 441 2 -0.3256 -Adsorbate-atom-charge: 442 0 -0.3256 -Adsorbate-atom-charge: 442 1 0.6512 -Adsorbate-atom-charge: 442 2 -0.3256 -Adsorbate-atom-charge: 443 0 -0.3256 -Adsorbate-atom-charge: 443 1 0.6512 -Adsorbate-atom-charge: 443 2 -0.3256 -Adsorbate-atom-charge: 444 0 -0.3256 -Adsorbate-atom-charge: 444 1 0.6512 -Adsorbate-atom-charge: 444 2 -0.3256 -Adsorbate-atom-charge: 445 0 -0.3256 -Adsorbate-atom-charge: 445 1 0.6512 -Adsorbate-atom-charge: 445 2 -0.3256 -Adsorbate-atom-charge: 446 0 -0.3256 -Adsorbate-atom-charge: 446 1 0.6512 -Adsorbate-atom-charge: 446 2 -0.3256 -Adsorbate-atom-charge: 447 0 -0.3256 -Adsorbate-atom-charge: 447 1 0.6512 -Adsorbate-atom-charge: 447 2 -0.3256 -Adsorbate-atom-charge: 448 0 -0.3256 -Adsorbate-atom-charge: 448 1 0.6512 -Adsorbate-atom-charge: 448 2 -0.3256 -Adsorbate-atom-charge: 449 0 -0.3256 -Adsorbate-atom-charge: 449 1 0.6512 -Adsorbate-atom-charge: 449 2 -0.3256 -Adsorbate-atom-charge: 450 0 -0.3256 -Adsorbate-atom-charge: 450 1 0.6512 -Adsorbate-atom-charge: 450 2 -0.3256 -Adsorbate-atom-charge: 451 0 -0.3256 -Adsorbate-atom-charge: 451 1 0.6512 -Adsorbate-atom-charge: 451 2 -0.3256 -Adsorbate-atom-charge: 452 0 -0.3256 -Adsorbate-atom-charge: 452 1 0.6512 -Adsorbate-atom-charge: 452 2 -0.3256 -Adsorbate-atom-charge: 453 0 -0.3256 -Adsorbate-atom-charge: 453 1 0.6512 -Adsorbate-atom-charge: 453 2 -0.3256 -Adsorbate-atom-charge: 454 0 -0.3256 -Adsorbate-atom-charge: 454 1 0.6512 -Adsorbate-atom-charge: 454 2 -0.3256 -Adsorbate-atom-charge: 455 0 -0.3256 -Adsorbate-atom-charge: 455 1 0.6512 -Adsorbate-atom-charge: 455 2 -0.3256 -Adsorbate-atom-charge: 456 0 -0.3256 -Adsorbate-atom-charge: 456 1 0.6512 -Adsorbate-atom-charge: 456 2 -0.3256 -Adsorbate-atom-charge: 457 0 -0.3256 -Adsorbate-atom-charge: 457 1 0.6512 -Adsorbate-atom-charge: 457 2 -0.3256 -Adsorbate-atom-charge: 458 0 -0.3256 -Adsorbate-atom-charge: 458 1 0.6512 -Adsorbate-atom-charge: 458 2 -0.3256 -Adsorbate-atom-charge: 459 0 -0.3256 -Adsorbate-atom-charge: 459 1 0.6512 -Adsorbate-atom-charge: 459 2 -0.3256 -Adsorbate-atom-charge: 460 0 -0.3256 -Adsorbate-atom-charge: 460 1 0.6512 -Adsorbate-atom-charge: 460 2 -0.3256 -Adsorbate-atom-charge: 461 0 -0.3256 -Adsorbate-atom-charge: 461 1 0.6512 -Adsorbate-atom-charge: 461 2 -0.3256 -Adsorbate-atom-charge: 462 0 -0.3256 -Adsorbate-atom-charge: 462 1 0.6512 -Adsorbate-atom-charge: 462 2 -0.3256 -Adsorbate-atom-charge: 463 0 -0.3256 -Adsorbate-atom-charge: 463 1 0.6512 -Adsorbate-atom-charge: 463 2 -0.3256 -Adsorbate-atom-charge: 464 0 -0.3256 -Adsorbate-atom-charge: 464 1 0.6512 -Adsorbate-atom-charge: 464 2 -0.3256 -Adsorbate-atom-charge: 465 0 -0.3256 -Adsorbate-atom-charge: 465 1 0.6512 -Adsorbate-atom-charge: 465 2 -0.3256 -Adsorbate-atom-charge: 466 0 -0.3256 -Adsorbate-atom-charge: 466 1 0.6512 -Adsorbate-atom-charge: 466 2 -0.3256 -Adsorbate-atom-charge: 467 0 -0.3256 -Adsorbate-atom-charge: 467 1 0.6512 -Adsorbate-atom-charge: 467 2 -0.3256 -Adsorbate-atom-charge: 468 0 -0.3256 -Adsorbate-atom-charge: 468 1 0.6512 -Adsorbate-atom-charge: 468 2 -0.3256 -Adsorbate-atom-charge: 469 0 -0.3256 -Adsorbate-atom-charge: 469 1 0.6512 -Adsorbate-atom-charge: 469 2 -0.3256 -Adsorbate-atom-charge: 470 0 -0.3256 -Adsorbate-atom-charge: 470 1 0.6512 -Adsorbate-atom-charge: 470 2 -0.3256 -Adsorbate-atom-charge: 471 0 -0.3256 -Adsorbate-atom-charge: 471 1 0.6512 -Adsorbate-atom-charge: 471 2 -0.3256 -Adsorbate-atom-charge: 472 0 -0.3256 -Adsorbate-atom-charge: 472 1 0.6512 -Adsorbate-atom-charge: 472 2 -0.3256 -Adsorbate-atom-charge: 473 0 -0.3256 -Adsorbate-atom-charge: 473 1 0.6512 -Adsorbate-atom-charge: 473 2 -0.3256 -Adsorbate-atom-charge: 474 0 -0.3256 -Adsorbate-atom-charge: 474 1 0.6512 -Adsorbate-atom-charge: 474 2 -0.3256 -Adsorbate-atom-charge: 475 0 -0.3256 -Adsorbate-atom-charge: 475 1 0.6512 -Adsorbate-atom-charge: 475 2 -0.3256 -Adsorbate-atom-charge: 476 0 -0.3256 -Adsorbate-atom-charge: 476 1 0.6512 -Adsorbate-atom-charge: 476 2 -0.3256 -Adsorbate-atom-charge: 477 0 -0.3256 -Adsorbate-atom-charge: 477 1 0.6512 -Adsorbate-atom-charge: 477 2 -0.3256 -Adsorbate-atom-charge: 478 0 -0.3256 -Adsorbate-atom-charge: 478 1 0.6512 -Adsorbate-atom-charge: 478 2 -0.3256 -Adsorbate-atom-charge: 479 0 -0.3256 -Adsorbate-atom-charge: 479 1 0.6512 -Adsorbate-atom-charge: 479 2 -0.3256 -Adsorbate-atom-charge: 480 0 -0.3256 -Adsorbate-atom-charge: 480 1 0.6512 -Adsorbate-atom-charge: 480 2 -0.3256 -Adsorbate-atom-charge: 481 0 -0.3256 -Adsorbate-atom-charge: 481 1 0.6512 -Adsorbate-atom-charge: 481 2 -0.3256 -Adsorbate-atom-charge: 482 0 -0.3256 -Adsorbate-atom-charge: 482 1 0.6512 -Adsorbate-atom-charge: 482 2 -0.3256 -Adsorbate-atom-charge: 483 0 -0.3256 -Adsorbate-atom-charge: 483 1 0.6512 -Adsorbate-atom-charge: 483 2 -0.3256 -Adsorbate-atom-charge: 484 0 -0.3256 -Adsorbate-atom-charge: 484 1 0.6512 -Adsorbate-atom-charge: 484 2 -0.3256 -Adsorbate-atom-charge: 485 0 -0.3256 -Adsorbate-atom-charge: 485 1 0.6512 -Adsorbate-atom-charge: 485 2 -0.3256 -Adsorbate-atom-charge: 486 0 -0.3256 -Adsorbate-atom-charge: 486 1 0.6512 -Adsorbate-atom-charge: 486 2 -0.3256 -Adsorbate-atom-charge: 487 0 -0.3256 -Adsorbate-atom-charge: 487 1 0.6512 -Adsorbate-atom-charge: 487 2 -0.3256 -Adsorbate-atom-charge: 488 0 -0.3256 -Adsorbate-atom-charge: 488 1 0.6512 -Adsorbate-atom-charge: 488 2 -0.3256 -Adsorbate-atom-charge: 489 0 -0.3256 -Adsorbate-atom-charge: 489 1 0.6512 -Adsorbate-atom-charge: 489 2 -0.3256 -Adsorbate-atom-charge: 490 0 -0.3256 -Adsorbate-atom-charge: 490 1 0.6512 -Adsorbate-atom-charge: 490 2 -0.3256 -Adsorbate-atom-charge: 491 0 -0.3256 -Adsorbate-atom-charge: 491 1 0.6512 -Adsorbate-atom-charge: 491 2 -0.3256 -Adsorbate-atom-charge: 492 0 -0.3256 -Adsorbate-atom-charge: 492 1 0.6512 -Adsorbate-atom-charge: 492 2 -0.3256 -Adsorbate-atom-charge: 493 0 -0.3256 -Adsorbate-atom-charge: 493 1 0.6512 -Adsorbate-atom-charge: 493 2 -0.3256 -Adsorbate-atom-charge: 494 0 -0.3256 -Adsorbate-atom-charge: 494 1 0.6512 -Adsorbate-atom-charge: 494 2 -0.3256 -Adsorbate-atom-charge: 495 0 -0.3256 -Adsorbate-atom-charge: 495 1 0.6512 -Adsorbate-atom-charge: 495 2 -0.3256 -Adsorbate-atom-charge: 496 0 -0.3256 -Adsorbate-atom-charge: 496 1 0.6512 -Adsorbate-atom-charge: 496 2 -0.3256 -Adsorbate-atom-charge: 497 0 -0.3256 -Adsorbate-atom-charge: 497 1 0.6512 -Adsorbate-atom-charge: 497 2 -0.3256 -Adsorbate-atom-charge: 498 0 -0.3256 -Adsorbate-atom-charge: 498 1 0.6512 -Adsorbate-atom-charge: 498 2 -0.3256 -Adsorbate-atom-charge: 499 0 -0.3256 -Adsorbate-atom-charge: 499 1 0.6512 -Adsorbate-atom-charge: 499 2 -0.3256 -Adsorbate-atom-charge: 500 0 -0.3256 -Adsorbate-atom-charge: 500 1 0.6512 -Adsorbate-atom-charge: 500 2 -0.3256 -Adsorbate-atom-charge: 501 0 -0.3256 -Adsorbate-atom-charge: 501 1 0.6512 -Adsorbate-atom-charge: 501 2 -0.3256 -Adsorbate-atom-charge: 502 0 -0.3256 -Adsorbate-atom-charge: 502 1 0.6512 -Adsorbate-atom-charge: 502 2 -0.3256 -Adsorbate-atom-charge: 503 0 -0.3256 -Adsorbate-atom-charge: 503 1 0.6512 -Adsorbate-atom-charge: 503 2 -0.3256 -Adsorbate-atom-charge: 504 0 -0.3256 -Adsorbate-atom-charge: 504 1 0.6512 -Adsorbate-atom-charge: 504 2 -0.3256 -Adsorbate-atom-charge: 505 0 -0.3256 -Adsorbate-atom-charge: 505 1 0.6512 -Adsorbate-atom-charge: 505 2 -0.3256 -Adsorbate-atom-charge: 506 0 -0.3256 -Adsorbate-atom-charge: 506 1 0.6512 -Adsorbate-atom-charge: 506 2 -0.3256 -Adsorbate-atom-charge: 507 0 -0.3256 -Adsorbate-atom-charge: 507 1 0.6512 -Adsorbate-atom-charge: 507 2 -0.3256 -Adsorbate-atom-charge: 508 0 -0.3256 -Adsorbate-atom-charge: 508 1 0.6512 -Adsorbate-atom-charge: 508 2 -0.3256 -Adsorbate-atom-charge: 509 0 -0.3256 -Adsorbate-atom-charge: 509 1 0.6512 -Adsorbate-atom-charge: 509 2 -0.3256 -Adsorbate-atom-charge: 510 0 -0.3256 -Adsorbate-atom-charge: 510 1 0.6512 -Adsorbate-atom-charge: 510 2 -0.3256 -Adsorbate-atom-charge: 511 0 -0.3256 -Adsorbate-atom-charge: 511 1 0.6512 -Adsorbate-atom-charge: 511 2 -0.3256 -Adsorbate-atom-charge: 512 0 -0.3256 -Adsorbate-atom-charge: 512 1 0.6512 -Adsorbate-atom-charge: 512 2 -0.3256 -Adsorbate-atom-charge: 513 0 -0.3256 -Adsorbate-atom-charge: 513 1 0.6512 -Adsorbate-atom-charge: 513 2 -0.3256 -Adsorbate-atom-charge: 514 0 -0.3256 -Adsorbate-atom-charge: 514 1 0.6512 -Adsorbate-atom-charge: 514 2 -0.3256 -Adsorbate-atom-charge: 515 0 -0.3256 -Adsorbate-atom-charge: 515 1 0.6512 -Adsorbate-atom-charge: 515 2 -0.3256 -Adsorbate-atom-charge: 516 0 -0.3256 -Adsorbate-atom-charge: 516 1 0.6512 -Adsorbate-atom-charge: 516 2 -0.3256 -Adsorbate-atom-charge: 517 0 -0.3256 -Adsorbate-atom-charge: 517 1 0.6512 -Adsorbate-atom-charge: 517 2 -0.3256 -Adsorbate-atom-charge: 518 0 -0.3256 -Adsorbate-atom-charge: 518 1 0.6512 -Adsorbate-atom-charge: 518 2 -0.3256 -Adsorbate-atom-charge: 519 0 -0.3256 -Adsorbate-atom-charge: 519 1 0.6512 -Adsorbate-atom-charge: 519 2 -0.3256 -Adsorbate-atom-charge: 520 0 -0.3256 -Adsorbate-atom-charge: 520 1 0.6512 -Adsorbate-atom-charge: 520 2 -0.3256 -Adsorbate-atom-charge: 521 0 -0.3256 -Adsorbate-atom-charge: 521 1 0.6512 -Adsorbate-atom-charge: 521 2 -0.3256 -Adsorbate-atom-charge: 522 0 -0.3256 -Adsorbate-atom-charge: 522 1 0.6512 -Adsorbate-atom-charge: 522 2 -0.3256 -Adsorbate-atom-charge: 523 0 -0.3256 -Adsorbate-atom-charge: 523 1 0.6512 -Adsorbate-atom-charge: 523 2 -0.3256 -Adsorbate-atom-charge: 524 0 -0.3256 -Adsorbate-atom-charge: 524 1 0.6512 -Adsorbate-atom-charge: 524 2 -0.3256 -Adsorbate-atom-charge: 525 0 -0.3256 -Adsorbate-atom-charge: 525 1 0.6512 -Adsorbate-atom-charge: 525 2 -0.3256 -Adsorbate-atom-charge: 526 0 -0.3256 -Adsorbate-atom-charge: 526 1 0.6512 -Adsorbate-atom-charge: 526 2 -0.3256 -Adsorbate-atom-charge: 527 0 -0.3256 -Adsorbate-atom-charge: 527 1 0.6512 -Adsorbate-atom-charge: 527 2 -0.3256 -Adsorbate-atom-charge: 528 0 -0.3256 -Adsorbate-atom-charge: 528 1 0.6512 -Adsorbate-atom-charge: 528 2 -0.3256 -Adsorbate-atom-charge: 529 0 -0.3256 -Adsorbate-atom-charge: 529 1 0.6512 -Adsorbate-atom-charge: 529 2 -0.3256 -Adsorbate-atom-charge: 530 0 -0.3256 -Adsorbate-atom-charge: 530 1 0.6512 -Adsorbate-atom-charge: 530 2 -0.3256 -Adsorbate-atom-charge: 531 0 -0.3256 -Adsorbate-atom-charge: 531 1 0.6512 -Adsorbate-atom-charge: 531 2 -0.3256 -Adsorbate-atom-charge: 532 0 -0.3256 -Adsorbate-atom-charge: 532 1 0.6512 -Adsorbate-atom-charge: 532 2 -0.3256 -Adsorbate-atom-charge: 533 0 -0.3256 -Adsorbate-atom-charge: 533 1 0.6512 -Adsorbate-atom-charge: 533 2 -0.3256 -Adsorbate-atom-charge: 534 0 -0.3256 -Adsorbate-atom-charge: 534 1 0.6512 -Adsorbate-atom-charge: 534 2 -0.3256 -Adsorbate-atom-charge: 535 0 -0.3256 -Adsorbate-atom-charge: 535 1 0.6512 -Adsorbate-atom-charge: 535 2 -0.3256 -Adsorbate-atom-charge: 536 0 -0.3256 -Adsorbate-atom-charge: 536 1 0.6512 -Adsorbate-atom-charge: 536 2 -0.3256 -Adsorbate-atom-charge: 537 0 -0.3256 -Adsorbate-atom-charge: 537 1 0.6512 -Adsorbate-atom-charge: 537 2 -0.3256 -Adsorbate-atom-charge: 538 0 -0.3256 -Adsorbate-atom-charge: 538 1 0.6512 -Adsorbate-atom-charge: 538 2 -0.3256 -Adsorbate-atom-charge: 539 0 -0.3256 -Adsorbate-atom-charge: 539 1 0.6512 -Adsorbate-atom-charge: 539 2 -0.3256 -Adsorbate-atom-charge: 540 0 -0.3256 -Adsorbate-atom-charge: 540 1 0.6512 -Adsorbate-atom-charge: 540 2 -0.3256 -Adsorbate-atom-charge: 541 0 -0.3256 -Adsorbate-atom-charge: 541 1 0.6512 -Adsorbate-atom-charge: 541 2 -0.3256 -Adsorbate-atom-charge: 542 0 -0.3256 -Adsorbate-atom-charge: 542 1 0.6512 -Adsorbate-atom-charge: 542 2 -0.3256 -Adsorbate-atom-charge: 543 0 -0.3256 -Adsorbate-atom-charge: 543 1 0.6512 -Adsorbate-atom-charge: 543 2 -0.3256 -Adsorbate-atom-charge: 544 0 -0.3256 -Adsorbate-atom-charge: 544 1 0.6512 -Adsorbate-atom-charge: 544 2 -0.3256 -Adsorbate-atom-charge: 545 0 -0.3256 -Adsorbate-atom-charge: 545 1 0.6512 -Adsorbate-atom-charge: 545 2 -0.3256 -Adsorbate-atom-charge: 546 0 -0.3256 -Adsorbate-atom-charge: 546 1 0.6512 -Adsorbate-atom-charge: 546 2 -0.3256 -Adsorbate-atom-charge: 547 0 -0.3256 -Adsorbate-atom-charge: 547 1 0.6512 -Adsorbate-atom-charge: 547 2 -0.3256 -Adsorbate-atom-charge: 548 0 -0.3256 -Adsorbate-atom-charge: 548 1 0.6512 -Adsorbate-atom-charge: 548 2 -0.3256 -Adsorbate-atom-charge: 549 0 -0.3256 -Adsorbate-atom-charge: 549 1 0.6512 -Adsorbate-atom-charge: 549 2 -0.3256 -Adsorbate-atom-charge: 550 0 -0.3256 -Adsorbate-atom-charge: 550 1 0.6512 -Adsorbate-atom-charge: 550 2 -0.3256 -Adsorbate-atom-charge: 551 0 -0.3256 -Adsorbate-atom-charge: 551 1 0.6512 -Adsorbate-atom-charge: 551 2 -0.3256 -Adsorbate-atom-charge: 552 0 -0.3256 -Adsorbate-atom-charge: 552 1 0.6512 -Adsorbate-atom-charge: 552 2 -0.3256 -Adsorbate-atom-charge: 553 0 -0.3256 -Adsorbate-atom-charge: 553 1 0.6512 -Adsorbate-atom-charge: 553 2 -0.3256 -Adsorbate-atom-charge: 554 0 -0.3256 -Adsorbate-atom-charge: 554 1 0.6512 -Adsorbate-atom-charge: 554 2 -0.3256 -Adsorbate-atom-charge: 555 0 -0.3256 -Adsorbate-atom-charge: 555 1 0.6512 -Adsorbate-atom-charge: 555 2 -0.3256 -Adsorbate-atom-charge: 556 0 -0.3256 -Adsorbate-atom-charge: 556 1 0.6512 -Adsorbate-atom-charge: 556 2 -0.3256 -Adsorbate-atom-charge: 557 0 -0.3256 -Adsorbate-atom-charge: 557 1 0.6512 -Adsorbate-atom-charge: 557 2 -0.3256 -Adsorbate-atom-charge: 558 0 -0.3256 -Adsorbate-atom-charge: 558 1 0.6512 -Adsorbate-atom-charge: 558 2 -0.3256 -Adsorbate-atom-charge: 559 0 -0.3256 -Adsorbate-atom-charge: 559 1 0.6512 -Adsorbate-atom-charge: 559 2 -0.3256 -Adsorbate-atom-charge: 560 0 -0.3256 -Adsorbate-atom-charge: 560 1 0.6512 -Adsorbate-atom-charge: 560 2 -0.3256 -Adsorbate-atom-charge: 561 0 -0.3256 -Adsorbate-atom-charge: 561 1 0.6512 -Adsorbate-atom-charge: 561 2 -0.3256 -Adsorbate-atom-charge: 562 0 -0.3256 -Adsorbate-atom-charge: 562 1 0.6512 -Adsorbate-atom-charge: 562 2 -0.3256 -Adsorbate-atom-charge: 563 0 -0.3256 -Adsorbate-atom-charge: 563 1 0.6512 -Adsorbate-atom-charge: 563 2 -0.3256 -Adsorbate-atom-charge: 564 0 -0.3256 -Adsorbate-atom-charge: 564 1 0.6512 -Adsorbate-atom-charge: 564 2 -0.3256 -Adsorbate-atom-charge: 565 0 -0.3256 -Adsorbate-atom-charge: 565 1 0.6512 -Adsorbate-atom-charge: 565 2 -0.3256 -Adsorbate-atom-charge: 566 0 -0.3256 -Adsorbate-atom-charge: 566 1 0.6512 -Adsorbate-atom-charge: 566 2 -0.3256 -Adsorbate-atom-charge: 567 0 -0.3256 -Adsorbate-atom-charge: 567 1 0.6512 -Adsorbate-atom-charge: 567 2 -0.3256 -Adsorbate-atom-charge: 568 0 -0.3256 -Adsorbate-atom-charge: 568 1 0.6512 -Adsorbate-atom-charge: 568 2 -0.3256 -Adsorbate-atom-charge: 569 0 -0.3256 -Adsorbate-atom-charge: 569 1 0.6512 -Adsorbate-atom-charge: 569 2 -0.3256 -Adsorbate-atom-charge: 570 0 -0.3256 -Adsorbate-atom-charge: 570 1 0.6512 -Adsorbate-atom-charge: 570 2 -0.3256 -Adsorbate-atom-charge: 571 0 -0.3256 -Adsorbate-atom-charge: 571 1 0.6512 -Adsorbate-atom-charge: 571 2 -0.3256 -Adsorbate-atom-charge: 572 0 -0.3256 -Adsorbate-atom-charge: 572 1 0.6512 -Adsorbate-atom-charge: 572 2 -0.3256 -Adsorbate-atom-charge: 573 0 -0.3256 -Adsorbate-atom-charge: 573 1 0.6512 -Adsorbate-atom-charge: 573 2 -0.3256 -Adsorbate-atom-charge: 574 0 -0.3256 -Adsorbate-atom-charge: 574 1 0.6512 -Adsorbate-atom-charge: 574 2 -0.3256 -Adsorbate-atom-charge: 575 0 -0.3256 -Adsorbate-atom-charge: 575 1 0.6512 -Adsorbate-atom-charge: 575 2 -0.3256 -Adsorbate-atom-charge: 576 0 -0.3256 -Adsorbate-atom-charge: 576 1 0.6512 -Adsorbate-atom-charge: 576 2 -0.3256 -Adsorbate-atom-charge: 577 0 -0.3256 -Adsorbate-atom-charge: 577 1 0.6512 -Adsorbate-atom-charge: 577 2 -0.3256 -Adsorbate-atom-charge: 578 0 -0.3256 -Adsorbate-atom-charge: 578 1 0.6512 -Adsorbate-atom-charge: 578 2 -0.3256 -Adsorbate-atom-charge: 579 0 -0.3256 -Adsorbate-atom-charge: 579 1 0.6512 -Adsorbate-atom-charge: 579 2 -0.3256 -Adsorbate-atom-charge: 580 0 -0.3256 -Adsorbate-atom-charge: 580 1 0.6512 -Adsorbate-atom-charge: 580 2 -0.3256 -Adsorbate-atom-charge: 581 0 -0.3256 -Adsorbate-atom-charge: 581 1 0.6512 -Adsorbate-atom-charge: 581 2 -0.3256 -Adsorbate-atom-charge: 582 0 -0.3256 -Adsorbate-atom-charge: 582 1 0.6512 -Adsorbate-atom-charge: 582 2 -0.3256 -Adsorbate-atom-charge: 583 0 -0.3256 -Adsorbate-atom-charge: 583 1 0.6512 -Adsorbate-atom-charge: 583 2 -0.3256 -Adsorbate-atom-charge: 584 0 -0.3256 -Adsorbate-atom-charge: 584 1 0.6512 -Adsorbate-atom-charge: 584 2 -0.3256 -Adsorbate-atom-charge: 585 0 -0.3256 -Adsorbate-atom-charge: 585 1 0.6512 -Adsorbate-atom-charge: 585 2 -0.3256 -Adsorbate-atom-charge: 586 0 -0.3256 -Adsorbate-atom-charge: 586 1 0.6512 -Adsorbate-atom-charge: 586 2 -0.3256 -Adsorbate-atom-charge: 587 0 -0.3256 -Adsorbate-atom-charge: 587 1 0.6512 -Adsorbate-atom-charge: 587 2 -0.3256 -Adsorbate-atom-charge: 588 0 -0.3256 -Adsorbate-atom-charge: 588 1 0.6512 -Adsorbate-atom-charge: 588 2 -0.3256 -Adsorbate-atom-charge: 589 0 -0.3256 -Adsorbate-atom-charge: 589 1 0.6512 -Adsorbate-atom-charge: 589 2 -0.3256 -Adsorbate-atom-charge: 590 0 -0.3256 -Adsorbate-atom-charge: 590 1 0.6512 -Adsorbate-atom-charge: 590 2 -0.3256 -Adsorbate-atom-charge: 591 0 -0.3256 -Adsorbate-atom-charge: 591 1 0.6512 -Adsorbate-atom-charge: 591 2 -0.3256 -Adsorbate-atom-charge: 592 0 -0.3256 -Adsorbate-atom-charge: 592 1 0.6512 -Adsorbate-atom-charge: 592 2 -0.3256 -Adsorbate-atom-charge: 593 0 -0.3256 -Adsorbate-atom-charge: 593 1 0.6512 -Adsorbate-atom-charge: 593 2 -0.3256 -Adsorbate-atom-charge: 594 0 -0.3256 -Adsorbate-atom-charge: 594 1 0.6512 -Adsorbate-atom-charge: 594 2 -0.3256 -Adsorbate-atom-charge: 595 0 -0.3256 -Adsorbate-atom-charge: 595 1 0.6512 -Adsorbate-atom-charge: 595 2 -0.3256 -Adsorbate-atom-charge: 596 0 -0.3256 -Adsorbate-atom-charge: 596 1 0.6512 -Adsorbate-atom-charge: 596 2 -0.3256 -Adsorbate-atom-charge: 597 0 -0.3256 -Adsorbate-atom-charge: 597 1 0.6512 -Adsorbate-atom-charge: 597 2 -0.3256 -Adsorbate-atom-charge: 598 0 -0.3256 -Adsorbate-atom-charge: 598 1 0.6512 -Adsorbate-atom-charge: 598 2 -0.3256 +Adsorbate-atom-charge: 0 0 -0.35 +Adsorbate-atom-charge: 0 1 0.7 +Adsorbate-atom-charge: 0 2 -0.35 +Adsorbate-atom-charge: 1 0 -0.35 +Adsorbate-atom-charge: 1 1 0.7 +Adsorbate-atom-charge: 1 2 -0.35 +Adsorbate-atom-charge: 2 0 -0.35 +Adsorbate-atom-charge: 2 1 0.7 +Adsorbate-atom-charge: 2 2 -0.35 +Adsorbate-atom-charge: 3 0 -0.35 +Adsorbate-atom-charge: 3 1 0.7 +Adsorbate-atom-charge: 3 2 -0.35 +Adsorbate-atom-charge: 4 0 -0.35 +Adsorbate-atom-charge: 4 1 0.7 +Adsorbate-atom-charge: 4 2 -0.35 +Adsorbate-atom-charge: 5 0 -0.35 +Adsorbate-atom-charge: 5 1 0.7 +Adsorbate-atom-charge: 5 2 -0.35 +Adsorbate-atom-charge: 6 0 -0.35 +Adsorbate-atom-charge: 6 1 0.7 +Adsorbate-atom-charge: 6 2 -0.35 +Adsorbate-atom-charge: 7 0 -0.35 +Adsorbate-atom-charge: 7 1 0.7 +Adsorbate-atom-charge: 7 2 -0.35 +Adsorbate-atom-charge: 8 0 -0.35 +Adsorbate-atom-charge: 8 1 0.7 +Adsorbate-atom-charge: 8 2 -0.35 +Adsorbate-atom-charge: 9 0 -0.35 +Adsorbate-atom-charge: 9 1 0.7 +Adsorbate-atom-charge: 9 2 -0.35 +Adsorbate-atom-charge: 10 0 -0.35 +Adsorbate-atom-charge: 10 1 0.7 +Adsorbate-atom-charge: 10 2 -0.35 +Adsorbate-atom-charge: 11 0 -0.35 +Adsorbate-atom-charge: 11 1 0.7 +Adsorbate-atom-charge: 11 2 -0.35 +Adsorbate-atom-charge: 12 0 -0.35 +Adsorbate-atom-charge: 12 1 0.7 +Adsorbate-atom-charge: 12 2 -0.35 +Adsorbate-atom-charge: 13 0 -0.35 +Adsorbate-atom-charge: 13 1 0.7 +Adsorbate-atom-charge: 13 2 -0.35 +Adsorbate-atom-charge: 14 0 -0.35 +Adsorbate-atom-charge: 14 1 0.7 +Adsorbate-atom-charge: 14 2 -0.35 +Adsorbate-atom-charge: 15 0 -0.35 +Adsorbate-atom-charge: 15 1 0.7 +Adsorbate-atom-charge: 15 2 -0.35 +Adsorbate-atom-charge: 16 0 -0.35 +Adsorbate-atom-charge: 16 1 0.7 +Adsorbate-atom-charge: 16 2 -0.35 +Adsorbate-atom-charge: 17 0 -0.35 +Adsorbate-atom-charge: 17 1 0.7 +Adsorbate-atom-charge: 17 2 -0.35 +Adsorbate-atom-charge: 18 0 -0.35 +Adsorbate-atom-charge: 18 1 0.7 +Adsorbate-atom-charge: 18 2 -0.35 +Adsorbate-atom-charge: 19 0 -0.35 +Adsorbate-atom-charge: 19 1 0.7 +Adsorbate-atom-charge: 19 2 -0.35 +Adsorbate-atom-charge: 20 0 -0.35 +Adsorbate-atom-charge: 20 1 0.7 +Adsorbate-atom-charge: 20 2 -0.35 +Adsorbate-atom-charge: 21 0 -0.35 +Adsorbate-atom-charge: 21 1 0.7 +Adsorbate-atom-charge: 21 2 -0.35 +Adsorbate-atom-charge: 22 0 -0.35 +Adsorbate-atom-charge: 22 1 0.7 +Adsorbate-atom-charge: 22 2 -0.35 +Adsorbate-atom-charge: 23 0 -0.35 +Adsorbate-atom-charge: 23 1 0.7 +Adsorbate-atom-charge: 23 2 -0.35 +Adsorbate-atom-charge: 24 0 -0.35 +Adsorbate-atom-charge: 24 1 0.7 +Adsorbate-atom-charge: 24 2 -0.35 +Adsorbate-atom-charge: 25 0 -0.35 +Adsorbate-atom-charge: 25 1 0.7 +Adsorbate-atom-charge: 25 2 -0.35 +Adsorbate-atom-charge: 26 0 -0.35 +Adsorbate-atom-charge: 26 1 0.7 +Adsorbate-atom-charge: 26 2 -0.35 +Adsorbate-atom-charge: 27 0 -0.35 +Adsorbate-atom-charge: 27 1 0.7 +Adsorbate-atom-charge: 27 2 -0.35 +Adsorbate-atom-charge: 28 0 -0.35 +Adsorbate-atom-charge: 28 1 0.7 +Adsorbate-atom-charge: 28 2 -0.35 +Adsorbate-atom-charge: 29 0 -0.35 +Adsorbate-atom-charge: 29 1 0.7 +Adsorbate-atom-charge: 29 2 -0.35 +Adsorbate-atom-charge: 30 0 -0.35 +Adsorbate-atom-charge: 30 1 0.7 +Adsorbate-atom-charge: 30 2 -0.35 +Adsorbate-atom-charge: 31 0 -0.35 +Adsorbate-atom-charge: 31 1 0.7 +Adsorbate-atom-charge: 31 2 -0.35 +Adsorbate-atom-charge: 32 0 -0.35 +Adsorbate-atom-charge: 32 1 0.7 +Adsorbate-atom-charge: 32 2 -0.35 +Adsorbate-atom-charge: 33 0 -0.35 +Adsorbate-atom-charge: 33 1 0.7 +Adsorbate-atom-charge: 33 2 -0.35 +Adsorbate-atom-charge: 34 0 -0.35 +Adsorbate-atom-charge: 34 1 0.7 +Adsorbate-atom-charge: 34 2 -0.35 +Adsorbate-atom-charge: 35 0 -0.35 +Adsorbate-atom-charge: 35 1 0.7 +Adsorbate-atom-charge: 35 2 -0.35 +Adsorbate-atom-charge: 36 0 -0.35 +Adsorbate-atom-charge: 36 1 0.7 +Adsorbate-atom-charge: 36 2 -0.35 +Adsorbate-atom-charge: 37 0 -0.35 +Adsorbate-atom-charge: 37 1 0.7 +Adsorbate-atom-charge: 37 2 -0.35 +Adsorbate-atom-charge: 38 0 -0.35 +Adsorbate-atom-charge: 38 1 0.7 +Adsorbate-atom-charge: 38 2 -0.35 +Adsorbate-atom-charge: 39 0 -0.35 +Adsorbate-atom-charge: 39 1 0.7 +Adsorbate-atom-charge: 39 2 -0.35 +Adsorbate-atom-charge: 40 0 -0.35 +Adsorbate-atom-charge: 40 1 0.7 +Adsorbate-atom-charge: 40 2 -0.35 +Adsorbate-atom-charge: 41 0 -0.35 +Adsorbate-atom-charge: 41 1 0.7 +Adsorbate-atom-charge: 41 2 -0.35 +Adsorbate-atom-charge: 42 0 -0.35 +Adsorbate-atom-charge: 42 1 0.7 +Adsorbate-atom-charge: 42 2 -0.35 +Adsorbate-atom-charge: 43 0 -0.35 +Adsorbate-atom-charge: 43 1 0.7 +Adsorbate-atom-charge: 43 2 -0.35 +Adsorbate-atom-charge: 44 0 -0.35 +Adsorbate-atom-charge: 44 1 0.7 +Adsorbate-atom-charge: 44 2 -0.35 +Adsorbate-atom-charge: 45 0 -0.35 +Adsorbate-atom-charge: 45 1 0.7 +Adsorbate-atom-charge: 45 2 -0.35 +Adsorbate-atom-charge: 46 0 -0.35 +Adsorbate-atom-charge: 46 1 0.7 +Adsorbate-atom-charge: 46 2 -0.35 +Adsorbate-atom-charge: 47 0 -0.35 +Adsorbate-atom-charge: 47 1 0.7 +Adsorbate-atom-charge: 47 2 -0.35 +Adsorbate-atom-charge: 48 0 -0.35 +Adsorbate-atom-charge: 48 1 0.7 +Adsorbate-atom-charge: 48 2 -0.35 +Adsorbate-atom-charge: 49 0 -0.35 +Adsorbate-atom-charge: 49 1 0.7 +Adsorbate-atom-charge: 49 2 -0.35 +Adsorbate-atom-charge: 50 0 -0.35 +Adsorbate-atom-charge: 50 1 0.7 +Adsorbate-atom-charge: 50 2 -0.35 +Adsorbate-atom-charge: 51 0 -0.35 +Adsorbate-atom-charge: 51 1 0.7 +Adsorbate-atom-charge: 51 2 -0.35 +Adsorbate-atom-charge: 52 0 -0.35 +Adsorbate-atom-charge: 52 1 0.7 +Adsorbate-atom-charge: 52 2 -0.35 +Adsorbate-atom-charge: 53 0 -0.35 +Adsorbate-atom-charge: 53 1 0.7 +Adsorbate-atom-charge: 53 2 -0.35 +Adsorbate-atom-charge: 54 0 -0.35 +Adsorbate-atom-charge: 54 1 0.7 +Adsorbate-atom-charge: 54 2 -0.35 +Adsorbate-atom-charge: 55 0 -0.35 +Adsorbate-atom-charge: 55 1 0.7 +Adsorbate-atom-charge: 55 2 -0.35 +Adsorbate-atom-charge: 56 0 -0.35 +Adsorbate-atom-charge: 56 1 0.7 +Adsorbate-atom-charge: 56 2 -0.35 +Adsorbate-atom-charge: 57 0 -0.35 +Adsorbate-atom-charge: 57 1 0.7 +Adsorbate-atom-charge: 57 2 -0.35 +Adsorbate-atom-charge: 58 0 -0.35 +Adsorbate-atom-charge: 58 1 0.7 +Adsorbate-atom-charge: 58 2 -0.35 +Adsorbate-atom-charge: 59 0 -0.35 +Adsorbate-atom-charge: 59 1 0.7 +Adsorbate-atom-charge: 59 2 -0.35 +Adsorbate-atom-charge: 60 0 -0.35 +Adsorbate-atom-charge: 60 1 0.7 +Adsorbate-atom-charge: 60 2 -0.35 +Adsorbate-atom-charge: 61 0 -0.35 +Adsorbate-atom-charge: 61 1 0.7 +Adsorbate-atom-charge: 61 2 -0.35 +Adsorbate-atom-charge: 62 0 -0.35 +Adsorbate-atom-charge: 62 1 0.7 +Adsorbate-atom-charge: 62 2 -0.35 +Adsorbate-atom-charge: 63 0 -0.35 +Adsorbate-atom-charge: 63 1 0.7 +Adsorbate-atom-charge: 63 2 -0.35 +Adsorbate-atom-charge: 64 0 -0.35 +Adsorbate-atom-charge: 64 1 0.7 +Adsorbate-atom-charge: 64 2 -0.35 +Adsorbate-atom-charge: 65 0 -0.35 +Adsorbate-atom-charge: 65 1 0.7 +Adsorbate-atom-charge: 65 2 -0.35 +Adsorbate-atom-charge: 66 0 -0.35 +Adsorbate-atom-charge: 66 1 0.7 +Adsorbate-atom-charge: 66 2 -0.35 +Adsorbate-atom-charge: 67 0 -0.35 +Adsorbate-atom-charge: 67 1 0.7 +Adsorbate-atom-charge: 67 2 -0.35 +Adsorbate-atom-charge: 68 0 -0.35 +Adsorbate-atom-charge: 68 1 0.7 +Adsorbate-atom-charge: 68 2 -0.35 +Adsorbate-atom-charge: 69 0 -0.35 +Adsorbate-atom-charge: 69 1 0.7 +Adsorbate-atom-charge: 69 2 -0.35 +Adsorbate-atom-charge: 70 0 -0.35 +Adsorbate-atom-charge: 70 1 0.7 +Adsorbate-atom-charge: 70 2 -0.35 +Adsorbate-atom-charge: 71 0 -0.35 +Adsorbate-atom-charge: 71 1 0.7 +Adsorbate-atom-charge: 71 2 -0.35 +Adsorbate-atom-charge: 72 0 -0.35 +Adsorbate-atom-charge: 72 1 0.7 +Adsorbate-atom-charge: 72 2 -0.35 +Adsorbate-atom-charge: 73 0 -0.35 +Adsorbate-atom-charge: 73 1 0.7 +Adsorbate-atom-charge: 73 2 -0.35 +Adsorbate-atom-charge: 74 0 -0.35 +Adsorbate-atom-charge: 74 1 0.7 +Adsorbate-atom-charge: 74 2 -0.35 +Adsorbate-atom-charge: 75 0 -0.35 +Adsorbate-atom-charge: 75 1 0.7 +Adsorbate-atom-charge: 75 2 -0.35 +Adsorbate-atom-charge: 76 0 -0.35 +Adsorbate-atom-charge: 76 1 0.7 +Adsorbate-atom-charge: 76 2 -0.35 +Adsorbate-atom-charge: 77 0 -0.35 +Adsorbate-atom-charge: 77 1 0.7 +Adsorbate-atom-charge: 77 2 -0.35 +Adsorbate-atom-charge: 78 0 -0.35 +Adsorbate-atom-charge: 78 1 0.7 +Adsorbate-atom-charge: 78 2 -0.35 +Adsorbate-atom-charge: 79 0 -0.35 +Adsorbate-atom-charge: 79 1 0.7 +Adsorbate-atom-charge: 79 2 -0.35 +Adsorbate-atom-charge: 80 0 -0.35 +Adsorbate-atom-charge: 80 1 0.7 +Adsorbate-atom-charge: 80 2 -0.35 +Adsorbate-atom-charge: 81 0 -0.35 +Adsorbate-atom-charge: 81 1 0.7 +Adsorbate-atom-charge: 81 2 -0.35 +Adsorbate-atom-charge: 82 0 -0.35 +Adsorbate-atom-charge: 82 1 0.7 +Adsorbate-atom-charge: 82 2 -0.35 +Adsorbate-atom-charge: 83 0 -0.35 +Adsorbate-atom-charge: 83 1 0.7 +Adsorbate-atom-charge: 83 2 -0.35 +Adsorbate-atom-charge: 84 0 -0.35 +Adsorbate-atom-charge: 84 1 0.7 +Adsorbate-atom-charge: 84 2 -0.35 +Adsorbate-atom-charge: 85 0 -0.35 +Adsorbate-atom-charge: 85 1 0.7 +Adsorbate-atom-charge: 85 2 -0.35 +Adsorbate-atom-charge: 86 0 -0.35 +Adsorbate-atom-charge: 86 1 0.7 +Adsorbate-atom-charge: 86 2 -0.35 +Adsorbate-atom-charge: 87 0 -0.35 +Adsorbate-atom-charge: 87 1 0.7 +Adsorbate-atom-charge: 87 2 -0.35 +Adsorbate-atom-charge: 88 0 -0.35 +Adsorbate-atom-charge: 88 1 0.7 +Adsorbate-atom-charge: 88 2 -0.35 +Adsorbate-atom-charge: 89 0 -0.35 +Adsorbate-atom-charge: 89 1 0.7 +Adsorbate-atom-charge: 89 2 -0.35 +Adsorbate-atom-charge: 90 0 -0.35 +Adsorbate-atom-charge: 90 1 0.7 +Adsorbate-atom-charge: 90 2 -0.35 +Adsorbate-atom-charge: 91 0 -0.35 +Adsorbate-atom-charge: 91 1 0.7 +Adsorbate-atom-charge: 91 2 -0.35 +Adsorbate-atom-charge: 92 0 -0.35 +Adsorbate-atom-charge: 92 1 0.7 +Adsorbate-atom-charge: 92 2 -0.35 +Adsorbate-atom-charge: 93 0 -0.35 +Adsorbate-atom-charge: 93 1 0.7 +Adsorbate-atom-charge: 93 2 -0.35 +Adsorbate-atom-charge: 94 0 -0.35 +Adsorbate-atom-charge: 94 1 0.7 +Adsorbate-atom-charge: 94 2 -0.35 +Adsorbate-atom-charge: 95 0 -0.35 +Adsorbate-atom-charge: 95 1 0.7 +Adsorbate-atom-charge: 95 2 -0.35 +Adsorbate-atom-charge: 96 0 -0.35 +Adsorbate-atom-charge: 96 1 0.7 +Adsorbate-atom-charge: 96 2 -0.35 +Adsorbate-atom-charge: 97 0 -0.35 +Adsorbate-atom-charge: 97 1 0.7 +Adsorbate-atom-charge: 97 2 -0.35 +Adsorbate-atom-charge: 98 0 -0.35 +Adsorbate-atom-charge: 98 1 0.7 +Adsorbate-atom-charge: 98 2 -0.35 +Adsorbate-atom-charge: 99 0 -0.35 +Adsorbate-atom-charge: 99 1 0.7 +Adsorbate-atom-charge: 99 2 -0.35 +Adsorbate-atom-charge: 100 0 -0.35 +Adsorbate-atom-charge: 100 1 0.7 +Adsorbate-atom-charge: 100 2 -0.35 +Adsorbate-atom-charge: 101 0 -0.35 +Adsorbate-atom-charge: 101 1 0.7 +Adsorbate-atom-charge: 101 2 -0.35 +Adsorbate-atom-charge: 102 0 -0.35 +Adsorbate-atom-charge: 102 1 0.7 +Adsorbate-atom-charge: 102 2 -0.35 +Adsorbate-atom-charge: 103 0 -0.35 +Adsorbate-atom-charge: 103 1 0.7 +Adsorbate-atom-charge: 103 2 -0.35 +Adsorbate-atom-charge: 104 0 -0.35 +Adsorbate-atom-charge: 104 1 0.7 +Adsorbate-atom-charge: 104 2 -0.35 +Adsorbate-atom-charge: 105 0 -0.35 +Adsorbate-atom-charge: 105 1 0.7 +Adsorbate-atom-charge: 105 2 -0.35 +Adsorbate-atom-charge: 106 0 -0.35 +Adsorbate-atom-charge: 106 1 0.7 +Adsorbate-atom-charge: 106 2 -0.35 +Adsorbate-atom-charge: 107 0 -0.35 +Adsorbate-atom-charge: 107 1 0.7 +Adsorbate-atom-charge: 107 2 -0.35 +Adsorbate-atom-charge: 108 0 -0.35 +Adsorbate-atom-charge: 108 1 0.7 +Adsorbate-atom-charge: 108 2 -0.35 +Adsorbate-atom-charge: 109 0 -0.35 +Adsorbate-atom-charge: 109 1 0.7 +Adsorbate-atom-charge: 109 2 -0.35 +Adsorbate-atom-charge: 110 0 -0.35 +Adsorbate-atom-charge: 110 1 0.7 +Adsorbate-atom-charge: 110 2 -0.35 +Adsorbate-atom-charge: 111 0 -0.35 +Adsorbate-atom-charge: 111 1 0.7 +Adsorbate-atom-charge: 111 2 -0.35 +Adsorbate-atom-charge: 112 0 -0.35 +Adsorbate-atom-charge: 112 1 0.7 +Adsorbate-atom-charge: 112 2 -0.35 +Adsorbate-atom-charge: 113 0 -0.35 +Adsorbate-atom-charge: 113 1 0.7 +Adsorbate-atom-charge: 113 2 -0.35 +Adsorbate-atom-charge: 114 0 -0.35 +Adsorbate-atom-charge: 114 1 0.7 +Adsorbate-atom-charge: 114 2 -0.35 +Adsorbate-atom-charge: 115 0 -0.35 +Adsorbate-atom-charge: 115 1 0.7 +Adsorbate-atom-charge: 115 2 -0.35 +Adsorbate-atom-charge: 116 0 -0.35 +Adsorbate-atom-charge: 116 1 0.7 +Adsorbate-atom-charge: 116 2 -0.35 +Adsorbate-atom-charge: 117 0 -0.35 +Adsorbate-atom-charge: 117 1 0.7 +Adsorbate-atom-charge: 117 2 -0.35 +Adsorbate-atom-charge: 118 0 -0.35 +Adsorbate-atom-charge: 118 1 0.7 +Adsorbate-atom-charge: 118 2 -0.35 +Adsorbate-atom-charge: 119 0 -0.35 +Adsorbate-atom-charge: 119 1 0.7 +Adsorbate-atom-charge: 119 2 -0.35 +Adsorbate-atom-charge: 120 0 -0.35 +Adsorbate-atom-charge: 120 1 0.7 +Adsorbate-atom-charge: 120 2 -0.35 +Adsorbate-atom-charge: 121 0 -0.35 +Adsorbate-atom-charge: 121 1 0.7 +Adsorbate-atom-charge: 121 2 -0.35 +Adsorbate-atom-charge: 122 0 -0.35 +Adsorbate-atom-charge: 122 1 0.7 +Adsorbate-atom-charge: 122 2 -0.35 +Adsorbate-atom-charge: 123 0 -0.35 +Adsorbate-atom-charge: 123 1 0.7 +Adsorbate-atom-charge: 123 2 -0.35 +Adsorbate-atom-charge: 124 0 -0.35 +Adsorbate-atom-charge: 124 1 0.7 +Adsorbate-atom-charge: 124 2 -0.35 +Adsorbate-atom-charge: 125 0 -0.35 +Adsorbate-atom-charge: 125 1 0.7 +Adsorbate-atom-charge: 125 2 -0.35 +Adsorbate-atom-charge: 126 0 -0.35 +Adsorbate-atom-charge: 126 1 0.7 +Adsorbate-atom-charge: 126 2 -0.35 +Adsorbate-atom-charge: 127 0 -0.35 +Adsorbate-atom-charge: 127 1 0.7 +Adsorbate-atom-charge: 127 2 -0.35 +Adsorbate-atom-charge: 128 0 -0.35 +Adsorbate-atom-charge: 128 1 0.7 +Adsorbate-atom-charge: 128 2 -0.35 +Adsorbate-atom-charge: 129 0 -0.35 +Adsorbate-atom-charge: 129 1 0.7 +Adsorbate-atom-charge: 129 2 -0.35 +Adsorbate-atom-charge: 130 0 -0.35 +Adsorbate-atom-charge: 130 1 0.7 +Adsorbate-atom-charge: 130 2 -0.35 +Adsorbate-atom-charge: 131 0 -0.35 +Adsorbate-atom-charge: 131 1 0.7 +Adsorbate-atom-charge: 131 2 -0.35 +Adsorbate-atom-charge: 132 0 -0.35 +Adsorbate-atom-charge: 132 1 0.7 +Adsorbate-atom-charge: 132 2 -0.35 +Adsorbate-atom-charge: 133 0 -0.35 +Adsorbate-atom-charge: 133 1 0.7 +Adsorbate-atom-charge: 133 2 -0.35 +Adsorbate-atom-charge: 134 0 -0.35 +Adsorbate-atom-charge: 134 1 0.7 +Adsorbate-atom-charge: 134 2 -0.35 +Adsorbate-atom-charge: 135 0 -0.35 +Adsorbate-atom-charge: 135 1 0.7 +Adsorbate-atom-charge: 135 2 -0.35 +Adsorbate-atom-charge: 136 0 -0.35 +Adsorbate-atom-charge: 136 1 0.7 +Adsorbate-atom-charge: 136 2 -0.35 +Adsorbate-atom-charge: 137 0 -0.35 +Adsorbate-atom-charge: 137 1 0.7 +Adsorbate-atom-charge: 137 2 -0.35 +Adsorbate-atom-charge: 138 0 -0.35 +Adsorbate-atom-charge: 138 1 0.7 +Adsorbate-atom-charge: 138 2 -0.35 +Adsorbate-atom-charge: 139 0 -0.35 +Adsorbate-atom-charge: 139 1 0.7 +Adsorbate-atom-charge: 139 2 -0.35 +Adsorbate-atom-charge: 140 0 -0.35 +Adsorbate-atom-charge: 140 1 0.7 +Adsorbate-atom-charge: 140 2 -0.35 +Adsorbate-atom-charge: 141 0 -0.35 +Adsorbate-atom-charge: 141 1 0.7 +Adsorbate-atom-charge: 141 2 -0.35 +Adsorbate-atom-charge: 142 0 -0.35 +Adsorbate-atom-charge: 142 1 0.7 +Adsorbate-atom-charge: 142 2 -0.35 +Adsorbate-atom-charge: 143 0 -0.35 +Adsorbate-atom-charge: 143 1 0.7 +Adsorbate-atom-charge: 143 2 -0.35 +Adsorbate-atom-charge: 144 0 -0.35 +Adsorbate-atom-charge: 144 1 0.7 +Adsorbate-atom-charge: 144 2 -0.35 +Adsorbate-atom-charge: 145 0 -0.35 +Adsorbate-atom-charge: 145 1 0.7 +Adsorbate-atom-charge: 145 2 -0.35 +Adsorbate-atom-charge: 146 0 -0.35 +Adsorbate-atom-charge: 146 1 0.7 +Adsorbate-atom-charge: 146 2 -0.35 +Adsorbate-atom-charge: 147 0 -0.35 +Adsorbate-atom-charge: 147 1 0.7 +Adsorbate-atom-charge: 147 2 -0.35 +Adsorbate-atom-charge: 148 0 -0.35 +Adsorbate-atom-charge: 148 1 0.7 +Adsorbate-atom-charge: 148 2 -0.35 +Adsorbate-atom-charge: 149 0 -0.35 +Adsorbate-atom-charge: 149 1 0.7 +Adsorbate-atom-charge: 149 2 -0.35 +Adsorbate-atom-charge: 150 0 -0.35 +Adsorbate-atom-charge: 150 1 0.7 +Adsorbate-atom-charge: 150 2 -0.35 +Adsorbate-atom-charge: 151 0 -0.35 +Adsorbate-atom-charge: 151 1 0.7 +Adsorbate-atom-charge: 151 2 -0.35 +Adsorbate-atom-charge: 152 0 -0.35 +Adsorbate-atom-charge: 152 1 0.7 +Adsorbate-atom-charge: 152 2 -0.35 +Adsorbate-atom-charge: 153 0 -0.35 +Adsorbate-atom-charge: 153 1 0.7 +Adsorbate-atom-charge: 153 2 -0.35 +Adsorbate-atom-charge: 154 0 -0.35 +Adsorbate-atom-charge: 154 1 0.7 +Adsorbate-atom-charge: 154 2 -0.35 +Adsorbate-atom-charge: 155 0 -0.35 +Adsorbate-atom-charge: 155 1 0.7 +Adsorbate-atom-charge: 155 2 -0.35 +Adsorbate-atom-charge: 156 0 -0.35 +Adsorbate-atom-charge: 156 1 0.7 +Adsorbate-atom-charge: 156 2 -0.35 +Adsorbate-atom-charge: 157 0 -0.35 +Adsorbate-atom-charge: 157 1 0.7 +Adsorbate-atom-charge: 157 2 -0.35 +Adsorbate-atom-charge: 158 0 -0.35 +Adsorbate-atom-charge: 158 1 0.7 +Adsorbate-atom-charge: 158 2 -0.35 +Adsorbate-atom-charge: 159 0 -0.35 +Adsorbate-atom-charge: 159 1 0.7 +Adsorbate-atom-charge: 159 2 -0.35 +Adsorbate-atom-charge: 160 0 -0.35 +Adsorbate-atom-charge: 160 1 0.7 +Adsorbate-atom-charge: 160 2 -0.35 +Adsorbate-atom-charge: 161 0 -0.35 +Adsorbate-atom-charge: 161 1 0.7 +Adsorbate-atom-charge: 161 2 -0.35 +Adsorbate-atom-charge: 162 0 -0.35 +Adsorbate-atom-charge: 162 1 0.7 +Adsorbate-atom-charge: 162 2 -0.35 +Adsorbate-atom-charge: 163 0 -0.35 +Adsorbate-atom-charge: 163 1 0.7 +Adsorbate-atom-charge: 163 2 -0.35 +Adsorbate-atom-charge: 164 0 -0.35 +Adsorbate-atom-charge: 164 1 0.7 +Adsorbate-atom-charge: 164 2 -0.35 +Adsorbate-atom-charge: 165 0 -0.35 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Adsorbate-atom-scaling: 0 0 1 Adsorbate-atom-scaling: 0 1 1 Adsorbate-atom-scaling: 0 2 1 @@ -7779,1251 +2799,6 @@ Adsorbate-atom-scaling: 182 2 1 Adsorbate-atom-scaling: 183 0 1 Adsorbate-atom-scaling: 183 1 1 Adsorbate-atom-scaling: 183 2 1 -Adsorbate-atom-scaling: 184 0 1 -Adsorbate-atom-scaling: 184 1 1 -Adsorbate-atom-scaling: 184 2 1 -Adsorbate-atom-scaling: 185 0 1 -Adsorbate-atom-scaling: 185 1 1 -Adsorbate-atom-scaling: 185 2 1 -Adsorbate-atom-scaling: 186 0 1 -Adsorbate-atom-scaling: 186 1 1 -Adsorbate-atom-scaling: 186 2 1 -Adsorbate-atom-scaling: 187 0 1 -Adsorbate-atom-scaling: 187 1 1 -Adsorbate-atom-scaling: 187 2 1 -Adsorbate-atom-scaling: 188 0 1 -Adsorbate-atom-scaling: 188 1 1 -Adsorbate-atom-scaling: 188 2 1 -Adsorbate-atom-scaling: 189 0 1 -Adsorbate-atom-scaling: 189 1 1 -Adsorbate-atom-scaling: 189 2 1 -Adsorbate-atom-scaling: 190 0 1 -Adsorbate-atom-scaling: 190 1 1 -Adsorbate-atom-scaling: 190 2 1 -Adsorbate-atom-scaling: 191 0 1 -Adsorbate-atom-scaling: 191 1 1 -Adsorbate-atom-scaling: 191 2 1 -Adsorbate-atom-scaling: 192 0 1 -Adsorbate-atom-scaling: 192 1 1 -Adsorbate-atom-scaling: 192 2 1 -Adsorbate-atom-scaling: 193 0 1 -Adsorbate-atom-scaling: 193 1 1 -Adsorbate-atom-scaling: 193 2 1 -Adsorbate-atom-scaling: 194 0 1 -Adsorbate-atom-scaling: 194 1 1 -Adsorbate-atom-scaling: 194 2 1 -Adsorbate-atom-scaling: 195 0 1 -Adsorbate-atom-scaling: 195 1 1 -Adsorbate-atom-scaling: 195 2 1 -Adsorbate-atom-scaling: 196 0 1 -Adsorbate-atom-scaling: 196 1 1 -Adsorbate-atom-scaling: 196 2 1 -Adsorbate-atom-scaling: 197 0 1 -Adsorbate-atom-scaling: 197 1 1 -Adsorbate-atom-scaling: 197 2 1 -Adsorbate-atom-scaling: 198 0 1 -Adsorbate-atom-scaling: 198 1 1 -Adsorbate-atom-scaling: 198 2 1 -Adsorbate-atom-scaling: 199 0 1 -Adsorbate-atom-scaling: 199 1 1 -Adsorbate-atom-scaling: 199 2 1 -Adsorbate-atom-scaling: 200 0 1 -Adsorbate-atom-scaling: 200 1 1 -Adsorbate-atom-scaling: 200 2 1 -Adsorbate-atom-scaling: 201 0 1 -Adsorbate-atom-scaling: 201 1 1 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-Adsorbate-atom-fixed: 585 1 0 0 0 -Adsorbate-atom-fixed: 585 2 0 0 0 -Adsorbate-atom-fixed: 586 0 0 0 0 -Adsorbate-atom-fixed: 586 1 0 0 0 -Adsorbate-atom-fixed: 586 2 0 0 0 -Adsorbate-atom-fixed: 587 0 0 0 0 -Adsorbate-atom-fixed: 587 1 0 0 0 -Adsorbate-atom-fixed: 587 2 0 0 0 -Adsorbate-atom-fixed: 588 0 0 0 0 -Adsorbate-atom-fixed: 588 1 0 0 0 -Adsorbate-atom-fixed: 588 2 0 0 0 -Adsorbate-atom-fixed: 589 0 0 0 0 -Adsorbate-atom-fixed: 589 1 0 0 0 -Adsorbate-atom-fixed: 589 2 0 0 0 -Adsorbate-atom-fixed: 590 0 0 0 0 -Adsorbate-atom-fixed: 590 1 0 0 0 -Adsorbate-atom-fixed: 590 2 0 0 0 -Adsorbate-atom-fixed: 591 0 0 0 0 -Adsorbate-atom-fixed: 591 1 0 0 0 -Adsorbate-atom-fixed: 591 2 0 0 0 -Adsorbate-atom-fixed: 592 0 0 0 0 -Adsorbate-atom-fixed: 592 1 0 0 0 -Adsorbate-atom-fixed: 592 2 0 0 0 -Adsorbate-atom-fixed: 593 0 0 0 0 -Adsorbate-atom-fixed: 593 1 0 0 0 -Adsorbate-atom-fixed: 593 2 0 0 0 -Adsorbate-atom-fixed: 594 0 0 0 0 -Adsorbate-atom-fixed: 594 1 0 0 0 -Adsorbate-atom-fixed: 594 2 0 0 0 -Adsorbate-atom-fixed: 595 0 0 0 0 -Adsorbate-atom-fixed: 595 1 0 0 0 -Adsorbate-atom-fixed: 595 2 0 0 0 -Adsorbate-atom-fixed: 596 0 0 0 0 -Adsorbate-atom-fixed: 596 1 0 0 0 -Adsorbate-atom-fixed: 596 2 0 0 0 -Adsorbate-atom-fixed: 597 0 0 0 0 -Adsorbate-atom-fixed: 597 1 0 0 0 -Adsorbate-atom-fixed: 597 2 0 0 0 -Adsorbate-atom-fixed: 598 0 0 0 0 -Adsorbate-atom-fixed: 598 1 0 0 0 -Adsorbate-atom-fixed: 598 2 0 0 0 diff --git a/Examples/NVT-Gibbs/force_field.def b/Examples/NVT-Gibbs/force_field.def new file mode 100644 index 0000000..3274c4a --- /dev/null +++ b/Examples/NVT-Gibbs/force_field.def @@ -0,0 +1,10 @@ +# rules to overwrite +3 +# +C_co2 C_co2 truncated yes +C_co2 O_co2 truncated yes +O_co2 O_co2 truncated yes +# number of defined interactions +0 +# mixing rules to overwrite +0 diff --git a/Examples/NVT-Gibbs/force_field_mixing_rules.def b/Examples/NVT-Gibbs/force_field_mixing_rules.def index acd1aad..2a6abdf 100644 --- a/Examples/NVT-Gibbs/force_field_mixing_rules.def +++ b/Examples/NVT-Gibbs/force_field_mixing_rules.def @@ -3,25 +3,9 @@ truncated # general rule tailcorrections no # number of defined interactions -18 +2 # type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these -C lennard-jones 52.83 3.43 -H lennard-jones 22.14 2.57 -N lennard-jones 34.72 3.26 -P lennard-jones 153.46 3.69 -Ni lennard-jones 7.55 2.52 -Ht lennard-jones 0.0 0.0 -OT lennard-jones 93.0 3.02 -Op lennard-jones 78.0 3.154 -Ow lennard-jones 78.0 3.154 -Hw lennard-jones 0.0 0.0 -Lw lennard-jones 0.0 0.0 -Zr lennard-jones 34.7221 2.78317 -Cl lennard-jones 50.3413 4.300 -O lennard-jones 53.0 3.30 -Si lennard-Jones 22.0 2.30 -CH4 lennard-jones 158.5 3.72 -C_co2 lennard-jones 29.933 2.745 -O_co2 lennard-jones 85.671 3.017 +C_co2 lennard-jones 27.0 2.80 +O_co2 lennard-jones 79.0 3.05 # general mixing rule for Lennard-Jones Lorentz-Berthelot diff --git a/Examples/NVT-Gibbs/output.txt b/Examples/NVT-Gibbs/output.txt new file mode 100644 index 0000000..2885012 --- /dev/null +++ b/Examples/NVT-Gibbs/output.txt @@ -0,0 +1,13334 @@ +/home/z/Desktop/gRASPA_versions/080724-pybind-code/gRASPA_fork/src_clean/nvc_main.xThere are 2 simulations +USE EWALD SUMMATION FOR CHARGE +------------------PARSING FORCE FIELD MIXING RULES---------------- +C_co2 lennard-jones 27.0 2.80 +O_co2 lennard-jones 79.0 3.05 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: C_co2, Name_j: C_co2, ep: 22.4490350675, sig: 2.8000000000, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: C_co2, Name_j: O_co2, ep: 38.3998335555, sig: 2.9250000000, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: O_co2, Name_j: O_co2, ep: 65.6842137159, sig: 3.0500000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 8 +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, NPseudoAtoms: 2, Energy: -26.85249 +TypeI: 0, TypeJ: 1, NPseudoAtoms: 2, Energy: -59.69273 +TypeI: 1, TypeJ: 1, NPseudoAtoms: 2, Energy: -131.24859 +------------------------------------------------------------------------------------ +THERE ARE 2 PSEUDO ATOMS +-------------PARSING PSEUDO ATOMS FILE------------- +Name: C_co2, 0.00000, 12.00000, 0.70000, 0.00000 +Name: O_co2, 0.00000, 15.99940, -0.35000, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +Random Seed is 0 +Allocate space for adsorbate is 10240 +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Running Cycles in the Normal Way +------------------------------------------------------- +device_random[0] = 2.30000 4.50000 6.70000 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Empty-Box +Reading Framework 0, UnitCells: 39.00 39.00 39.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Empty-Box.cif +Number of Unit Cells: 39.00 39.00 39.00 +Box size: +39.00000 0.00000 0.00000 +0.00000 39.00000 0.00000 +0.00000 0.00000 39.00000 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +Using RASPA-2 way, need to specify the Precision of Ewald +tol: 3.33279, tol1: 3.23060 +ALpha is 0.20980, Prefactor: 138935.48350 +kmax: 9 9 9, ReciprocalCutOff: 89.30250 +------------------------------------------------------ +Writing Movies every 10 MC step(s) or cycle(s) +Printing Loadings and energies every 10 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 39 +-------------- READING AdsorbateComponent 0 (CO2) -------------- +Adsorbate Component is rigid +O_co2, type: 1, Acharge = -0.35000 +C_co2, type: 0, Acharge = 0.70000 +O_co2, type: 1, Acharge = -0.35000 +Bonds not implemented. Break +Atom [0]: Type [1], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 -1.16000 +Atom [1]: Type [0], Name: C_co2, Mass: 12.000000, position: 0.00000 0.00000 0.00000 +Atom [2]: Type [1], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 1.16000 +Adsorbate Type[0], Name: C_co2, #: 1 +Adsorbate Type[1], Name: O_co2, #: 2 +current adsorbate mass is: 43.998800 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.24390 +Rotation Probability: 0.48780 +Special Rotation Probability: 0.48780 +Widom Probability: 0.48780 +Reinsertion Probability: 0.73171 +Identity Swap Probability: 0.73171 +CBCF Swap Probability: 0.73171 +Swap Probability: 0.73171 +Volume Probability: 0.73171 +Gibbs Swap Probability: 0.97561 +Gibbs Volume Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +CREATE MOL: box 0, SystemComponents.NumberOfCreateMolecules size: 2, creating 852 molecules +-------------- END OF READING Component 0 (CO2) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001, vdw_real size: 16001, fourier_size: 0 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00000 +Box Volume: 59319.00000 +Box Beta: 0.00501 +Box Temperature: 240.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 0.00000, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 0.00000, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.00006 sec +Ewald Summation (total energy) on the CPU took 0.00006 secs +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -12071.55453 (-14518.75179 kJ/mol) +Component 1, Atom Self Exclusion Energy: 12087.37520 (14537.77969 kJ/mol) +DEBUG: comp: 1, IntraE: -12071.55453, SelfE: 12087.37520 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 120 120 120 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 3610, GPU WV: 3610 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00000 secs +Ewald Summation (total energy) on the GPU took 0.00000 secs +Total GPU Energy: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 852 full molecule +Creating 0 Molecule for Component 1; There are 0 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.00822, TailE: -0.01333, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 1 Molecule for Component 1; There are 1 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.17429, TailE: -0.03998, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 2 Molecule for Component 1; There are 2 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.57197, GGReal: 0.27235, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.77965, TailE: -0.06664, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 3 Molecule for Component 1; There are 3 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.13354, TailE: -0.09330, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 4 Molecule for Component 1; There are 4 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.78948, GGReal: 8.17468, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.05027, TailE: -0.11995, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 5 Molecule for Component 1; There are 5 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.49499, GGReal: 0.25881, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.01056, TailE: -0.14661, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 6 Molecule for Component 1; There are 6 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.06012, TailE: -0.17327, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 7 Molecule for Component 1; There are 7 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.93527, GGReal: 1.73124, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.32139, TailE: -0.19992, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 8 Molecule for Component 1; There are 8 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.77202, GGReal: -2.92006, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.26690, TailE: -0.22658, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 9 Molecule for Component 1; There are 9 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.55768, GGReal: -0.01217, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.08592, TailE: -0.25324, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 10 Molecule for Component 1; There are 10 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.62996, GGReal: 10.49398, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.04696, TailE: -0.27989, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 11 Molecule for Component 1; There are 11 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.11224, GGReal: 0.63255, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.94994, TailE: -0.30655, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 12 Molecule for Component 1; There are 12 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -21.33709, GGReal: -20.18703, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.77828, TailE: -0.33321, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 13 Molecule for Component 1; There are 13 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -131.20671, GGReal: -152.68531, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.98349, TailE: -0.35986, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 14 Molecule for Component 1; There are 14 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.38379, GGReal: -0.00550, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.23003, TailE: -0.38652, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 15 Molecule for Component 1; There are 15 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.80634, GGReal: 0.97047, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.71595, TailE: -0.41318, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 16 Molecule for Component 1; There are 16 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.53759, GGReal: 0.06923, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.76133, TailE: -0.43983, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 17 Molecule for Component 1; There are 17 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -26.28378, GGReal: -12.32039, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.97500, TailE: -0.46649, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 18 Molecule for Component 1; There are 18 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -432.92435, GGReal: -24.11345, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.01054, TailE: -0.49314, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 19 Molecule for Component 1; There are 19 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -285.84340, GGReal: -70.50315, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.95467, TailE: -0.51980, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 20 Molecule for Component 1; There are 20 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.42857, GGReal: 0.06872, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.06452, TailE: -0.54646, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 21 Molecule for Component 1; There are 21 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.20578, GGReal: 1.59043, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.17925, TailE: -0.57311, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 22 Molecule for Component 1; There are 22 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.51566, GGReal: 0.98637, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.89276, TailE: -0.59977, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 23 Molecule for Component 1; There are 23 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.93759, GGReal: -3.23115, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.03365, TailE: -0.62643, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 24 Molecule for Component 1; There are 24 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -119.26500, GGReal: 57.19684, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.73656, TailE: -0.65308, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 25 Molecule for Component 1; There are 25 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.63038, GGReal: 1.92467, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.78027, TailE: -0.67974, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 26 Molecule for Component 1; There are 26 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -202.23973, GGReal: -9.23393, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.56455, TailE: -0.70640, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 27 Molecule for Component 1; There are 27 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -6.56177, GGReal: 0.94312, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.94270, TailE: -0.73305, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 28 Molecule for Component 1; There are 28 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -68.62570, GGReal: -0.94000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.09666, TailE: -0.75971, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 29 Molecule for Component 1; There are 29 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.17168, GGReal: 1.98660, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.68196, TailE: -0.78637, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 30 Molecule for Component 1; There are 30 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.08230, GGReal: -0.22140, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.54929, TailE: -0.81302, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 31 Molecule for Component 1; There are 31 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -23.93441, GGReal: 35.23735, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.70988, TailE: -0.83968, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 32 Molecule for Component 1; There are 32 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -159.19568, GGReal: -121.50278, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.50257, TailE: -0.86634, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 33 Molecule for Component 1; There are 33 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -61.73741, GGReal: 40.70868, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.22422, TailE: -0.89299, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 34 Molecule for Component 1; There are 34 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -211.91611, GGReal: -100.54700, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.55921, TailE: -0.91965, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 35 Molecule for Component 1; There are 35 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -92.70309, GGReal: 42.42018, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.05824, TailE: -0.94630, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 36 Molecule for Component 1; There are 36 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.79754, GGReal: 18.29639, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.57458, TailE: -0.97296, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 37 Molecule for Component 1; There are 37 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.89092, GGReal: 3.62103, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.69830, TailE: -0.99962, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 38 Molecule for Component 1; There are 38 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -166.37148, GGReal: -123.26066, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.98172, TailE: -1.02627, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 39 Molecule for Component 1; There are 39 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -110.97759, GGReal: 53.84046, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.21548, TailE: -1.05293, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 40 Molecule for Component 1; There are 40 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.75325, GGReal: -0.38010, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.64111, TailE: -1.07959, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 41 Molecule for Component 1; There are 41 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -95.74976, GGReal: -69.25123, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.77407, TailE: -1.10624, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 42 Molecule for Component 1; There are 42 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -13.51409, GGReal: -5.06200, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.20768, TailE: -1.13290, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 43 Molecule for Component 1; There are 43 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.29490, GGReal: 0.04246, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.12568, TailE: -1.15956, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 44 Molecule for Component 1; There are 44 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -68.74932, GGReal: -49.51062, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.20799, TailE: -1.18621, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 45 Molecule for Component 1; There are 45 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -173.86183, GGReal: -92.55447, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.98608, TailE: -1.21287, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 46 Molecule for Component 1; There are 46 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -80.83237, GGReal: -32.47169, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.10297, TailE: -1.23953, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 47 Molecule for Component 1; There are 47 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.80788, GGReal: -1.57535, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.39205, TailE: -1.26618, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 48 Molecule for Component 1; There are 48 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 21.93094, GGReal: -359.05593, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.28779, TailE: -1.29284, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 49 Molecule for Component 1; There are 49 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.57849, GGReal: 1.15831, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.97808, TailE: -1.31950, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 50 Molecule for Component 1; There are 50 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -29.67448, GGReal: -1.87482, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.64151, TailE: -1.34615, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 51 Molecule for Component 1; There are 51 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -76.22273, GGReal: 11.05953, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.71553, TailE: -1.37281, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 52 Molecule for Component 1; There are 52 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -220.23435, GGReal: 20.28391, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.85493, TailE: -1.39947, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 53 Molecule for Component 1; There are 53 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.97137, GGReal: -4.51569, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.03501, TailE: -1.42612, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 54 Molecule for Component 1; There are 54 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -148.18956, GGReal: 2.19673, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.65384, TailE: -1.45278, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 55 Molecule for Component 1; There are 55 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -71.43857, GGReal: -57.29883, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.29152, TailE: -1.47943, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 56 Molecule for Component 1; There are 56 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -46.02359, GGReal: -19.66754, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.48075, TailE: -1.50609, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 57 Molecule for Component 1; There are 57 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -285.38779, GGReal: 59.47820, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.44795, TailE: -1.53275, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 58 Molecule for Component 1; There are 58 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -390.71399, GGReal: -313.19589, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.81764, TailE: -1.55940, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 59 Molecule for Component 1; There are 59 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -54.09692, GGReal: 2.99498, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.71181, TailE: -1.58606, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 60 Molecule for Component 1; There are 60 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -201.87353, GGReal: 13.32326, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.77338, TailE: -1.61272, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 61 Molecule for Component 1; There are 61 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -34.57623, GGReal: 2.06701, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.53295, TailE: -1.63937, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 62 Molecule for Component 1; There are 62 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -25.19465, GGReal: 13.90973, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.15053, TailE: -1.66603, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 63 Molecule for Component 1; There are 63 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -139.81682, GGReal: -80.10763, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.85346, TailE: -1.69269, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 64 Molecule for Component 1; There are 64 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -98.49760, GGReal: -52.05277, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.62223, TailE: -1.71934, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 65 Molecule for Component 1; There are 65 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -63.77829, GGReal: -211.90707, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.81839, TailE: -1.74600, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 66 Molecule for Component 1; There are 66 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -255.49779, GGReal: -174.06084, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.82813, TailE: -1.77266, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 67 Molecule for Component 1; There are 67 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -246.87478, GGReal: -167.46830, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.22526, TailE: -1.79931, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 68 Molecule for Component 1; There are 68 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -174.29582, GGReal: -99.30770, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.94813, TailE: -1.82597, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 69 Molecule for Component 1; There are 69 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -57.17162, GGReal: -200.96624, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.63370, TailE: -1.85263, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 70 Molecule for Component 1; There are 70 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -363.71060, GGReal: -267.79420, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.87368, TailE: -1.87928, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 71 Molecule for Component 1; There are 71 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.21237, GGReal: 4.00086, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.15587, TailE: -1.90594, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 72 Molecule for Component 1; There are 72 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.07679, GGReal: 0.29217, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.16747, TailE: -1.93259, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 73 Molecule for Component 1; There are 73 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -42.49588, GGReal: 4.17577, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.69529, TailE: -1.95925, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 74 Molecule for Component 1; There are 74 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -97.48689, GGReal: -35.89106, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.34474, TailE: -1.98591, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 75 Molecule for Component 1; There are 75 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -295.23496, GGReal: 3.70560, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.71704, TailE: -2.01256, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 76 Molecule for Component 1; There are 76 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -34.74433, GGReal: -13.62607, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.75224, TailE: -2.03922, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 77 Molecule for Component 1; There are 77 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -368.94020, GGReal: 153.01019, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.09936, TailE: -2.06588, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 78 Molecule for Component 1; There are 78 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -74.12853, GGReal: -9.31854, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.24343, TailE: -2.09253, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 79 Molecule for Component 1; There are 79 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -31.12332, GGReal: -1.72819, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.76980, TailE: -2.11919, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 80 Molecule for Component 1; There are 80 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -358.53071, GGReal: -46.29476, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.21712, TailE: -2.14585, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 81 Molecule for Component 1; There are 81 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -188.76408, GGReal: -25.10069, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.56372, TailE: -2.17250, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 82 Molecule for Component 1; There are 82 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -164.71927, GGReal: -51.32623, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.07344, TailE: -2.19916, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 83 Molecule for Component 1; There are 83 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -165.90437, GGReal: -104.86093, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.34814, TailE: -2.22582, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 84 Molecule for Component 1; There are 84 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.79236, GGReal: -128.69316, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.70389, TailE: -2.25247, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 85 Molecule for Component 1; There are 85 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -395.37002, GGReal: 14.09530, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.40958, TailE: -2.27913, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 86 Molecule for Component 1; There are 86 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -216.68333, GGReal: -48.98457, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.62806, TailE: -2.30579, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 87 Molecule for Component 1; There are 87 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -278.46032, GGReal: -68.17463, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.30125, TailE: -2.33244, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 88 Molecule for Component 1; There are 88 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 94.60072, GGReal: -250.32743, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.29796, TailE: -2.35910, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 89 Molecule for Component 1; There are 89 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -331.78225, GGReal: 42.11274, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.92828, TailE: -2.38575, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 90 Molecule for Component 1; There are 90 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -225.48642, GGReal: -155.36575, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.54991, TailE: -2.41241, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 91 Molecule for Component 1; There are 91 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -342.21910, GGReal: -151.44880, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.68793, TailE: -2.43907, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 92 Molecule for Component 1; There are 92 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -92.33136, GGReal: -15.50483, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.73854, TailE: -2.46572, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 93 Molecule for Component 1; There are 93 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -245.58513, GGReal: -112.80567, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.33686, TailE: -2.49238, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 94 Molecule for Component 1; There are 94 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -250.34101, GGReal: -71.45971, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.90903, TailE: -2.51904, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 95 Molecule for Component 1; There are 95 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -821.03611, GGReal: 214.23471, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.53674, TailE: -2.54569, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 96 Molecule for Component 1; There are 96 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -142.12958, GGReal: 28.74770, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.79209, TailE: -2.57235, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 97 Molecule for Component 1; There are 97 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -451.36482, GGReal: 242.02268, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.20144, TailE: -2.59901, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 98 Molecule for Component 1; There are 98 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -417.27747, GGReal: 1.78939, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.52530, TailE: -2.62566, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 99 Molecule for Component 1; There are 99 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -27.11155, GGReal: -3.31255, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.25557, TailE: -2.65232, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 100 Molecule for Component 1; There are 100 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -423.63345, GGReal: 38.62107, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.62146, TailE: -2.67898, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 101 Molecule for Component 1; There are 101 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -119.96504, GGReal: 24.99493, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -42.86810, TailE: -2.70563, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 102 Molecule for Component 1; There are 102 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -318.47158, GGReal: -356.77027, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.42014, TailE: -2.73229, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 103 Molecule for Component 1; There are 103 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -307.05019, GGReal: -24.77273, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.67645, TailE: -2.75895, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 104 Molecule for Component 1; There are 104 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -329.49077, GGReal: -133.30390, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.48818, TailE: -2.78560, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 105 Molecule for Component 1; There are 105 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -418.99344, GGReal: -254.08788, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.34955, TailE: -2.81226, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 106 Molecule for Component 1; There are 106 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -409.44249, GGReal: 112.49306, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.02407, TailE: -2.83891, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 107 Molecule for Component 1; There are 107 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -462.42197, GGReal: -485.20244, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.08554, TailE: -2.86557, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 108 Molecule for Component 1; There are 108 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -80.91200, GGReal: -43.14052, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.11592, TailE: -2.89223, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 109 Molecule for Component 1; There are 109 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -674.08039, GGReal: -92.10723, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.21504, TailE: -2.91888, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 110 Molecule for Component 1; There are 110 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -367.86316, GGReal: 229.97066, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.73333, TailE: -2.94554, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 111 Molecule for Component 1; There are 111 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -176.29795, GGReal: -3.22041, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.62438, TailE: -2.97220, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 112 Molecule for Component 1; There are 112 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -454.03596, GGReal: -1.05014, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.75943, TailE: -2.99885, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 113 Molecule for Component 1; There are 113 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.93404, GGReal: 5.49448, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.52801, TailE: -3.02551, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 114 Molecule for Component 1; There are 114 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -651.40219, GGReal: 51.14168, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.02618, TailE: -3.05217, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 115 Molecule for Component 1; There are 115 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -68.54631, GGReal: -14.05127, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.86634, TailE: -3.07882, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 116 Molecule for Component 1; There are 116 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -524.50436, GGReal: -80.89899, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.73147, TailE: -3.10548, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 117 Molecule for Component 1; There are 117 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -515.25226, GGReal: 84.96528, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.70251, TailE: -3.13214, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 118 Molecule for Component 1; There are 118 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -69.64238, GGReal: -8.40637, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.24412, TailE: -3.15879, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 119 Molecule for Component 1; There are 119 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -499.37529, GGReal: 15.43470, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.29326, TailE: -3.18545, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 120 Molecule for Component 1; There are 120 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -292.73936, GGReal: 100.59549, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.12116, TailE: -3.21211, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 121 Molecule for Component 1; There are 121 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -88.81932, GGReal: -20.16756, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.68438, TailE: -3.23876, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 122 Molecule for Component 1; There are 122 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -233.34151, GGReal: 20.29432, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.71363, TailE: -3.26542, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 123 Molecule for Component 1; There are 123 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -435.73218, GGReal: 7.45366, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.53702, TailE: -3.29207, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 124 Molecule for Component 1; There are 124 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -292.27132, GGReal: -17.55446, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.75197, TailE: -3.31873, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 125 Molecule for Component 1; There are 125 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -580.45046, GGReal: -172.80999, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.52618, TailE: -3.34539, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 126 Molecule for Component 1; There are 126 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -419.70071, GGReal: 73.07057, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.39714, TailE: -3.37204, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 127 Molecule for Component 1; There are 127 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -382.60904, GGReal: -192.40010, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.61361, TailE: -3.39870, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 128 Molecule for Component 1; There are 128 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -281.27129, GGReal: 112.84136, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.07592, TailE: -3.42536, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 129 Molecule for Component 1; There are 129 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -470.54052, GGReal: -96.56548, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.33593, TailE: -3.45201, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 130 Molecule for Component 1; There are 130 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -87.88025, GGReal: 16.56190, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.07169, TailE: -3.47867, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 131 Molecule for Component 1; There are 131 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -294.95345, GGReal: -73.47771, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.69561, TailE: -3.50533, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 132 Molecule for Component 1; There are 132 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -378.54237, GGReal: 21.07599, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.83779, TailE: -3.53198, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 133 Molecule for Component 1; There are 133 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -271.13345, GGReal: -238.47724, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.48444, TailE: -3.55864, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 134 Molecule for Component 1; There are 134 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -578.36808, GGReal: -363.16158, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.47662, TailE: -3.58530, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 135 Molecule for Component 1; There are 135 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -23.51662, GGReal: 4.69748, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.20998, TailE: -3.61195, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 136 Molecule for Component 1; There are 136 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -288.34728, GGReal: 16.75257, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.88212, TailE: -3.63861, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 137 Molecule for Component 1; There are 137 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -685.31759, GGReal: -116.59790, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.56032, TailE: -3.66527, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 138 Molecule for Component 1; There are 138 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -410.17228, GGReal: -163.47928, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.39043, TailE: -3.69192, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 139 Molecule for Component 1; There are 139 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 156.07651, GGReal: 166.73641, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.73004, TailE: -3.71858, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 140 Molecule for Component 1; There are 140 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -47.17287, GGReal: -2.22583, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.00641, TailE: -3.74523, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 141 Molecule for Component 1; There are 141 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -367.05979, GGReal: -253.01488, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.61931, TailE: -3.77189, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 142 Molecule for Component 1; There are 142 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -204.18039, GGReal: 26.62992, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.68268, TailE: -3.79855, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 143 Molecule for Component 1; There are 143 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -282.01740, GGReal: -277.95539, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.60727, TailE: -3.82520, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 144 Molecule for Component 1; There are 144 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -204.00251, GGReal: -271.23630, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.38711, TailE: -3.85186, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 145 Molecule for Component 1; There are 145 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -232.42095, GGReal: -108.23270, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.84609, TailE: -3.87852, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 146 Molecule for Component 1; There are 146 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -76.10277, GGReal: 7.49241, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.31779, TailE: -3.90517, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 147 Molecule for Component 1; There are 147 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -297.74694, GGReal: 7.99956, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.50316, TailE: -3.93183, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 148 Molecule for Component 1; There are 148 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -416.69673, GGReal: 17.28122, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.27526, TailE: -3.95849, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 149 Molecule for Component 1; There are 149 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -394.35517, GGReal: -199.89491, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.36676, TailE: -3.98514, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 150 Molecule for Component 1; There are 150 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -225.27534, GGReal: 23.65198, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.73128, TailE: -4.01180, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 151 Molecule for Component 1; There are 151 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -130.30786, GGReal: 20.47220, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.08075, TailE: -4.03846, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 152 Molecule for Component 1; There are 152 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -355.50751, GGReal: -100.74210, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.70419, TailE: -4.06511, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 153 Molecule for Component 1; There are 153 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -121.20286, GGReal: 36.50249, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.06797, TailE: -4.09177, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 154 Molecule for Component 1; There are 154 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -458.77136, GGReal: -188.41949, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.94216, TailE: -4.11843, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 155 Molecule for Component 1; There are 155 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -339.16726, GGReal: -15.32463, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.14520, TailE: -4.14508, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 156 Molecule for Component 1; There are 156 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -658.11260, GGReal: -179.27659, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.49794, TailE: -4.17174, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 157 Molecule for Component 1; There are 157 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.88987, GGReal: -152.75179, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.55587, TailE: -4.19840, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 158 Molecule for Component 1; There are 158 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -136.29742, GGReal: -7.65211, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.15035, TailE: -4.22505, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 159 Molecule for Component 1; There are 159 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -297.40607, GGReal: -226.05806, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.62069, TailE: -4.25171, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 160 Molecule for Component 1; There are 160 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -373.33646, GGReal: -86.94598, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.21577, TailE: -4.27836, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 161 Molecule for Component 1; There are 161 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -539.49987, GGReal: 121.11544, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.93675, TailE: -4.30502, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 162 Molecule for Component 1; There are 162 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -162.43286, GGReal: 26.90022, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.10350, TailE: -4.33168, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 163 Molecule for Component 1; There are 163 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -446.78169, GGReal: -289.75435, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.62230, TailE: -4.35833, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 164 Molecule for Component 1; There are 164 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -138.03849, GGReal: 50.51803, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.18168, TailE: -4.38499, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 165 Molecule for Component 1; There are 165 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -467.95877, GGReal: -79.52751, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.02263, TailE: -4.41165, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 166 Molecule for Component 1; There are 166 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -75.58120, GGReal: -4.26256, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.09525, TailE: -4.43830, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 167 Molecule for Component 1; There are 167 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -248.61585, GGReal: -90.90111, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.21661, TailE: -4.46496, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 168 Molecule for Component 1; There are 168 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -502.81759, GGReal: -107.37853, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.75567, TailE: -4.49162, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 169 Molecule for Component 1; There are 169 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -144.99378, GGReal: -314.78181, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 29.51784, TailE: -4.51827, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 170 Molecule for Component 1; There are 170 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.54442, GGReal: -13.98559, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.31588, TailE: -4.54493, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 171 Molecule for Component 1; There are 171 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 26.02593, GGReal: -14.30233, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.61050, TailE: -4.57159, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 172 Molecule for Component 1; There are 172 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -655.51847, GGReal: -77.84307, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.20537, TailE: -4.59824, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 173 Molecule for Component 1; There are 173 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -394.20007, GGReal: -130.61319, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.97615, TailE: -4.62490, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 174 Molecule for Component 1; There are 174 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -420.27157, GGReal: -285.51213, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.41711, TailE: -4.65156, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 175 Molecule for Component 1; There are 175 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -432.09552, GGReal: -168.43199, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.21247, TailE: -4.67821, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 176 Molecule for Component 1; There are 176 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -498.95549, GGReal: -400.37256, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.37410, TailE: -4.70487, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 177 Molecule for Component 1; There are 177 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 650.45943, GGReal: -194.06548, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.53183, TailE: -4.73152, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 178 Molecule for Component 1; There are 178 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -732.14027, GGReal: 22.79511, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.47954, TailE: -4.75818, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 179 Molecule for Component 1; There are 179 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -553.83269, GGReal: -573.95428, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.78294, TailE: -4.78484, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 180 Molecule for Component 1; There are 180 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -317.77046, GGReal: -122.96566, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.39521, TailE: -4.81149, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 181 Molecule for Component 1; There are 181 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.21303, GGReal: -127.50057, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.70614, TailE: -4.83815, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 182 Molecule for Component 1; There are 182 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -889.34415, GGReal: -304.53393, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 43.85569, TailE: -4.86481, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 183 Molecule for Component 1; There are 183 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -755.78273, GGReal: -236.46325, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 31.72030, TailE: -4.89146, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 184 Molecule for Component 1; There are 184 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -412.35478, GGReal: -108.49092, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.98141, TailE: -4.91812, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 185 Molecule for Component 1; There are 185 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -543.87575, GGReal: -105.04012, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.55883, TailE: -4.94478, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 186 Molecule for Component 1; There are 186 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -524.27315, GGReal: 22.91641, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.31503, TailE: -4.97143, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 187 Molecule for Component 1; There are 187 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -400.13645, GGReal: -269.16004, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.39520, TailE: -4.99809, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 188 Molecule for Component 1; There are 188 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1115.05888, GGReal: -69.73624, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 34.94709, TailE: -5.02475, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 189 Molecule for Component 1; There are 189 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 23.92934, GGReal: -365.85474, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.14777, TailE: -5.05140, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 190 Molecule for Component 1; There are 190 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.83020, GGReal: -140.02357, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.17084, TailE: -5.07806, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 191 Molecule for Component 1; There are 191 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -102.88619, GGReal: 26.41622, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.05766, TailE: -5.10472, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 192 Molecule for Component 1; There are 192 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -343.72356, GGReal: 86.35541, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -28.60607, TailE: -5.13137, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 193 Molecule for Component 1; There are 193 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -512.06047, GGReal: -416.24418, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.79110, TailE: -5.15803, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 194 Molecule for Component 1; There are 194 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -378.69779, GGReal: 120.92489, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.17712, TailE: -5.18468, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 195 Molecule for Component 1; There are 195 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -319.57577, GGReal: -99.28190, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.30145, TailE: -5.21134, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 196 Molecule for Component 1; There are 196 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -439.71962, GGReal: -308.95884, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.62293, TailE: -5.23800, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 197 Molecule for Component 1; There are 197 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -389.73067, GGReal: -119.42981, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.37933, TailE: -5.26465, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 198 Molecule for Component 1; There are 198 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -320.99279, GGReal: -9.64338, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.65978, TailE: -5.29131, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 199 Molecule for Component 1; There are 199 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -152.06231, GGReal: -19.75435, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.61421, TailE: -5.31797, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 200 Molecule for Component 1; There are 200 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -370.79531, GGReal: 206.63141, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.85871, TailE: -5.34462, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 201 Molecule for Component 1; There are 201 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -431.38957, GGReal: -164.29126, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.65481, TailE: -5.37128, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 202 Molecule for Component 1; There are 202 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -684.59349, GGReal: 157.17643, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.57813, TailE: -5.39794, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 203 Molecule for Component 1; There are 203 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -326.77862, GGReal: -286.29985, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.74882, TailE: -5.42459, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 204 Molecule for Component 1; There are 204 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -881.63247, GGReal: 51.45754, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.36770, TailE: -5.45125, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 205 Molecule for Component 1; There are 205 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -213.50006, GGReal: 41.29057, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.91462, TailE: -5.47791, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 206 Molecule for Component 1; There are 206 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.19336, GGReal: -360.51176, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.11416, TailE: -5.50456, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 207 Molecule for Component 1; There are 207 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -407.70076, GGReal: -9.11618, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.12069, TailE: -5.53122, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 208 Molecule for Component 1; There are 208 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -384.57645, GGReal: 54.66182, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.03094, TailE: -5.55788, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 209 Molecule for Component 1; There are 209 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1148.73377, GGReal: -647.42861, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.84561, TailE: -5.58453, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 210 Molecule for Component 1; There are 210 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -543.85020, GGReal: -184.98790, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.26709, TailE: -5.61119, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 211 Molecule for Component 1; There are 211 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -98.54973, GGReal: -24.39966, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.95452, TailE: -5.63784, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 212 Molecule for Component 1; There are 212 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -308.94329, GGReal: -167.25585, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.97911, TailE: -5.66450, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 213 Molecule for Component 1; There are 213 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -489.52984, GGReal: -802.09050, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.87923, TailE: -5.69116, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 214 Molecule for Component 1; There are 214 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -632.32864, GGReal: -307.47266, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.83141, TailE: -5.71781, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 215 Molecule for Component 1; There are 215 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -341.90397, GGReal: -276.68541, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.85622, TailE: -5.74447, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 216 Molecule for Component 1; There are 216 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -197.18511, GGReal: -174.40271, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -47.86386, TailE: -5.77113, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 217 Molecule for Component 1; There are 217 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -915.14849, GGReal: -297.37157, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -24.16973, TailE: -5.79778, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 218 Molecule for Component 1; There are 218 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -206.64741, GGReal: -102.77910, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.15130, TailE: -5.82444, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 219 Molecule for Component 1; There are 219 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -238.53262, GGReal: 13.69090, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.93034, TailE: -5.85110, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 220 Molecule for Component 1; There are 220 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -246.67170, GGReal: -167.46537, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.09827, TailE: -5.87775, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 221 Molecule for Component 1; There are 221 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -361.45892, GGReal: -11.01040, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.26069, TailE: -5.90441, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 222 Molecule for Component 1; There are 222 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -412.96951, GGReal: -361.39100, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.85145, TailE: -5.93107, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 223 Molecule for Component 1; There are 223 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -273.41378, GGReal: -639.76186, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.08639, TailE: -5.95772, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 224 Molecule for Component 1; There are 224 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -309.75014, GGReal: -173.94902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.44593, TailE: -5.98438, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 225 Molecule for Component 1; There are 225 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -490.05304, GGReal: -173.83111, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.48188, TailE: -6.01104, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 226 Molecule for Component 1; There are 226 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -437.43551, GGReal: 37.65653, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.23446, TailE: -6.03769, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 227 Molecule for Component 1; There are 227 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -466.40444, GGReal: -91.67158, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.34612, TailE: -6.06435, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 228 Molecule for Component 1; There are 228 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -502.89036, GGReal: 63.17549, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.65388, TailE: -6.09100, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 229 Molecule for Component 1; There are 229 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -433.66550, GGReal: -284.80907, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.60981, TailE: -6.11766, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 230 Molecule for Component 1; There are 230 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -207.12317, GGReal: -299.19379, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.06062, TailE: -6.14432, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 231 Molecule for Component 1; There are 231 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -372.53328, GGReal: -167.42414, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.82597, TailE: -6.17097, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 232 Molecule for Component 1; There are 232 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -682.56233, GGReal: -321.03308, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 24.69705, TailE: -6.19763, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 233 Molecule for Component 1; There are 233 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -518.86443, GGReal: -204.99205, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 32.05902, TailE: -6.22429, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 234 Molecule for Component 1; There are 234 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -293.86162, GGReal: -303.44552, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.83191, TailE: -6.25094, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 235 Molecule for Component 1; There are 235 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -629.24420, GGReal: 49.37686, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 33.16779, TailE: -6.27760, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 236 Molecule for Component 1; There are 236 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -372.15217, GGReal: -425.29510, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.27641, TailE: -6.30426, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 237 Molecule for Component 1; There are 237 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -620.33220, GGReal: -166.44777, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.39192, TailE: -6.33091, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 238 Molecule for Component 1; There are 238 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -627.43252, GGReal: -66.10717, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.60193, TailE: -6.35757, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 239 Molecule for Component 1; There are 239 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -119.09049, GGReal: 26.11292, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.21178, TailE: -6.38423, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 240 Molecule for Component 1; There are 240 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -144.83954, GGReal: -24.91957, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.69794, TailE: -6.41088, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 241 Molecule for Component 1; There are 241 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -246.28595, GGReal: 48.26967, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.20874, TailE: -6.43754, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 242 Molecule for Component 1; There are 242 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1026.15976, GGReal: -297.10506, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 30.35426, TailE: -6.46420, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 243 Molecule for Component 1; There are 243 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -653.86057, GGReal: -116.65922, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.20825, TailE: -6.49085, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 244 Molecule for Component 1; There are 244 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -464.11329, GGReal: -77.69745, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.98409, TailE: -6.51751, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 245 Molecule for Component 1; There are 245 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -97.13121, GGReal: 2.62043, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.28952, TailE: -6.54416, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 246 Molecule for Component 1; There are 246 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -366.44545, GGReal: -170.67417, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.91340, TailE: -6.57082, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 247 Molecule for Component 1; There are 247 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -429.62035, GGReal: 25.63006, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.99199, TailE: -6.59748, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 248 Molecule for Component 1; There are 248 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -342.54546, GGReal: -10.46889, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.21016, TailE: -6.62413, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 249 Molecule for Component 1; There are 249 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -407.48066, GGReal: -174.61310, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.43183, TailE: -6.65079, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 250 Molecule for Component 1; There are 250 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -998.72748, GGReal: -297.49375, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.22915, TailE: -6.67745, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 251 Molecule for Component 1; There are 251 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -586.48736, GGReal: -108.93149, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -41.94990, TailE: -6.70410, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 252 Molecule for Component 1; There are 252 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -928.31540, GGReal: -97.28734, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 29.62660, TailE: -6.73076, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 253 Molecule for Component 1; There are 253 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -83.66025, GGReal: -25.28717, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.50010, TailE: -6.75742, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 254 Molecule for Component 1; There are 254 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -537.61781, GGReal: -174.24478, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.65571, TailE: -6.78407, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 255 Molecule for Component 1; There are 255 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.46306, GGReal: -215.99485, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.15719, TailE: -6.81073, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 256 Molecule for Component 1; There are 256 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -479.46981, GGReal: -89.44859, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.39806, TailE: -6.83739, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 257 Molecule for Component 1; There are 257 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -703.51539, GGReal: -281.88517, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.54580, TailE: -6.86404, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 258 Molecule for Component 1; There are 258 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -537.03565, GGReal: -100.84328, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.11643, TailE: -6.89070, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 259 Molecule for Component 1; There are 259 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -689.18336, GGReal: -34.23358, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.95593, TailE: -6.91736, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 260 Molecule for Component 1; There are 260 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -777.45393, GGReal: -245.67210, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.93855, TailE: -6.94401, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 261 Molecule for Component 1; There are 261 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -601.22682, GGReal: -214.47698, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.14741, TailE: -6.97067, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 262 Molecule for Component 1; There are 262 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -227.09733, GGReal: -668.74303, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 27.11446, TailE: -6.99733, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 263 Molecule for Component 1; There are 263 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -711.96535, GGReal: -220.89989, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.90659, TailE: -7.02398, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 264 Molecule for Component 1; There are 264 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -400.07531, GGReal: -44.97793, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.68199, TailE: -7.05064, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 265 Molecule for Component 1; There are 265 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -535.56216, GGReal: -122.52109, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.01014, TailE: -7.07729, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 266 Molecule for Component 1; There are 266 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -468.16089, GGReal: 33.82751, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.11671, TailE: -7.10395, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 267 Molecule for Component 1; There are 267 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -574.44638, GGReal: 48.04141, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.01836, TailE: -7.13061, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 268 Molecule for Component 1; There are 268 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -567.55259, GGReal: -253.63950, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.95573, TailE: -7.15726, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 269 Molecule for Component 1; There are 269 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -468.62977, GGReal: 8.89965, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.32181, TailE: -7.18392, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 270 Molecule for Component 1; There are 270 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -545.94287, GGReal: -249.15540, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -47.22147, TailE: -7.21058, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 271 Molecule for Component 1; There are 271 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -259.81868, GGReal: -38.92147, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.69268, TailE: -7.23723, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 272 Molecule for Component 1; There are 272 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3146.25046, GGReal: 903.64551, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 51.25678, TailE: -7.26389, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 273 Molecule for Component 1; There are 273 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -837.05308, GGReal: 94.07246, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.83404, TailE: -7.29055, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 274 Molecule for Component 1; There are 274 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -451.09111, GGReal: -122.94147, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.06009, TailE: -7.31720, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 275 Molecule for Component 1; There are 275 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -903.71704, GGReal: -439.10689, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -24.10324, TailE: -7.34386, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 276 Molecule for Component 1; There are 276 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -349.11932, GGReal: -102.96991, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.64070, TailE: -7.37052, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 277 Molecule for Component 1; There are 277 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -528.62865, GGReal: -173.23284, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.02806, TailE: -7.39717, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 278 Molecule for Component 1; There are 278 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -608.41913, GGReal: -208.34846, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.02192, TailE: -7.42383, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 279 Molecule for Component 1; There are 279 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -792.69565, GGReal: 68.10968, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.29647, TailE: -7.45049, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 280 Molecule for Component 1; There are 280 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -398.72051, GGReal: -87.55911, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.90792, TailE: -7.47714, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 281 Molecule for Component 1; There are 281 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -908.96054, GGReal: 212.79810, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.38469, TailE: -7.50380, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 282 Molecule for Component 1; There are 282 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -723.69308, GGReal: -3.91137, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -28.43380, TailE: -7.53045, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 283 Molecule for Component 1; There are 283 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -170.58378, GGReal: -420.33942, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 28.24902, TailE: -7.55711, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 284 Molecule for Component 1; There are 284 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -721.03428, GGReal: -23.41194, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.11391, TailE: -7.58377, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 285 Molecule for Component 1; There are 285 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -623.56307, GGReal: -168.29121, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.96677, TailE: -7.61042, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 286 Molecule for Component 1; There are 286 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -572.81601, GGReal: -85.23940, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.76502, TailE: -7.63708, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 287 Molecule for Component 1; There are 287 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -418.75154, GGReal: -88.09180, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -44.95763, TailE: -7.66374, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 288 Molecule for Component 1; There are 288 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -536.40171, GGReal: -255.02599, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.97255, TailE: -7.69039, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 289 Molecule for Component 1; There are 289 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -669.99899, GGReal: -55.88624, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.07722, TailE: -7.71705, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 290 Molecule for Component 1; There are 290 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -575.95193, GGReal: -239.37432, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.15614, TailE: -7.74371, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 291 Molecule for Component 1; There are 291 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -961.24249, GGReal: -297.74367, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.26277, TailE: -7.77036, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 292 Molecule for Component 1; There are 292 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -942.84445, GGReal: -137.92324, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.79472, TailE: -7.79702, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 293 Molecule for Component 1; There are 293 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -724.06182, GGReal: -256.18248, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.12460, TailE: -7.82368, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 294 Molecule for Component 1; There are 294 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -366.81368, GGReal: -60.69785, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.53948, TailE: -7.85033, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 295 Molecule for Component 1; There are 295 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -890.59413, GGReal: -157.55746, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.47278, TailE: -7.87699, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 296 Molecule for Component 1; There are 296 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -819.68727, GGReal: -401.32047, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 24.93775, TailE: -7.90365, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 297 Molecule for Component 1; There are 297 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -669.55449, GGReal: -348.02413, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.41792, TailE: -7.93030, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 298 Molecule for Component 1; There are 298 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -624.11779, GGReal: -66.49101, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -29.92373, TailE: -7.95696, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 299 Molecule for Component 1; There are 299 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -713.74621, GGReal: -192.96709, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.18628, TailE: -7.98361, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 300 Molecule for Component 1; There are 300 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -604.80463, GGReal: -104.84536, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.46918, TailE: -8.01027, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 301 Molecule for Component 1; There are 301 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -585.95065, GGReal: -158.89511, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -48.84545, TailE: -8.03693, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 302 Molecule for Component 1; There are 302 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -445.53771, GGReal: -76.87771, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.87290, TailE: -8.06358, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 303 Molecule for Component 1; There are 303 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -74.90215, GGReal: -497.73592, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.50304, TailE: -8.09024, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 304 Molecule for Component 1; There are 304 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.52512, GGReal: 49.38231, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.06181, TailE: -8.11690, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 305 Molecule for Component 1; There are 305 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -759.44980, GGReal: -66.48619, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.69392, TailE: -8.14355, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 306 Molecule for Component 1; There are 306 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -371.84715, GGReal: 95.55885, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.75403, TailE: -8.17021, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 307 Molecule for Component 1; There are 307 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -662.49113, GGReal: 93.07881, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.14926, TailE: -8.19687, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 308 Molecule for Component 1; There are 308 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -324.48874, GGReal: -17.94042, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.36877, TailE: -8.22352, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 309 Molecule for Component 1; There are 309 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -577.37458, GGReal: -76.48248, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.72078, TailE: -8.25018, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 310 Molecule for Component 1; There are 310 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -676.93368, GGReal: 64.22514, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.10385, TailE: -8.27684, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 311 Molecule for Component 1; There are 311 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -313.11649, GGReal: -330.79254, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.90309, TailE: -8.30349, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 312 Molecule for Component 1; There are 312 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -299.48137, GGReal: -63.75321, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.09665, TailE: -8.33015, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 313 Molecule for Component 1; There are 313 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -514.91277, GGReal: -101.48360, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.47643, TailE: -8.35681, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 314 Molecule for Component 1; There are 314 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -255.51697, GGReal: -40.65502, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.41937, TailE: -8.38346, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 315 Molecule for Component 1; There are 315 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -623.33070, GGReal: -238.61876, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.71198, TailE: -8.41012, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 316 Molecule for Component 1; There are 316 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -641.43004, GGReal: -282.85308, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.84154, TailE: -8.43677, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 317 Molecule for Component 1; There are 317 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -764.67970, GGReal: -12.05606, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.43687, TailE: -8.46343, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 318 Molecule for Component 1; There are 318 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -435.15250, GGReal: -385.61487, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.91951, TailE: -8.49009, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 319 Molecule for Component 1; There are 319 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -198.17411, GGReal: -149.44957, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.54182, TailE: -8.51674, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 320 Molecule for Component 1; There are 320 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -790.21893, GGReal: -10.57618, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.91926, TailE: -8.54340, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 321 Molecule for Component 1; There are 321 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -240.09791, GGReal: 51.60723, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.04343, TailE: -8.57006, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 322 Molecule for Component 1; There are 322 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -637.85249, GGReal: -247.48109, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.28279, TailE: -8.59671, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 323 Molecule for Component 1; There are 323 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -576.95054, GGReal: -162.09840, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.70731, TailE: -8.62337, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 324 Molecule for Component 1; There are 324 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -253.91330, GGReal: -298.47590, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.62673, TailE: -8.65003, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 325 Molecule for Component 1; There are 325 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -966.40765, GGReal: -108.45311, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.57891, TailE: -8.67668, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 326 Molecule for Component 1; There are 326 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -386.48276, GGReal: -30.09511, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.30699, TailE: -8.70334, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 327 Molecule for Component 1; There are 327 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -869.35964, GGReal: -237.00757, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.53394, TailE: -8.73000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 328 Molecule for Component 1; There are 328 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1063.07954, GGReal: 452.33625, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.16704, TailE: -8.75665, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 329 Molecule for Component 1; There are 329 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -575.02538, GGReal: -242.99671, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.29130, TailE: -8.78331, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 330 Molecule for Component 1; There are 330 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -622.72764, GGReal: -61.34548, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.91529, TailE: -8.80997, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 331 Molecule for Component 1; There are 331 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 140.43374, GGReal: -236.47396, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.35842, TailE: -8.83662, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 332 Molecule for Component 1; There are 332 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1022.38321, GGReal: -31.06147, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -27.04328, TailE: -8.86328, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 333 Molecule for Component 1; There are 333 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -426.31797, GGReal: 55.97080, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.49800, TailE: -8.88993, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 334 Molecule for Component 1; There are 334 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1283.42108, GGReal: -92.96262, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.79726, TailE: -8.91659, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 335 Molecule for Component 1; There are 335 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -823.13830, GGReal: -279.92279, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -50.71899, TailE: -8.94325, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 336 Molecule for Component 1; There are 336 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -425.97131, GGReal: 282.90804, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.67086, TailE: -8.96990, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 337 Molecule for Component 1; There are 337 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -531.27344, GGReal: -458.65836, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.45309, TailE: -8.99656, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 338 Molecule for Component 1; There are 338 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -72.93002, GGReal: -240.73592, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.13437, TailE: -9.02322, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 339 Molecule for Component 1; There are 339 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -679.15998, GGReal: 126.44435, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.39242, TailE: -9.04987, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 340 Molecule for Component 1; There are 340 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -538.09441, GGReal: -99.23546, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -45.61330, TailE: -9.07653, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 341 Molecule for Component 1; There are 341 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -551.37248, GGReal: -151.35895, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.14325, TailE: -9.10319, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 342 Molecule for Component 1; There are 342 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -631.33224, GGReal: -256.68350, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.05067, TailE: -9.12984, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 343 Molecule for Component 1; There are 343 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -472.83109, GGReal: -136.13856, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -54.38516, TailE: -9.15650, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 344 Molecule for Component 1; There are 344 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -885.27599, GGReal: -69.43271, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.67546, TailE: -9.18316, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 345 Molecule for Component 1; There are 345 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -709.31595, GGReal: -122.48993, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.92920, TailE: -9.20981, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 346 Molecule for Component 1; There are 346 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -626.87786, GGReal: 228.65571, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.86274, TailE: -9.23647, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 347 Molecule for Component 1; There are 347 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -697.58143, GGReal: -472.80340, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.98123, TailE: -9.26313, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 348 Molecule for Component 1; There are 348 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -534.58912, GGReal: 69.79852, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -47.05664, TailE: -9.28978, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 349 Molecule for Component 1; There are 349 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -468.91009, GGReal: 4.58921, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.17922, TailE: -9.31644, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 350 Molecule for Component 1; There are 350 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -705.74842, GGReal: -51.15545, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.50011, TailE: -9.34309, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 351 Molecule for Component 1; There are 351 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1590.08565, GGReal: -110.54949, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.95638, TailE: -9.36975, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 352 Molecule for Component 1; There are 352 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -644.40330, GGReal: -361.85167, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.38225, TailE: -9.39641, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 353 Molecule for Component 1; There are 353 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -935.39304, GGReal: 93.70264, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.48087, TailE: -9.42306, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 354 Molecule for Component 1; There are 354 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -832.86075, GGReal: 262.47477, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.86112, TailE: -9.44972, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 355 Molecule for Component 1; There are 355 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -489.45631, GGReal: -508.54429, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.13819, TailE: -9.47638, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 356 Molecule for Component 1; There are 356 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -503.89144, GGReal: -802.90126, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 34.06568, TailE: -9.50303, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 357 Molecule for Component 1; There are 357 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -648.14792, GGReal: -272.91812, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.35086, TailE: -9.52969, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 358 Molecule for Component 1; There are 358 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -439.02329, GGReal: -136.24187, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.20282, TailE: -9.55635, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 359 Molecule for Component 1; There are 359 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -496.11810, GGReal: -183.74621, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.66437, TailE: -9.58300, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 360 Molecule for Component 1; There are 360 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -303.81687, GGReal: -413.87389, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.16042, TailE: -9.60966, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 361 Molecule for Component 1; There are 361 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -767.51776, GGReal: -374.53800, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.13110, TailE: -9.63632, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 362 Molecule for Component 1; There are 362 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 462.64838, GGReal: -721.18327, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.93988, TailE: -9.66297, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 363 Molecule for Component 1; There are 363 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 150.03457, GGReal: -560.94762, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.21868, TailE: -9.68963, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 364 Molecule for Component 1; There are 364 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -594.03696, GGReal: -271.43816, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.73581, TailE: -9.71629, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 365 Molecule for Component 1; There are 365 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -993.90514, GGReal: -792.12659, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.95296, TailE: -9.74294, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 366 Molecule for Component 1; There are 366 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -655.11326, GGReal: -35.49194, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.11923, TailE: -9.76960, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 367 Molecule for Component 1; There are 367 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 81.76350, GGReal: -233.92675, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.18442, TailE: -9.79626, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 368 Molecule for Component 1; There are 368 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -908.53587, GGReal: 64.98026, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.26506, TailE: -9.82291, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 369 Molecule for Component 1; There are 369 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1028.79959, GGReal: -27.06749, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.60641, TailE: -9.84957, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 370 Molecule for Component 1; There are 370 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -900.99375, GGReal: 293.78621, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.18357, TailE: -9.87622, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 371 Molecule for Component 1; There are 371 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -228.53390, GGReal: 2.99340, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.75819, TailE: -9.90288, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 372 Molecule for Component 1; There are 372 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 133.62892, GGReal: 411.83996, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.89954, TailE: -9.92954, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 373 Molecule for Component 1; There are 373 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -551.97844, GGReal: -155.89790, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 14.48255, TailE: -9.95619, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 374 Molecule for Component 1; There are 374 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1055.48848, GGReal: 43.55912, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.18505, TailE: -9.98285, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 375 Molecule for Component 1; There are 375 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -755.53991, GGReal: -475.04423, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.05166, TailE: -10.00951, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 376 Molecule for Component 1; There are 376 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -845.85203, GGReal: -334.04311, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.35109, TailE: -10.03616, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 377 Molecule for Component 1; There are 377 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -799.43847, GGReal: -380.82558, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.58318, TailE: -10.06282, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 378 Molecule for Component 1; There are 378 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -530.74813, GGReal: 335.06468, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 27.57153, TailE: -10.08948, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 379 Molecule for Component 1; There are 379 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -587.06458, GGReal: -258.14176, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.85402, TailE: -10.11613, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 380 Molecule for Component 1; There are 380 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -963.46587, GGReal: -445.81533, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.06625, TailE: -10.14279, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 381 Molecule for Component 1; There are 381 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -575.08770, GGReal: -228.42635, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.24837, TailE: -10.16945, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 382 Molecule for Component 1; There are 382 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -923.02107, GGReal: -3.38438, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.99442, TailE: -10.19610, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 383 Molecule for Component 1; There are 383 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -315.94641, GGReal: -198.48591, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.80466, TailE: -10.22276, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 384 Molecule for Component 1; There are 384 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -676.89000, GGReal: 256.01743, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 46.07015, TailE: -10.24942, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 385 Molecule for Component 1; There are 385 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -657.36486, GGReal: -326.50100, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.70726, TailE: -10.27607, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 386 Molecule for Component 1; There are 386 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -684.18642, GGReal: -226.06951, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.63361, TailE: -10.30273, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 387 Molecule for Component 1; There are 387 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -572.61607, GGReal: -22.12926, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.99304, TailE: -10.32938, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 388 Molecule for Component 1; There are 388 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -749.95392, GGReal: -15.70572, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.79705, TailE: -10.35604, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 389 Molecule for Component 1; There are 389 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -88.80752, GGReal: -276.50724, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.83049, TailE: -10.38270, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 390 Molecule for Component 1; There are 390 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1023.63411, GGReal: 107.38828, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.65227, TailE: -10.40935, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 391 Molecule for Component 1; There are 391 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1273.51019, GGReal: -284.06433, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.82122, TailE: -10.43601, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 392 Molecule for Component 1; There are 392 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -960.96419, GGReal: -70.64772, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.80143, TailE: -10.46267, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 393 Molecule for Component 1; There are 393 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1189.76018, GGReal: -64.67567, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.00203, TailE: -10.48932, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 394 Molecule for Component 1; There are 394 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -576.91357, GGReal: -4.40391, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.90184, TailE: -10.51598, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 395 Molecule for Component 1; There are 395 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -436.28188, GGReal: 194.99800, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.92933, TailE: -10.54264, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 396 Molecule for Component 1; There are 396 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -411.82919, GGReal: 32.27852, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.74075, TailE: -10.56929, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 397 Molecule for Component 1; There are 397 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -180.78478, GGReal: -276.95046, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.88563, TailE: -10.59595, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 398 Molecule for Component 1; There are 398 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -650.78800, GGReal: -55.67904, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.70250, TailE: -10.62261, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 399 Molecule for Component 1; There are 399 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -573.82228, GGReal: 170.59208, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.02783, TailE: -10.64926, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 400 Molecule for Component 1; There are 400 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -816.65599, GGReal: -37.30197, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.91992, TailE: -10.67592, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 401 Molecule for Component 1; There are 401 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -798.05154, GGReal: -1.16260, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.48313, TailE: -10.70258, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 402 Molecule for Component 1; There are 402 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -571.75858, GGReal: -485.58223, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.13943, TailE: -10.72923, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 403 Molecule for Component 1; There are 403 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -911.65271, GGReal: -189.26748, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.32398, TailE: -10.75589, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 404 Molecule for Component 1; There are 404 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -886.50469, GGReal: -258.72919, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.91579, TailE: -10.78254, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 405 Molecule for Component 1; There are 405 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -497.79941, GGReal: -244.84413, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.40269, TailE: -10.80920, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 406 Molecule for Component 1; There are 406 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1433.64137, GGReal: -23.78111, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.95138, TailE: -10.83586, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 407 Molecule for Component 1; There are 407 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -494.68301, GGReal: -375.27972, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.07768, TailE: -10.86251, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 408 Molecule for Component 1; There are 408 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -177.38902, GGReal: 66.29199, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -33.10479, TailE: -10.88917, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 409 Molecule for Component 1; There are 409 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -576.27291, GGReal: -74.15636, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.89773, TailE: -10.91583, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 410 Molecule for Component 1; There are 410 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -562.52005, GGReal: 41.54974, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.79434, TailE: -10.94248, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 411 Molecule for Component 1; There are 411 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -868.88698, GGReal: -199.56392, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -48.88548, TailE: -10.96914, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 412 Molecule for Component 1; There are 412 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -988.10726, GGReal: -156.86980, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.50314, TailE: -10.99580, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 413 Molecule for Component 1; There are 413 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -922.35614, GGReal: 71.73724, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 37.79380, TailE: -11.02245, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 414 Molecule for Component 1; There are 414 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -796.81329, GGReal: -127.51523, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.08846, TailE: -11.04911, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 415 Molecule for Component 1; There are 415 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -852.59771, GGReal: 157.57027, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.32942, TailE: -11.07577, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 416 Molecule for Component 1; There are 416 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -956.86724, GGReal: -204.59930, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.69854, TailE: -11.10242, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 417 Molecule for Component 1; There are 417 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -425.12704, GGReal: -7.79856, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.46009, TailE: -11.12908, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 418 Molecule for Component 1; There are 418 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3614.08506, GGReal: -337.44888, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 40.52357, TailE: -11.15574, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 419 Molecule for Component 1; There are 419 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -887.84208, GGReal: 96.81669, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.82466, TailE: -11.18239, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 420 Molecule for Component 1; There are 420 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -190.24487, GGReal: -243.07711, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.70036, TailE: -11.20905, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 421 Molecule for Component 1; There are 421 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1176.96228, GGReal: 443.11367, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.89766, TailE: -11.23570, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 422 Molecule for Component 1; There are 422 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -690.74150, GGReal: 133.19485, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -33.43751, TailE: -11.26236, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 423 Molecule for Component 1; There are 423 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -996.93926, GGReal: -227.64260, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.86316, TailE: -11.28902, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 424 Molecule for Component 1; There are 424 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 567.72964, GGReal: -593.56273, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.71990, TailE: -11.31567, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 425 Molecule for Component 1; There are 425 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -992.99820, GGReal: 35.66062, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.26951, TailE: -11.34233, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 426 Molecule for Component 1; There are 426 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -822.71022, GGReal: -79.71581, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.90793, TailE: -11.36899, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 427 Molecule for Component 1; There are 427 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2175.98989, GGReal: 117.09832, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.14175, TailE: -11.39564, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 428 Molecule for Component 1; There are 428 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1137.66436, GGReal: -334.52768, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.24660, TailE: -11.42230, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 429 Molecule for Component 1; There are 429 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -733.31931, GGReal: -430.44849, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.37010, TailE: -11.44896, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 430 Molecule for Component 1; There are 430 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1127.24108, GGReal: -356.07050, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.55888, TailE: -11.47561, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 431 Molecule for Component 1; There are 431 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -297.31016, GGReal: -381.98448, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.64562, TailE: -11.50227, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 432 Molecule for Component 1; There are 432 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -751.56714, GGReal: -243.36489, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -35.32191, TailE: -11.52893, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 433 Molecule for Component 1; There are 433 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 441.75537, GGReal: -234.17819, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.71816, TailE: -11.55558, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 434 Molecule for Component 1; There are 434 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -882.05937, GGReal: -205.22426, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -39.03739, TailE: -11.58224, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 435 Molecule for Component 1; There are 435 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -863.24292, GGReal: -274.54135, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -59.59629, TailE: -11.60890, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 436 Molecule for Component 1; There are 436 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1450.05071, GGReal: -10.57891, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.49549, TailE: -11.63555, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 437 Molecule for Component 1; There are 437 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -266.01903, GGReal: 39.40899, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.27103, TailE: -11.66221, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 438 Molecule for Component 1; There are 438 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -697.33369, GGReal: 113.20325, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -24.87431, TailE: -11.68886, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 439 Molecule for Component 1; There are 439 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -488.10193, GGReal: -32.92905, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -44.26597, TailE: -11.71552, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 440 Molecule for Component 1; There are 440 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -335.08388, GGReal: -758.05924, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.59796, TailE: -11.74218, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 441 Molecule for Component 1; There are 441 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -728.19369, GGReal: -196.20564, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.96405, TailE: -11.76883, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 442 Molecule for Component 1; There are 442 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -483.61834, GGReal: -306.70554, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.48496, TailE: -11.79549, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 443 Molecule for Component 1; There are 443 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1142.39539, GGReal: -25.16902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.11119, TailE: -11.82215, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 444 Molecule for Component 1; There are 444 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -855.28304, GGReal: -224.90480, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.28221, TailE: -11.84880, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 445 Molecule for Component 1; There are 445 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -807.64705, GGReal: -30.98912, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -27.71437, TailE: -11.87546, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 446 Molecule for Component 1; There are 446 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -792.71660, GGReal: -347.55452, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -30.99230, TailE: -11.90212, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 447 Molecule for Component 1; There are 447 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1140.64094, GGReal: -224.50172, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.55719, TailE: -11.92877, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 448 Molecule for Component 1; There are 448 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -734.37782, GGReal: -329.55311, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -29.09554, TailE: -11.95543, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 449 Molecule for Component 1; There are 449 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1104.18284, GGReal: -177.75656, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.09534, TailE: -11.98209, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 450 Molecule for Component 1; There are 450 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -982.13794, GGReal: -394.18111, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.90548, TailE: -12.00874, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 451 Molecule for Component 1; There are 451 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -924.60176, GGReal: -134.74797, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.40798, TailE: -12.03540, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 452 Molecule for Component 1; There are 452 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -741.47976, GGReal: 255.85083, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.47697, TailE: -12.06206, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 453 Molecule for Component 1; There are 453 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1084.40626, GGReal: 7.55345, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.42153, TailE: -12.08871, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 454 Molecule for Component 1; There are 454 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -732.10268, GGReal: -146.80107, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.77991, TailE: -12.11537, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 455 Molecule for Component 1; There are 455 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1026.14398, GGReal: -441.89902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -27.57294, TailE: -12.14202, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 456 Molecule for Component 1; There are 456 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -870.77659, GGReal: -87.08402, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -39.57303, TailE: -12.16868, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 457 Molecule for Component 1; There are 457 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1130.14558, GGReal: -57.63116, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.38853, TailE: -12.19534, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 458 Molecule for Component 1; There are 458 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -769.74995, GGReal: -265.88127, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -29.74378, TailE: -12.22199, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 459 Molecule for Component 1; There are 459 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -706.48013, GGReal: -656.38435, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.13749, TailE: -12.24865, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 460 Molecule for Component 1; There are 460 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -661.34699, GGReal: -124.52193, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.20888, TailE: -12.27531, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 461 Molecule for Component 1; There are 461 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -693.66246, GGReal: -221.08144, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.67805, TailE: -12.30196, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 462 Molecule for Component 1; There are 462 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -763.04737, GGReal: -70.93092, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.59144, TailE: -12.32862, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 463 Molecule for Component 1; There are 463 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -982.81323, GGReal: -198.93660, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 37.28459, TailE: -12.35528, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 464 Molecule for Component 1; There are 464 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1153.27922, GGReal: 205.59587, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.16378, TailE: -12.38193, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 465 Molecule for Component 1; There are 465 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -290.98713, GGReal: -244.16987, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.23136, TailE: -12.40859, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 466 Molecule for Component 1; There are 466 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1146.99641, GGReal: -485.81884, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.34851, TailE: -12.43525, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 467 Molecule for Component 1; There are 467 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -846.93907, GGReal: -397.88224, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.54693, TailE: -12.46190, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 468 Molecule for Component 1; There are 468 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1036.22852, GGReal: 119.46382, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.99875, TailE: -12.48856, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 469 Molecule for Component 1; There are 469 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1359.40733, GGReal: 37.97521, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.60646, TailE: -12.51522, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 470 Molecule for Component 1; There are 470 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1094.81628, GGReal: 148.99659, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.67190, TailE: -12.54187, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 471 Molecule for Component 1; There are 471 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -675.97668, GGReal: -269.09032, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.68404, TailE: -12.56853, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 472 Molecule for Component 1; There are 472 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1046.29475, GGReal: -509.95951, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.37651, TailE: -12.59519, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 473 Molecule for Component 1; There are 473 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 442.63020, GGReal: -183.40477, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.51952, TailE: -12.62184, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 474 Molecule for Component 1; There are 474 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -677.18262, GGReal: -15.35611, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.59505, TailE: -12.64850, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 475 Molecule for Component 1; There are 475 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1125.93310, GGReal: 36.85073, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -50.37015, TailE: -12.67515, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 476 Molecule for Component 1; There are 476 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -937.22052, GGReal: -217.89891, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.03642, TailE: -12.70181, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 477 Molecule for Component 1; There are 477 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -870.21733, GGReal: -45.32581, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.41438, TailE: -12.72847, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 478 Molecule for Component 1; There are 478 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1190.76972, GGReal: -282.43109, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.21372, TailE: -12.75512, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 479 Molecule for Component 1; There are 479 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -410.67006, GGReal: -478.25305, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.48637, TailE: -12.78178, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 480 Molecule for Component 1; There are 480 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -867.72463, GGReal: -124.74196, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.95438, TailE: -12.80844, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 481 Molecule for Component 1; There are 481 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -691.34953, GGReal: -458.31374, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.98302, TailE: -12.83509, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 482 Molecule for Component 1; There are 482 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1225.24542, GGReal: -249.74153, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.01168, TailE: -12.86175, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 483 Molecule for Component 1; There are 483 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -727.66534, GGReal: -412.76580, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.09405, TailE: -12.88841, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 484 Molecule for Component 1; There are 484 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 224.65130, GGReal: 1.69759, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.83935, TailE: -12.91506, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 485 Molecule for Component 1; There are 485 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -843.21099, GGReal: -313.59863, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.83225, TailE: -12.94172, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 486 Molecule for Component 1; There are 486 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 477.87260, GGReal: 1026.38869, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.02527, TailE: -12.96838, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 487 Molecule for Component 1; There are 487 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -538.30299, GGReal: 105.85036, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.72153, TailE: -12.99503, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 488 Molecule for Component 1; There are 488 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -297.75802, GGReal: -64.38844, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.94394, TailE: -13.02169, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 489 Molecule for Component 1; There are 489 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1186.93855, GGReal: -453.26839, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.16222, TailE: -13.04835, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 490 Molecule for Component 1; There are 490 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -358.26852, GGReal: -831.86993, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.85181, TailE: -13.07500, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 491 Molecule for Component 1; There are 491 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -872.35561, GGReal: -37.62952, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.90642, TailE: -13.10166, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 492 Molecule for Component 1; There are 492 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -777.27205, GGReal: 37.69542, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -30.74076, TailE: -13.12831, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 493 Molecule for Component 1; There are 493 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -662.40072, GGReal: -370.09106, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.76233, TailE: -13.15497, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 494 Molecule for Component 1; There are 494 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1298.01975, GGReal: -351.61678, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.51298, TailE: -13.18163, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 495 Molecule for Component 1; There are 495 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1102.93971, GGReal: -273.94198, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.11254, TailE: -13.20828, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 496 Molecule for Component 1; There are 496 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1013.72981, GGReal: -30.68836, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -35.86799, TailE: -13.23494, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 497 Molecule for Component 1; There are 497 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -929.48410, GGReal: -145.04360, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.87583, TailE: -13.26160, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 498 Molecule for Component 1; There are 498 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -281.64803, GGReal: -136.42844, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.01630, TailE: -13.28825, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 499 Molecule for Component 1; There are 499 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 10030.30542, GGReal: -779.23472, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.67642, TailE: -13.31491, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 500 Molecule for Component 1; There are 500 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -954.89382, GGReal: -143.04956, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.82403, TailE: -13.34157, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 501 Molecule for Component 1; There are 501 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -879.86804, GGReal: 135.52506, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.44997, TailE: -13.36822, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 502 Molecule for Component 1; There are 502 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -768.39791, GGReal: 181.40541, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.40015, TailE: -13.39488, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 503 Molecule for Component 1; There are 503 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 259.86787, GGReal: -228.91472, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.67500, TailE: -13.42154, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 504 Molecule for Component 1; There are 504 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1369.26566, GGReal: 400.36893, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.60238, TailE: -13.44819, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 505 Molecule for Component 1; There are 505 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1187.51693, GGReal: -389.56811, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.33880, TailE: -13.47485, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 506 Molecule for Component 1; There are 506 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 7503.22776, GGReal: -156.94039, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.11625, TailE: -13.50151, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 507 Molecule for Component 1; There are 507 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -212.59243, GGReal: -695.11875, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.03769, TailE: -13.52816, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 508 Molecule for Component 1; There are 508 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1027.61744, GGReal: -22.23628, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.94789, TailE: -13.55482, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 509 Molecule for Component 1; There are 509 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -942.88034, GGReal: 131.69621, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -44.32269, TailE: -13.58147, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 510 Molecule for Component 1; There are 510 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1168.07237, GGReal: -147.79705, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.41549, TailE: -13.60813, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 511 Molecule for Component 1; There are 511 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -858.27589, GGReal: 264.81420, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.54858, TailE: -13.63479, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 512 Molecule for Component 1; There are 512 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 25.59350, GGReal: 441.41923, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.00152, TailE: -13.66144, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 513 Molecule for Component 1; There are 513 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1169.73517, GGReal: 129.28438, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.91386, TailE: -13.68810, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 514 Molecule for Component 1; There are 514 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1539.86169, GGReal: -695.52602, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.07980, TailE: -13.71476, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 515 Molecule for Component 1; There are 515 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -952.58630, GGReal: -14.79262, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.71521, TailE: -13.74141, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 516 Molecule for Component 1; There are 516 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1155.88268, GGReal: 310.08646, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.51768, TailE: -13.76807, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 517 Molecule for Component 1; There are 517 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -979.81415, GGReal: 0.25663, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.29205, TailE: -13.79473, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 518 Molecule for Component 1; There are 518 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1115.69743, GGReal: -67.42029, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.32829, TailE: -13.82138, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 519 Molecule for Component 1; There are 519 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1169.04382, GGReal: -207.05903, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.47088, TailE: -13.84804, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 520 Molecule for Component 1; There are 520 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -854.80649, GGReal: -144.55393, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.40030, TailE: -13.87470, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 521 Molecule for Component 1; There are 521 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -293.28239, GGReal: -303.51294, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.39347, TailE: -13.90135, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 522 Molecule for Component 1; There are 522 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -471.06738, GGReal: -402.09531, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 27.56317, TailE: -13.92801, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 523 Molecule for Component 1; There are 523 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -979.97603, GGReal: -365.38836, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.87623, TailE: -13.95467, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 524 Molecule for Component 1; There are 524 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1083.35751, GGReal: -438.25385, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.10370, TailE: -13.98132, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 525 Molecule for Component 1; There are 525 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -884.23794, GGReal: -294.68303, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -40.24070, TailE: -14.00798, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 526 Molecule for Component 1; There are 526 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -789.90097, GGReal: -811.96611, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.12308, TailE: -14.03463, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 527 Molecule for Component 1; There are 527 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -749.82850, GGReal: -250.89192, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.93927, TailE: -14.06129, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 528 Molecule for Component 1; There are 528 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1569.44762, GGReal: -680.75863, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.96628, TailE: -14.08795, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 529 Molecule for Component 1; There are 529 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -664.98257, GGReal: -32.93148, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -38.09999, TailE: -14.11460, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 530 Molecule for Component 1; There are 530 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -520.76890, GGReal: -251.16856, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.26809, TailE: -14.14126, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 531 Molecule for Component 1; There are 531 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 27608.32792, GGReal: -1016.56044, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.28855, TailE: -14.16792, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 532 Molecule for Component 1; There are 532 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -943.96255, GGReal: 191.63490, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.81142, TailE: -14.19457, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 533 Molecule for Component 1; There are 533 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -458.58436, GGReal: -336.50236, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.73704, TailE: -14.22123, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 534 Molecule for Component 1; There are 534 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -733.41199, GGReal: -26.55040, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.81902, TailE: -14.24789, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 535 Molecule for Component 1; There are 535 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1067.93924, GGReal: 58.59588, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -43.32957, TailE: -14.27454, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 536 Molecule for Component 1; There are 536 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -372.35283, GGReal: -282.96958, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -45.97602, TailE: -14.30120, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 537 Molecule for Component 1; There are 537 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1209.32898, GGReal: 425.30564, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.25121, TailE: -14.32786, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 538 Molecule for Component 1; There are 538 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1394.39845, GGReal: -357.05793, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 29.51659, TailE: -14.35451, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 539 Molecule for Component 1; There are 539 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 29304.64032, GGReal: -93.58051, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.42851, TailE: -14.38117, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 540 Molecule for Component 1; There are 540 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 7841.32881, GGReal: -557.76465, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.10191, TailE: -14.40783, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 541 Molecule for Component 1; There are 541 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -595.94084, GGReal: -200.42510, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.22072, TailE: -14.43448, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 542 Molecule for Component 1; There are 542 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -668.60097, GGReal: 212.49135, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -30.22223, TailE: -14.46114, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 543 Molecule for Component 1; There are 543 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3679.60412, GGReal: 121.32117, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 29.68211, TailE: -14.48779, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 544 Molecule for Component 1; There are 544 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1078.51299, GGReal: -574.76175, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -33.19164, TailE: -14.51445, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 545 Molecule for Component 1; There are 545 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1357.27442, GGReal: -92.91821, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.02982, TailE: -14.54111, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 546 Molecule for Component 1; There are 546 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4415.54008, GGReal: -991.52947, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.00449, TailE: -14.56776, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 547 Molecule for Component 1; There are 547 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1180.24985, GGReal: -116.07627, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.99029, TailE: -14.59442, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 548 Molecule for Component 1; There are 548 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -754.17025, GGReal: -91.38285, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.26806, TailE: -14.62108, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 549 Molecule for Component 1; There are 549 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -781.59459, GGReal: -253.07800, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.74094, TailE: -14.64773, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 550 Molecule for Component 1; There are 550 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -94.06442, GGReal: -295.26919, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.02835, TailE: -14.67439, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 551 Molecule for Component 1; There are 551 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -882.10563, GGReal: -87.03683, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.78154, TailE: -14.70105, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 552 Molecule for Component 1; There are 552 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1175.15984, GGReal: -113.00838, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.88210, TailE: -14.72770, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 553 Molecule for Component 1; There are 553 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -724.86679, GGReal: 31.22683, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.21436, TailE: -14.75436, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 554 Molecule for Component 1; There are 554 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -813.52855, GGReal: -557.34638, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.23372, TailE: -14.78102, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 555 Molecule for Component 1; There are 555 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1967.02292, GGReal: -248.82823, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.14943, TailE: -14.80767, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 556 Molecule for Component 1; There are 556 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -761.68212, GGReal: -23.24731, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.78818, TailE: -14.83433, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 557 Molecule for Component 1; There are 557 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4016.34811, GGReal: 989.59172, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 46.15180, TailE: -14.86099, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 558 Molecule for Component 1; There are 558 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -966.91455, GGReal: -180.48790, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.47991, TailE: -14.88764, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 559 Molecule for Component 1; There are 559 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 10472.36759, GGReal: 705.90469, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.70293, TailE: -14.91430, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 560 Molecule for Component 1; There are 560 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1172.62347, GGReal: 310.58574, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.95030, TailE: -14.94095, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 561 Molecule for Component 1; There are 561 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3453.32939, GGReal: 1234.81764, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.65858, TailE: -14.96761, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 562 Molecule for Component 1; There are 562 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -665.50456, GGReal: 69.87578, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.47720, TailE: -14.99427, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 563 Molecule for Component 1; There are 563 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 24676.05951, GGReal: -34.72540, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.66406, TailE: -15.02092, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 564 Molecule for Component 1; There are 564 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1148.98495, GGReal: -327.59628, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.14061, TailE: -15.04758, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 565 Molecule for Component 1; There are 565 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1048.67293, GGReal: 63.17122, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -30.18148, TailE: -15.07424, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 566 Molecule for Component 1; There are 566 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1511.84607, GGReal: 18.19854, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.64094, TailE: -15.10089, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 567 Molecule for Component 1; There are 567 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -406.94298, GGReal: -423.79440, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.24353, TailE: -15.12755, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 568 Molecule for Component 1; There are 568 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -747.15177, GGReal: 160.24455, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -41.04213, TailE: -15.15421, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 569 Molecule for Component 1; There are 569 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -745.76156, GGReal: -342.20073, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.73818, TailE: -15.18086, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 570 Molecule for Component 1; There are 570 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 17032.62409, GGReal: 250.88699, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.64299, TailE: -15.20752, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 571 Molecule for Component 1; There are 571 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -98.27971, GGReal: -590.76720, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -43.09226, TailE: -15.23418, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 572 Molecule for Component 1; There are 572 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2187.02300, GGReal: 874.06961, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.63077, TailE: -15.26083, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 573 Molecule for Component 1; There are 573 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 205.23925, GGReal: -1097.90061, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -41.31703, TailE: -15.28749, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 574 Molecule for Component 1; There are 574 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -918.88320, GGReal: -182.25624, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -61.43719, TailE: -15.31415, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 575 Molecule for Component 1; There are 575 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -397.65365, GGReal: -528.71480, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.16027, TailE: -15.34080, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 576 Molecule for Component 1; There are 576 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1258.28150, GGReal: 466.63352, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 35.19863, TailE: -15.36746, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 577 Molecule for Component 1; There are 577 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -864.96287, GGReal: -514.03646, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.04087, TailE: -15.39412, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 578 Molecule for Component 1; There are 578 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -679.30251, GGReal: -460.34337, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.91295, TailE: -15.42077, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 579 Molecule for Component 1; There are 579 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1066.49771, GGReal: 196.85638, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 23.77472, TailE: -15.44743, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 580 Molecule for Component 1; There are 580 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1269.97928, GGReal: 75.13220, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.09512, TailE: -15.47408, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 581 Molecule for Component 1; There are 581 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -923.46809, GGReal: 251.03509, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.42650, TailE: -15.50074, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 582 Molecule for Component 1; There are 582 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 19206.37612, GGReal: -425.17752, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.16056, TailE: -15.52740, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 583 Molecule for Component 1; There are 583 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1045.69289, GGReal: -72.37489, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.22003, TailE: -15.55405, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 584 Molecule for Component 1; There are 584 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1124.40331, GGReal: -80.64840, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.03168, TailE: -15.58071, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 585 Molecule for Component 1; There are 585 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -983.73678, GGReal: -205.40207, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.85470, TailE: -15.60737, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 586 Molecule for Component 1; There are 586 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 137.43090, GGReal: 271.83907, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.63630, TailE: -15.63402, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 587 Molecule for Component 1; There are 587 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -882.28947, GGReal: -19.59145, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -58.59652, TailE: -15.66068, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 588 Molecule for Component 1; There are 588 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1475.65880, GGReal: -822.95369, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.23136, TailE: -15.68734, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 589 Molecule for Component 1; There are 589 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4977.07890, GGReal: -297.12349, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.11058, TailE: -15.71399, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 590 Molecule for Component 1; There are 590 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -789.04276, GGReal: -334.54260, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.50317, TailE: -15.74065, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 591 Molecule for Component 1; There are 591 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1356.85662, GGReal: 366.19863, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.95283, TailE: -15.76731, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 592 Molecule for Component 1; There are 592 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1405.36919, GGReal: -222.94727, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.57161, TailE: -15.79396, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 593 Molecule for Component 1; There are 593 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -657.67307, GGReal: 76.72491, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 42.43595, TailE: -15.82062, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 594 Molecule for Component 1; There are 594 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -656.95114, GGReal: -604.81189, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.71951, TailE: -15.84728, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 595 Molecule for Component 1; There are 595 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4174.97960, GGReal: 402.39992, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.46248, TailE: -15.87393, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 596 Molecule for Component 1; There are 596 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1115.71777, GGReal: -77.63214, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.84905, TailE: -15.90059, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 597 Molecule for Component 1; There are 597 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1199.10309, GGReal: -448.31422, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.02747, TailE: -15.92724, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 598 Molecule for Component 1; There are 598 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 598 Molecule for Component 1; There are 598 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1208.90874, GGReal: -233.30904, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.25103, TailE: -15.95390, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 599 Molecule for Component 1; There are 599 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1071.56639, GGReal: 306.50467, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.54860, TailE: -15.98056, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 600 Molecule for Component 1; There are 600 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1301.25378, GGReal: -464.45247, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -49.53513, TailE: -16.00721, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 601 Molecule for Component 1; There are 601 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 692.18636, GGReal: -315.05803, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.70744, TailE: -16.03387, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 602 Molecule for Component 1; There are 602 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -887.48997, GGReal: 66.62305, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.30320, TailE: -16.06053, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 603 Molecule for Component 1; There are 603 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1496.18429, GGReal: 443.59087, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.16690, TailE: -16.08718, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 604 Molecule for Component 1; There are 604 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1057.68013, GGReal: -89.67892, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.02676, TailE: -16.11384, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 605 Molecule for Component 1; There are 605 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 7585.90818, GGReal: -1323.24038, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.69997, TailE: -16.14050, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 606 Molecule for Component 1; There are 606 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1099.66347, GGReal: -93.51924, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -49.86603, TailE: -16.16715, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 607 Molecule for Component 1; There are 607 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1381.86994, GGReal: -169.38821, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.84309, TailE: -16.19381, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 608 Molecule for Component 1; There are 608 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1069.13633, GGReal: 230.67781, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.78371, TailE: -16.22047, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 609 Molecule for Component 1; There are 609 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1143.17124, GGReal: -401.77200, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -41.46541, TailE: -16.24712, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 610 Molecule for Component 1; There are 610 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1168.00223, GGReal: -181.01450, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.40637, TailE: -16.27378, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 611 Molecule for Component 1; There are 611 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1111.05904, GGReal: 343.85337, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.95008, TailE: -16.30044, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 612 Molecule for Component 1; There are 612 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 8680.71374, GGReal: -341.43572, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.48329, TailE: -16.32709, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 613 Molecule for Component 1; There are 613 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2618.62667, GGReal: -91.20049, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.64692, TailE: -16.35375, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 614 Molecule for Component 1; There are 614 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1033.05645, GGReal: 871.25787, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.06661, TailE: -16.38040, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 615 Molecule for Component 1; There are 615 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 5457.30148, GGReal: -59.07033, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.07732, TailE: -16.40706, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 616 Molecule for Component 1; There are 616 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1358.62634, GGReal: -258.90528, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.56581, TailE: -16.43372, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 617 Molecule for Component 1; There are 617 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1049.97314, GGReal: 107.90565, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.52904, TailE: -16.46037, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 618 Molecule for Component 1; There are 618 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -858.90338, GGReal: 316.56205, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.82940, TailE: -16.48703, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 619 Molecule for Component 1; There are 619 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1244.08856, GGReal: 175.09341, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -35.44164, TailE: -16.51369, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 620 Molecule for Component 1; There are 620 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1127.91599, GGReal: -87.61655, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.79742, TailE: -16.54034, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 621 Molecule for Component 1; There are 621 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1660.67656, GGReal: 470.94853, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.89621, TailE: -16.56700, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 622 Molecule for Component 1; There are 622 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -559.47451, GGReal: 204.87685, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -42.49574, TailE: -16.59366, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 623 Molecule for Component 1; There are 623 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1453.18828, GGReal: 211.62614, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.11734, TailE: -16.62031, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 624 Molecule for Component 1; There are 624 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1041.66575, GGReal: -981.60793, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.56845, TailE: -16.64697, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 625 Molecule for Component 1; There are 625 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1368.97491, GGReal: -381.07364, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.80209, TailE: -16.67363, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 626 Molecule for Component 1; There are 626 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1110.97141, GGReal: 311.36888, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.09189, TailE: -16.70028, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 627 Molecule for Component 1; There are 627 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2177.68431, GGReal: -161.39590, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 27.77639, TailE: -16.72694, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 628 Molecule for Component 1; There are 628 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 5434.20099, GGReal: -891.15792, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.88467, TailE: -16.75360, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 629 Molecule for Component 1; There are 629 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1356.05278, GGReal: 89.87702, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -42.00158, TailE: -16.78025, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 630 Molecule for Component 1; There are 630 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -101.36828, GGReal: -668.26196, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.40862, TailE: -16.80691, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 631 Molecule for Component 1; There are 631 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1003.60755, GGReal: -207.20444, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.36632, TailE: -16.83356, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 632 Molecule for Component 1; There are 632 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1360.81141, GGReal: -726.72315, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.10152, TailE: -16.86022, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 633 Molecule for Component 1; There are 633 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3946.81396, GGReal: -257.45244, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.99998, TailE: -16.88688, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 634 Molecule for Component 1; There are 634 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1607.30543, GGReal: -24.67497, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.24565, TailE: -16.91353, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 635 Molecule for Component 1; There are 635 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -677.33295, GGReal: -717.00124, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.05533, TailE: -16.94019, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 636 Molecule for Component 1; There are 636 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1045.18006, GGReal: -138.44929, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.58118, TailE: -16.96685, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 637 Molecule for Component 1; There are 637 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1248.44529, GGReal: 256.60953, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.66676, TailE: -16.99350, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 638 Molecule for Component 1; There are 638 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2609.74314, GGReal: 579.46508, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.27647, TailE: -17.02016, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 639 Molecule for Component 1; There are 639 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 639 Molecule for Component 1; There are 639 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1030.38645, GGReal: -115.54465, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.91788, TailE: -17.04682, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 640 Molecule for Component 1; There are 640 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 375.01389, GGReal: -531.77814, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.50757, TailE: -17.07347, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 641 Molecule for Component 1; There are 641 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1460.76617, GGReal: -411.49013, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.66234, TailE: -17.10013, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 642 Molecule for Component 1; There are 642 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1354.81424, GGReal: 76.89130, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.00049, TailE: -17.12679, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 643 Molecule for Component 1; There are 643 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 14.70883, GGReal: 310.27303, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.42355, TailE: -17.15344, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 644 Molecule for Component 1; There are 644 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -930.79476, GGReal: -339.93658, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.58095, TailE: -17.18010, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 645 Molecule for Component 1; There are 645 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -276.57180, GGReal: 417.68129, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.07761, TailE: -17.20676, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 646 Molecule for Component 1; There are 646 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1338.85590, GGReal: 459.63328, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.72032, TailE: -17.23341, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 647 Molecule for Component 1; There are 647 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 597.20801, GGReal: -829.11627, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.12986, TailE: -17.26007, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 648 Molecule for Component 1; There are 648 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 33093.61061, GGReal: -460.72763, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.65274, TailE: -17.28672, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 649 Molecule for Component 1; There are 649 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1152.90466, GGReal: 50.28551, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.69162, TailE: -17.31338, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 650 Molecule for Component 1; There are 650 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4084.47163, GGReal: -1536.51730, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 32.42953, TailE: -17.34004, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 651 Molecule for Component 1; There are 651 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -604.31886, GGReal: -807.40040, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 39.57763, TailE: -17.36669, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 652 Molecule for Component 1; There are 652 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1378.73334, GGReal: 394.29660, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -28.38423, TailE: -17.39335, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 653 Molecule for Component 1; There are 653 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 653 Molecule for Component 1; There are 653 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2803.86091, GGReal: 157.26196, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.79768, TailE: -17.42001, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 654 Molecule for Component 1; There are 654 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1552.22479, GGReal: 45.10492, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 38.43286, TailE: -17.44666, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 655 Molecule for Component 1; There are 655 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 20458.62231, GGReal: -1683.55597, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.98748, TailE: -17.47332, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 656 Molecule for Component 1; There are 656 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -747.83717, GGReal: 61.49383, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.69463, TailE: -17.49998, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 657 Molecule for Component 1; There are 657 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 614.66062, GGReal: 127.96989, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.18493, TailE: -17.52663, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 658 Molecule for Component 1; There are 658 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -664.87286, GGReal: 94.66258, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.41854, TailE: -17.55329, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 659 Molecule for Component 1; There are 659 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2014.85859, GGReal: 142.23145, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.96802, TailE: -17.57995, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 660 Molecule for Component 1; There are 660 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1369.80436, GGReal: 508.42442, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.27513, TailE: -17.60660, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 661 Molecule for Component 1; There are 661 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -984.10167, GGReal: -346.73499, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.17160, TailE: -17.63326, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 662 Molecule for Component 1; There are 662 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1200.48634, GGReal: -523.42666, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.27267, TailE: -17.65992, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 663 Molecule for Component 1; There are 663 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1551.10508, GGReal: 436.18953, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 33.64519, TailE: -17.68657, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 664 Molecule for Component 1; There are 664 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1043.86131, GGReal: -508.40288, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -91.23022, TailE: -17.71323, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 665 Molecule for Component 1; There are 665 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -866.57710, GGReal: -548.75349, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.02627, TailE: -17.73988, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 666 Molecule for Component 1; There are 666 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1216.10407, GGReal: 513.71672, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.39379, TailE: -17.76654, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 667 Molecule for Component 1; There are 667 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -106.89626, GGReal: -874.10187, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.85397, TailE: -17.79320, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 668 Molecule for Component 1; There are 668 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1438.39179, GGReal: 117.32234, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 24.09510, TailE: -17.81985, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 669 Molecule for Component 1; There are 669 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 36814.95007, GGReal: -753.68281, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 24.44009, TailE: -17.84651, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 670 Molecule for Component 1; There are 670 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 11164.92104, GGReal: 235.69188, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -50.39315, TailE: -17.87317, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 671 Molecule for Component 1; There are 671 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 193.82237, GGReal: 474.02200, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 71.50504, TailE: -17.89982, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 672 Molecule for Component 1; There are 672 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2145.99756, GGReal: -640.54539, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.58724, TailE: -17.92648, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 673 Molecule for Component 1; There are 673 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -750.64014, GGReal: -89.98548, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.59485, TailE: -17.95314, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 674 Molecule for Component 1; There are 674 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 674 Molecule for Component 1; There are 674 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 41135.53606, GGReal: -145.13524, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.90171, TailE: -17.97979, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 675 Molecule for Component 1; There are 675 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1552.68601, GGReal: 186.90179, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.61229, TailE: -18.00645, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 676 Molecule for Component 1; There are 676 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 175.75458, GGReal: -706.67822, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.21512, TailE: -18.03311, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 677 Molecule for Component 1; There are 677 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -131.55264, GGReal: 189.94422, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 65.13997, TailE: -18.05976, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 678 Molecule for Component 1; There are 678 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 26061.71703, GGReal: -1636.20409, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.57550, TailE: -18.08642, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 679 Molecule for Component 1; There are 679 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -645.21530, GGReal: -386.87088, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.80106, TailE: -18.11308, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 680 Molecule for Component 1; There are 680 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1785.57812, GGReal: -0.92097, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -33.07225, TailE: -18.13973, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 681 Molecule for Component 1; There are 681 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1903.10093, GGReal: -828.04766, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.21801, TailE: -18.16639, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 682 Molecule for Component 1; There are 682 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3256.44612, GGReal: -392.90408, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 35.51639, TailE: -18.19305, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 683 Molecule for Component 1; There are 683 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 122.94429, GGReal: -530.51943, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -53.23347, TailE: -18.21970, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 684 Molecule for Component 1; There are 684 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 684 Molecule for Component 1; There are 684 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1434.56672, GGReal: -332.82307, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.05449, TailE: -18.24636, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 685 Molecule for Component 1; There are 685 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1418.55235, GGReal: -543.52443, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -45.24982, TailE: -18.27301, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 686 Molecule for Component 1; There are 686 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -479.69323, GGReal: -304.09403, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.96125, TailE: -18.29967, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 687 Molecule for Component 1; There are 687 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1326.68584, GGReal: 503.91387, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 22.56206, TailE: -18.32633, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 688 Molecule for Component 1; There are 688 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1042.95810, GGReal: 97.81837, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -42.21121, TailE: -18.35298, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 689 Molecule for Component 1; There are 689 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1681.85202, GGReal: -336.88797, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.50892, TailE: -18.37964, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 690 Molecule for Component 1; There are 690 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.61597, GGReal: 717.55693, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.84840, TailE: -18.40630, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 691 Molecule for Component 1; There are 691 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1503.22812, GGReal: -404.67192, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 14.44265, TailE: -18.43295, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 692 Molecule for Component 1; There are 692 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 533.45676, GGReal: -202.60645, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.38023, TailE: -18.45961, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 693 Molecule for Component 1; There are 693 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1314.22505, GGReal: 162.90296, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.32851, TailE: -18.48627, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 694 Molecule for Component 1; There are 694 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1770.76977, GGReal: -137.70277, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.12462, TailE: -18.51292, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 695 Molecule for Component 1; There are 695 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1355.38086, GGReal: -856.46549, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.54899, TailE: -18.53958, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 696 Molecule for Component 1; There are 696 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1706.30544, GGReal: -241.08423, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.75880, TailE: -18.56624, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 697 Molecule for Component 1; There are 697 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 24997.04014, GGReal: 27.46040, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.51067, TailE: -18.59289, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 698 Molecule for Component 1; There are 698 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 700.98308, GGReal: -580.53872, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.13244, TailE: -18.61955, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 699 Molecule for Component 1; There are 699 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3925.95135, GGReal: 912.31237, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.82275, TailE: -18.64621, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 700 Molecule for Component 1; There are 700 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -513.37538, GGReal: -39.25049, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -60.38680, TailE: -18.67286, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 701 Molecule for Component 1; There are 701 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 24698.57607, GGReal: -197.52703, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.30111, TailE: -18.69952, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 702 Molecule for Component 1; There are 702 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3823.92197, GGReal: -1371.00411, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -46.60588, TailE: -18.72617, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 703 Molecule for Component 1; There are 703 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3023.60020, GGReal: 704.92284, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.81303, TailE: -18.75283, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 704 Molecule for Component 1; There are 704 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -776.86803, GGReal: 477.04379, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 19.35227, TailE: -18.77949, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 705 Molecule for Component 1; There are 705 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1855.24143, GGReal: -441.93156, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -25.05634, TailE: -18.80614, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 706 Molecule for Component 1; There are 706 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1175.44261, GGReal: -168.88781, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.47940, TailE: -18.83280, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 707 Molecule for Component 1; There are 707 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1371.04954, GGReal: -294.86206, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -57.36509, TailE: -18.85946, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 708 Molecule for Component 1; There are 708 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1954.81684, GGReal: -4.90465, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -33.25007, TailE: -18.88611, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 709 Molecule for Component 1; There are 709 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3807.46969, GGReal: -341.02519, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.68916, TailE: -18.91277, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 710 Molecule for Component 1; There are 710 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 16321.56073, GGReal: 958.96287, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 31.26139, TailE: -18.93943, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 711 Molecule for Component 1; There are 711 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4220.28907, GGReal: -52.83349, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.27024, TailE: -18.96608, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 712 Molecule for Component 1; There are 712 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1617.04433, GGReal: -422.79973, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.04598, TailE: -18.99274, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 713 Molecule for Component 1; There are 713 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1489.25982, GGReal: 670.39446, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.96284, TailE: -19.01940, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 714 Molecule for Component 1; There are 714 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 957.92479, GGReal: -1040.60548, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -32.87288, TailE: -19.04605, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 715 Molecule for Component 1; There are 715 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1629.93843, GGReal: -78.46185, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.73226, TailE: -19.07271, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 716 Molecule for Component 1; There are 716 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -866.54553, GGReal: -639.96726, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.04181, TailE: -19.09937, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 717 Molecule for Component 1; There are 717 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6553.74101, GGReal: 55.36575, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.87008, TailE: -19.12602, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 718 Molecule for Component 1; There are 718 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3830.35099, GGReal: -1104.47632, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 21.05879, TailE: -19.15268, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 719 Molecule for Component 1; There are 719 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2624.60293, GGReal: 347.39781, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.25032, TailE: -19.17933, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 720 Molecule for Component 1; There are 720 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 87.71509, GGReal: -633.69202, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.43666, TailE: -19.20599, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 721 Molecule for Component 1; There are 721 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 9.99942, GGReal: -270.20655, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -45.25432, TailE: -19.23265, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 722 Molecule for Component 1; There are 722 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1266.00110, GGReal: -301.29902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.53796, TailE: -19.25930, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 723 Molecule for Component 1; There are 723 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1927.95199, GGReal: -585.99284, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.32137, TailE: -19.28596, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 724 Molecule for Component 1; There are 724 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1836.62473, GGReal: 403.35036, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.60013, TailE: -19.31262, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 725 Molecule for Component 1; There are 725 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 84.82936, GGReal: -231.26518, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.04315, TailE: -19.33927, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 726 Molecule for Component 1; There are 726 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1813.48367, GGReal: -1031.66296, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.55403, TailE: -19.36593, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 727 Molecule for Component 1; There are 727 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 24817.83913, GGReal: -990.31198, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.12232, TailE: -19.39259, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 728 Molecule for Component 1; There are 728 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1470.88873, GGReal: -225.57589, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.31501, TailE: -19.41924, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 729 Molecule for Component 1; There are 729 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1258.93407, GGReal: -181.74246, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -57.98748, TailE: -19.44590, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 730 Molecule for Component 1; There are 730 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 10322.85382, GGReal: -823.35447, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.75755, TailE: -19.47256, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 731 Molecule for Component 1; There are 731 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1384.99808, GGReal: -305.37198, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.88459, TailE: -19.49921, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 732 Molecule for Component 1; There are 732 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 33602.37326, GGReal: 155.62333, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.82470, TailE: -19.52587, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 733 Molecule for Component 1; There are 733 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1376.15839, GGReal: -149.56623, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -45.99607, TailE: -19.55253, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 734 Molecule for Component 1; There are 734 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1468.98934, GGReal: 163.70582, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -28.80368, TailE: -19.57918, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 735 Molecule for Component 1; There are 735 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -283.79790, GGReal: -543.51172, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -53.25295, TailE: -19.60584, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 736 Molecule for Component 1; There are 736 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1953.51637, GGReal: -184.71143, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.29394, TailE: -19.63249, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 737 Molecule for Component 1; There are 737 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6.91793, GGReal: -300.64902, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -27.38708, TailE: -19.65915, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 738 Molecule for Component 1; There are 738 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 38334.01622, GGReal: -216.54539, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 37.66046, TailE: -19.68581, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 739 Molecule for Component 1; There are 739 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1462.14155, GGReal: 165.61195, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.04462, TailE: -19.71246, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 740 Molecule for Component 1; There are 740 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 192.50769, GGReal: -242.29417, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -37.79047, TailE: -19.73912, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 741 Molecule for Component 1; There are 741 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 5988.99385, GGReal: -716.47731, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -13.45106, TailE: -19.76578, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 742 Molecule for Component 1; There are 742 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1097.26411, GGReal: -597.08777, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.14095, TailE: -19.79243, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 743 Molecule for Component 1; There are 743 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 16928.42039, GGReal: -836.77781, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -48.47657, TailE: -19.81909, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 744 Molecule for Component 1; There are 744 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 29897.52025, GGReal: -122.33756, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.20734, TailE: -19.84575, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 745 Molecule for Component 1; There are 745 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 202.13428, GGReal: -404.07124, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 44.46272, TailE: -19.87240, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 746 Molecule for Component 1; There are 746 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6001.24871, GGReal: -613.86309, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.00124, TailE: -19.89906, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 747 Molecule for Component 1; There are 747 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1793.95508, GGReal: 404.25414, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 11.86592, TailE: -19.92572, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 748 Molecule for Component 1; There are 748 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -764.69368, GGReal: -252.41521, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 20.04053, TailE: -19.95237, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 749 Molecule for Component 1; There are 749 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -114.37849, GGReal: -413.25065, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.61979, TailE: -19.97903, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 750 Molecule for Component 1; There are 750 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -607.78368, GGReal: -96.54202, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -26.98737, TailE: -20.00569, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 751 Molecule for Component 1; There are 751 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1019.22193, GGReal: 382.14954, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -23.06416, TailE: -20.03234, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 752 Molecule for Component 1; There are 752 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1215.49381, GGReal: -976.73614, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -48.48387, TailE: -20.05900, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 753 Molecule for Component 1; There are 753 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1022.88530, GGReal: -296.35188, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -81.18702, TailE: -20.08565, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 754 Molecule for Component 1; There are 754 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 9422.15305, GGReal: -496.26301, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.89266, TailE: -20.11231, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 755 Molecule for Component 1; There are 755 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -449.08767, GGReal: 21.86187, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -12.63360, TailE: -20.13897, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 756 Molecule for Component 1; There are 756 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3899.03429, GGReal: 269.66817, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -46.77010, TailE: -20.16562, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 757 Molecule for Component 1; There are 757 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 757 Molecule for Component 1; There are 757 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1849.95005, GGReal: 468.52446, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.53313, TailE: -20.19228, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 758 Molecule for Component 1; There are 758 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 692.84256, GGReal: 249.17884, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -19.96437, TailE: -20.21894, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 759 Molecule for Component 1; There are 759 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3208.30738, GGReal: -1227.53556, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.94797, TailE: -20.24559, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 760 Molecule for Component 1; There are 760 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -965.36369, GGReal: 168.94968, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -31.59530, TailE: -20.27225, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 761 Molecule for Component 1; There are 761 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 13275.11947, GGReal: 975.08982, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.96958, TailE: -20.29891, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 762 Molecule for Component 1; There are 762 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 541.05714, GGReal: -653.96538, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -15.57369, TailE: -20.32556, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 763 Molecule for Component 1; There are 763 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -520.13247, GGReal: -192.63077, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -21.18232, TailE: -20.35222, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 764 Molecule for Component 1; There are 764 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 3061.06400, GGReal: 1000.60128, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 35.11432, TailE: -20.37888, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 765 Molecule for Component 1; There are 765 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6774.80540, GGReal: -546.67993, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.42081, TailE: -20.40553, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 766 Molecule for Component 1; There are 766 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 766 Molecule for Component 1; There are 766 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 5366.67139, GGReal: 225.13877, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.70323, TailE: -20.43219, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 767 Molecule for Component 1; There are 767 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1625.60510, GGReal: -520.67802, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -78.51582, TailE: -20.45885, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 768 Molecule for Component 1; There are 768 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -221.99794, GGReal: -910.37343, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 15.69898, TailE: -20.48550, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 769 Molecule for Component 1; There are 769 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1575.07301, GGReal: 41.19136, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 16.56834, TailE: -20.51216, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 770 Molecule for Component 1; There are 770 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 770 Molecule for Component 1; There are 770 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1430.63118, GGReal: -412.80932, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -49.55088, TailE: -20.53881, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 771 Molecule for Component 1; There are 771 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1162.41388, GGReal: -215.27432, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.92011, TailE: -20.56547, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 772 Molecule for Component 1; There are 772 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1351.22333, GGReal: 811.28689, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.30712, TailE: -20.59213, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 773 Molecule for Component 1; There are 773 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4288.03468, GGReal: 704.34316, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 24.02083, TailE: -20.61878, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 774 Molecule for Component 1; There are 774 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2162.67712, GGReal: -869.82476, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.50111, TailE: -20.64544, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 775 Molecule for Component 1; There are 775 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 12721.63502, GGReal: 171.59192, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.30712, TailE: -20.67210, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 776 Molecule for Component 1; There are 776 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6956.84653, GGReal: -722.62302, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.25348, TailE: -20.69875, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 777 Molecule for Component 1; There are 777 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1713.24738, GGReal: 261.35584, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.17673, TailE: -20.72541, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 778 Molecule for Component 1; There are 778 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 118.88207, GGReal: -997.88772, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -38.80146, TailE: -20.75207, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 779 Molecule for Component 1; There are 779 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -893.06438, GGReal: 929.42551, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.84189, TailE: -20.77872, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 780 Molecule for Component 1; There are 780 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 11649.76390, GGReal: 1457.27463, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 44.22887, TailE: -20.80538, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 781 Molecule for Component 1; There are 781 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -400.62173, GGReal: -909.77889, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -47.67353, TailE: -20.83204, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 782 Molecule for Component 1; There are 782 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4502.24243, GGReal: -517.85415, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.22938, TailE: -20.85869, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 783 Molecule for Component 1; There are 783 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 164.10647, GGReal: 817.70877, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.65756, TailE: -20.88535, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 784 Molecule for Component 1; There are 784 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 784 Molecule for Component 1; There are 784 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6697.17891, GGReal: -662.13934, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 51.83046, TailE: -20.91201, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 785 Molecule for Component 1; There are 785 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 12032.70962, GGReal: -567.90408, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 77.74948, TailE: -20.93866, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 786 Molecule for Component 1; There are 786 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 7133.27077, GGReal: 813.37885, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.80575, TailE: -20.96532, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 787 Molecule for Component 1; There are 787 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2706.87293, GGReal: -286.06284, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.19913, TailE: -20.99198, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 788 Molecule for Component 1; There are 788 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1473.39863, GGReal: -205.27908, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -74.22544, TailE: -21.01863, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 789 Molecule for Component 1; There are 789 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 192.97379, GGReal: -124.58087, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -36.95061, TailE: -21.04529, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 790 Molecule for Component 1; There are 790 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 12553.08322, GGReal: -283.76868, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 29.24237, TailE: -21.07194, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 791 Molecule for Component 1; There are 791 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6183.92167, GGReal: -940.66461, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -38.22958, TailE: -21.09860, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 792 Molecule for Component 1; There are 792 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 23445.80126, GGReal: -67.51358, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.57672, TailE: -21.12526, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 793 Molecule for Component 1; There are 793 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2439.84217, GGReal: -26.38634, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -22.36809, TailE: -21.15191, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 794 Molecule for Component 1; There are 794 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 5800.38042, GGReal: 524.69183, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.04633, TailE: -21.17857, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 795 Molecule for Component 1; There are 795 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2395.20788, GGReal: 107.21206, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.70058, TailE: -21.20523, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 796 Molecule for Component 1; There are 796 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 28658.20988, GGReal: -85.66748, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.51896, TailE: -21.23188, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 797 Molecule for Component 1; There are 797 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 797 Molecule for Component 1; There are 797 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1643.54377, GGReal: -471.51299, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 26.55655, TailE: -21.25854, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 798 Molecule for Component 1; There are 798 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 8305.93439, GGReal: 91.27230, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.83023, TailE: -21.28520, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 799 Molecule for Component 1; There are 799 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 34452.35652, GGReal: 739.63549, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.79034, TailE: -21.31185, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 800 Molecule for Component 1; There are 800 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1520.68163, GGReal: 11.69419, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -46.44926, TailE: -21.33851, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 801 Molecule for Component 1; There are 801 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 339.47152, GGReal: -668.41514, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.59140, TailE: -21.36517, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 802 Molecule for Component 1; There are 802 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 9886.40736, GGReal: 1203.99621, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.74888, TailE: -21.39182, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 803 Molecule for Component 1; There are 803 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -586.86382, GGReal: 579.25304, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 50.35640, TailE: -21.41848, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 804 Molecule for Component 1; There are 804 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 804 Molecule for Component 1; There are 804 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 176.92019, GGReal: 113.76926, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.42659, TailE: -21.44514, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 805 Molecule for Component 1; There are 805 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 35800.60286, GGReal: -1467.20407, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -24.02922, TailE: -21.47179, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 806 Molecule for Component 1; There are 806 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 18127.54159, GGReal: -521.02712, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.22945, TailE: -21.49845, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 807 Molecule for Component 1; There are 807 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 38.80154, GGReal: 1588.25445, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 31.35758, TailE: -21.52510, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 808 Molecule for Component 1; There are 808 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1629.62233, GGReal: 327.90109, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -18.48821, TailE: -21.55176, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 809 Molecule for Component 1; There are 809 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 10984.44555, GGReal: 1039.45878, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 39.74954, TailE: -21.57842, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 810 Molecule for Component 1; There are 810 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 5672.85338, GGReal: -374.49045, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.46134, TailE: -21.60507, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 811 Molecule for Component 1; There are 811 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2107.58169, GGReal: 98.11493, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -28.08028, TailE: -21.63173, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 812 Molecule for Component 1; There are 812 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 1632.31620, GGReal: -35.18107, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.34943, TailE: -21.65839, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 813 Molecule for Component 1; There are 813 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 10458.24203, GGReal: 8.19222, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -24.11865, TailE: -21.68504, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 814 Molecule for Component 1; There are 814 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 814 Molecule for Component 1; There are 814 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -516.26580, GGReal: -1008.60393, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 35.68859, TailE: -21.71170, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 815 Molecule for Component 1; There are 815 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 7846.42067, GGReal: 166.53964, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -34.16192, TailE: -21.73836, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 816 Molecule for Component 1; There are 816 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 11995.43179, GGReal: -1401.76474, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.79542, TailE: -21.76501, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 817 Molecule for Component 1; There are 817 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 662.64975, GGReal: -458.56362, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.84715, TailE: -21.79167, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 818 Molecule for Component 1; There are 818 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -236.97268, GGReal: -532.43996, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -38.17417, TailE: -21.81833, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 819 Molecule for Component 1; There are 819 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 35.21461, GGReal: 141.45900, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -33.49465, TailE: -21.84498, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 820 Molecule for Component 1; There are 820 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1853.00516, GGReal: 276.50242, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.26778, TailE: -21.87164, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 821 Molecule for Component 1; There are 821 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 15207.42517, GGReal: -651.90229, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.40847, TailE: -21.89830, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 822 Molecule for Component 1; There are 822 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1096.65363, GGReal: -483.04534, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.84926, TailE: -21.92495, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 823 Molecule for Component 1; There are 823 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 823 Molecule for Component 1; There are 823 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1417.21119, GGReal: 257.28856, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.81395, TailE: -21.95161, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 824 Molecule for Component 1; There are 824 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -844.99306, GGReal: 119.57056, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 49.50763, TailE: -21.97826, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 825 Molecule for Component 1; There are 825 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 825 Molecule for Component 1; There are 825 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 154.71285, GGReal: -441.68746, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.93235, TailE: -22.00492, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 826 Molecule for Component 1; There are 826 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1000.73898, GGReal: 729.23347, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -51.92548, TailE: -22.03158, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 827 Molecule for Component 1; There are 827 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6140.56711, GGReal: -487.51231, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -17.36025, TailE: -22.05823, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 828 Molecule for Component 1; There are 828 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6888.79882, GGReal: 326.37291, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 35.06800, TailE: -22.08489, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 829 Molecule for Component 1; There are 829 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1432.00867, GGReal: -460.23888, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -80.08164, TailE: -22.11155, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 830 Molecule for Component 1; There are 830 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2091.15405, GGReal: -129.53831, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 18.33739, TailE: -22.13820, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 831 Molecule for Component 1; There are 831 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 786.18625, GGReal: 803.85558, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -30.31344, TailE: -22.16486, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 832 Molecule for Component 1; There are 832 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -507.29273, GGReal: -868.53218, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -42.85867, TailE: -22.19152, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 833 Molecule for Component 1; There are 833 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 15182.09450, GGReal: -1231.08150, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.92334, TailE: -22.21817, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 834 Molecule for Component 1; There are 834 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -237.00054, GGReal: -707.87385, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -90.92390, TailE: -22.24483, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 835 Molecule for Component 1; There are 835 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1832.67448, GGReal: -49.69127, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -51.68214, TailE: -22.27149, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 836 Molecule for Component 1; There are 836 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 836 Molecule for Component 1; There are 836 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 38526.51152, GGReal: -1948.79851, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -42.15720, TailE: -22.29814, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 837 Molecule for Component 1; There are 837 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1183.46469, GGReal: -496.02697, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -11.47615, TailE: -22.32480, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 838 Molecule for Component 1; There are 838 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4254.15798, GGReal: 1192.56006, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.42558, TailE: -22.35146, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 839 Molecule for Component 1; There are 839 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 2982.76729, GGReal: 411.51288, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.66365, TailE: -22.37811, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 840 Molecule for Component 1; There are 840 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 840 Molecule for Component 1; There are 840 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 12887.49258, GGReal: -76.15105, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 25.78044, TailE: -22.40477, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 841 Molecule for Component 1; There are 841 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -106.24741, GGReal: -584.82455, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.67205, TailE: -22.43142, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 842 Molecule for Component 1; There are 842 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 4981.93714, GGReal: 340.14943, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -38.78278, TailE: -22.45808, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 843 Molecule for Component 1; There are 843 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 7302.91636, GGReal: -448.06163, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.55868, TailE: -22.48474, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 844 Molecule for Component 1; There are 844 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 12445.51989, GGReal: -80.76064, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -20.82100, TailE: -22.51139, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 845 Molecule for Component 1; There are 845 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2035.84110, GGReal: -240.62580, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -51.21750, TailE: -22.53805, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 846 Molecule for Component 1; There are 846 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2138.96203, GGReal: -69.26306, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -16.28381, TailE: -22.56471, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 847 Molecule for Component 1; There are 847 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -634.95125, GGReal: -282.66829, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.38021, TailE: -22.59136, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 848 Molecule for Component 1; There are 848 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 804.90881, GGReal: -323.90693, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.46794, TailE: -22.61802, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 849 Molecule for Component 1; There are 849 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 5704.94768, GGReal: -1695.56904, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.10926, TailE: -22.64468, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 850 Molecule for Component 1; There are 850 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 6610.76170, GGReal: -1501.49148, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -14.51441, TailE: -22.67133, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 851 Molecule for Component 1; There are 851 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 28580.30175, GGReal: -1038.02036, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -51.93218, TailE: -22.69799, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 805510.61821; Real: -110548.90132 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 805510.61821, Real: -110548.90132 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 8613.80061, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 10298443.67219 (12386188.29916 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 10284964.46301 (12369976.52694 kJ/mol) +HostEwald took 0.05027 sec +Ewald Summation (total energy) on the CPU took 0.05027 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 3610, GPU WV: 3610 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 8.03656 -2.89960, GPU: 8.03656 -2.89960 +Wave Vector 8, CPU: 1.98651 -2.56010, GPU: 1.98651 -2.56010 +Wave Vector 9, CPU: 3.45647 2.50655, GPU: 3.45647 2.50655 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00090 secs +Ewald Summation (total energy) on the GPU took 0.00061 secs +Total GPU Energy: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 805510.61821, GGReal: -110548.90132, HHEwaldE: 0.000 00, + HGEwaldE: 0.00000, + GGEwaldE: -4865.40857, TailE: -9675.02135, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +========================================== +====== Preparing Simulation box 1 ====== +========================================== +Processing 1, new framework +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 1, FrameworkName: Empty-Box +Reading Framework 1, UnitCells: 71.00 71.00 71.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Empty-Box.cif +Number of Unit Cells: 71.00 71.00 71.00 +Box size: +71.00000 0.00000 0.00000 +0.00000 71.00000 0.00000 +0.00000 0.00000 71.00000 +NumberOfPseudoAtoms size: 0 +Framework Component [1], Pseudo Atom [0], Name: C_co2, #: 1 +Framework Component [1], Pseudo Atom [1], Name: O_co2, #: 2 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +Using RASPA-2 way, need to specify the Precision of Ewald +tol: 3.33279, tol1: 3.23060 +ALpha is 0.20980, Prefactor: 138935.48350 +kmax: 16 16 16, ReciprocalCutOff: 282.24000 +------------------------------------------------------ +Writing Movies every 10 MC step(s) or cycle(s) +Printing Loadings and energies every 10 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 39 +-------------- READING AdsorbateComponent 0 (CO2) -------------- +Adsorbate Component is rigid +O_co2, type: 1, Acharge = -0.35000 +C_co2, type: 0, Acharge = 0.70000 +O_co2, type: 1, Acharge = -0.35000 +Bonds not implemented. Break +Atom [0]: Type [1], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 -1.16000 +Atom [1]: Type [0], Name: C_co2, Mass: 12.000000, position: 0.00000 0.00000 0.00000 +Atom [2]: Type [1], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 1.16000 +Adsorbate Type[0], Name: C_co2, #: 1 +Adsorbate Type[1], Name: O_co2, #: 2 +current adsorbate mass is: 43.998800 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.24390 +Rotation Probability: 0.48780 +Special Rotation Probability: 0.48780 +Widom Probability: 0.48780 +Reinsertion Probability: 0.73171 +Identity Swap Probability: 0.73171 +CBCF Swap Probability: 0.73171 +Swap Probability: 0.73171 +Volume Probability: 0.73171 +Gibbs Swap Probability: 0.97561 +Gibbs Volume Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 4 components +CREATE MOL: box 1, SystemComponents.NumberOfCreateMolecules size: 4, creating 151 molecules +-------------- END OF READING Component 0 (CO2) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001, vdw_real size: 16001, fourier_size: 0 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00000 +Box Volume: 357911.00000 +Box Beta: 0.00501 +Box Temperature: 240.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 0.00000, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 0.00000, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.00032 sec +Ewald Summation (total energy) on the CPU took 0.00032 secs +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -12071.55453 (-14518.75179 kJ/mol) +Component 1, Atom Self Exclusion Energy: 12087.37520 (14537.77969 kJ/mol) +DEBUG: comp: 1, IntraE: -12071.55453, SelfE: 12087.37520 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 204 204 204 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 18513, GPU WV: 18513 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00000 secs +Ewald Summation (total energy) on the GPU took 0.00000 secs +Total GPU Energy: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 151 full molecule +Creating 0 Molecule for Component 1; There are 0 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.00139, TailE: -0.00221, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 1 Molecule for Component 1; There are 1 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.05326, TailE: -0.00663, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 2 Molecule for Component 1; There are 2 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.01161, TailE: -0.01104, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 3 Molecule for Component 1; There are 3 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.01401, TailE: -0.01546, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 4 Molecule for Component 1; There are 4 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.04937, TailE: -0.01988, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 5 Molecule for Component 1; There are 5 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.00096, TailE: -0.02430, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 6 Molecule for Component 1; There are 6 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.00256, TailE: -0.02872, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 7 Molecule for Component 1; There are 7 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -64.86612, GGReal: -1.87587, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.88821, TailE: -0.03313, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 8 Molecule for Component 1; There are 8 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.17921, GGReal: 0.01440, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.43703, TailE: -0.03755, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 9 Molecule for Component 1; There are 9 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00250, TailE: -0.04197, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 10 Molecule for Component 1; There are 10 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.03678, TailE: -0.04639, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 11 Molecule for Component 1; There are 11 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.35941, GGReal: -0.03032, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.63395, TailE: -0.05081, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 12 Molecule for Component 1; There are 12 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.24261, GGReal: -0.28439, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.21366, TailE: -0.05522, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 13 Molecule for Component 1; There are 13 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -38.25335, GGReal: -23.49172, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.90224, TailE: -0.05964, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 14 Molecule for Component 1; There are 14 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.19154, GGReal: 0.10277, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.08523, TailE: -0.06406, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 15 Molecule for Component 1; There are 15 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.08340, GGReal: 0.01242, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.43595, TailE: -0.06848, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 16 Molecule for Component 1; There are 16 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.17591, GGReal: 0.00222, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.59383, TailE: -0.07290, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 17 Molecule for Component 1; There are 17 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.19926, TailE: -0.07731, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 18 Molecule for Component 1; There are 18 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.20210, GGReal: -8.32801, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.11144, TailE: -0.08173, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 19 Molecule for Component 1; There are 19 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.10128, GGReal: -0.04931, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.38357, TailE: -0.08615, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 20 Molecule for Component 1; There are 20 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.02220, TailE: -0.09057, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 21 Molecule for Component 1; There are 21 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.23635, GGReal: 0.00611, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.16383, TailE: -0.09499, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 22 Molecule for Component 1; There are 22 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.42732, GGReal: -0.04376, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.28552, TailE: -0.09940, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 23 Molecule for Component 1; There are 23 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.12830, TailE: -0.10382, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 24 Molecule for Component 1; There are 24 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.02028, GGReal: 0.01333, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.11799, TailE: -0.10824, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 25 Molecule for Component 1; There are 25 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.32852, TailE: -0.11266, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 26 Molecule for Component 1; There are 26 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.19350, GGReal: 0.03333, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.07260, TailE: -0.11708, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 27 Molecule for Component 1; There are 27 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.31861, TailE: -0.12149, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 28 Molecule for Component 1; There are 28 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -216.80476, GGReal: 154.55684, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.62152, TailE: -0.12591, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 29 Molecule for Component 1; There are 29 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.68346, GGReal: 0.11158, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.03414, TailE: -0.13033, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 30 Molecule for Component 1; There are 30 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.17537, GGReal: -0.14464, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.18065, TailE: -0.13475, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 31 Molecule for Component 1; There are 31 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.03516, GGReal: 0.00660, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.11230, TailE: -0.13917, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 32 Molecule for Component 1; There are 32 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -10.83984, GGReal: -3.61805, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.99918, TailE: -0.14358, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 33 Molecule for Component 1; There are 33 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.05966, TailE: -0.14800, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 34 Molecule for Component 1; There are 34 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.03152, GGReal: -1.13713, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.00853, TailE: -0.15242, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 35 Molecule for Component 1; There are 35 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -8.96493, GGReal: 3.80839, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.84462, TailE: -0.15684, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 36 Molecule for Component 1; There are 36 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -17.17209, GGReal: 12.21803, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.62519, TailE: -0.16126, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 37 Molecule for Component 1; There are 37 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.49884, GGReal: -183.48580, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 17.00825, TailE: -0.16567, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 38 Molecule for Component 1; There are 38 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.08431, TailE: -0.17009, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 39 Molecule for Component 1; There are 39 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.04985, GGReal: -0.20951, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.62976, TailE: -0.17451, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 40 Molecule for Component 1; There are 40 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.02089, GGReal: 0.01478, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.08158, TailE: -0.17893, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 41 Molecule for Component 1; There are 41 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -85.10470, GGReal: -5.45809, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.18521, TailE: -0.18335, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 42 Molecule for Component 1; There are 42 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.75479, GGReal: 0.01925, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.34544, TailE: -0.18776, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 43 Molecule for Component 1; There are 43 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.00582, TailE: -0.19218, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 44 Molecule for Component 1; There are 44 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.01857, TailE: -0.19660, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 45 Molecule for Component 1; There are 45 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.40696, TailE: -0.20102, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 46 Molecule for Component 1; There are 46 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.31802, GGReal: -0.01588, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.36722, TailE: -0.20544, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 47 Molecule for Component 1; There are 47 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -56.88642, GGReal: 0.90659, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.01410, TailE: -0.20985, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 48 Molecule for Component 1; There are 48 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.40274, GGReal: 1.51504, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.29758, TailE: -0.21427, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 49 Molecule for Component 1; There are 49 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -22.11100, GGReal: 7.92926, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.86958, TailE: -0.21869, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 50 Molecule for Component 1; There are 50 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.79558, GGReal: 0.08855, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.07639, TailE: -0.22311, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 51 Molecule for Component 1; There are 51 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.02111, GGReal: 0.01534, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.23650, TailE: -0.22752, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 52 Molecule for Component 1; There are 52 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -113.27403, GGReal: -47.81433, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -7.13799, TailE: -0.23194, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 53 Molecule for Component 1; There are 53 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.32941, GGReal: 1.00884, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.53896, TailE: -0.23636, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 54 Molecule for Component 1; There are 54 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -10.71362, GGReal: -5.28275, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.55959, TailE: -0.24078, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 55 Molecule for Component 1; There are 55 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -313.47458, GGReal: -339.05871, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.88023, TailE: -0.24520, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 56 Molecule for Component 1; There are 56 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -14.40778, GGReal: 1.14776, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.83132, TailE: -0.24961, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 57 Molecule for Component 1; There are 57 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.80359, GGReal: 1.13771, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.08174, TailE: -0.25403, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 58 Molecule for Component 1; There are 58 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.27529, GGReal: 0.07403, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.41183, TailE: -0.25845, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 59 Molecule for Component 1; There are 59 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.16914, GGReal: 1.39213, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.71197, TailE: -0.26287, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 60 Molecule for Component 1; There are 60 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.83890, GGReal: -1.24581, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.70463, TailE: -0.26729, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 61 Molecule for Component 1; There are 61 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -217.51006, GGReal: -45.47433, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.03170, TailE: -0.27170, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 62 Molecule for Component 1; There are 62 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -42.58579, GGReal: 30.44874, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.62543, TailE: -0.27612, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 63 Molecule for Component 1; There are 63 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.83960, GGReal: 0.08474, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.61908, TailE: -0.28054, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 64 Molecule for Component 1; There are 64 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.18962, GGReal: -0.00148, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.39247, TailE: -0.28496, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 65 Molecule for Component 1; There are 65 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -143.68659, GGReal: 60.46092, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.28139, TailE: -0.28938, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 66 Molecule for Component 1; There are 66 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -37.41432, GGReal: -21.21409, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.27224, TailE: -0.29379, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 67 Molecule for Component 1; There are 67 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -134.30975, GGReal: -80.36059, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.66914, TailE: -0.29821, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 68 Molecule for Component 1; There are 68 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.67896, GGReal: 3.38049, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.56706, TailE: -0.30263, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 69 Molecule for Component 1; There are 69 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.92749, GGReal: 0.63907, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -3.69400, TailE: -0.30705, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 70 Molecule for Component 1; There are 70 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.05538, GGReal: 0.93501, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.37599, TailE: -0.31147, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 71 Molecule for Component 1; There are 71 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.96292, GGReal: 2.29260, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.50701, TailE: -0.31588, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 72 Molecule for Component 1; There are 72 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.69203, GGReal: 0.02142, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -4.75367, TailE: -0.32030, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 73 Molecule for Component 1; There are 73 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.49654, GGReal: 1.09594, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.54435, TailE: -0.32472, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 74 Molecule for Component 1; There are 74 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.32960, GGReal: -2.61983, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.39367, TailE: -0.32914, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 75 Molecule for Component 1; There are 75 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.06179, GGReal: 0.48933, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.72045, TailE: -0.33356, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 76 Molecule for Component 1; There are 76 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.92798, GGReal: -11.56864, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.95379, TailE: -0.33797, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 77 Molecule for Component 1; There are 77 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.21122, GGReal: -0.04396, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.68105, TailE: -0.34239, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 78 Molecule for Component 1; There are 78 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -186.44783, GGReal: -16.08028, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 6.86633, TailE: -0.34681, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 79 Molecule for Component 1; There are 79 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -174.29167, GGReal: -144.53371, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.17454, TailE: -0.35123, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 80 Molecule for Component 1; There are 80 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.77070, GGReal: -7.59775, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -5.92635, TailE: -0.35565, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 81 Molecule for Component 1; There are 81 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -189.46119, GGReal: -78.57083, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.35079, TailE: -0.36006, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 82 Molecule for Component 1; There are 82 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -160.47358, GGReal: -43.57825, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.66703, TailE: -0.36448, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 83 Molecule for Component 1; There are 83 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 360.42911, GGReal: -420.34091, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.89370, TailE: -0.36890, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 84 Molecule for Component 1; There are 84 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.34367, GGReal: 0.09025, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.99038, TailE: -0.37332, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 85 Molecule for Component 1; There are 85 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.15923, GGReal: 0.00653, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.94825, TailE: -0.37774, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 86 Molecule for Component 1; There are 86 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -111.57274, GGReal: -265.68250, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 10.09123, TailE: -0.38215, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 87 Molecule for Component 1; There are 87 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -152.44940, GGReal: -44.08877, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 4.06015, TailE: -0.38657, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 88 Molecule for Component 1; There are 88 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -12.52220, GGReal: -0.65560, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.04781, TailE: -0.39099, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 89 Molecule for Component 1; There are 89 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -69.38899, GGReal: -63.29511, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.20975, TailE: -0.39541, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 90 Molecule for Component 1; There are 90 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -148.52894, GGReal: 88.78012, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.22759, TailE: -0.39983, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 91 Molecule for Component 1; There are 91 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.66104, GGReal: -0.55368, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.75739, TailE: -0.40424, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 92 Molecule for Component 1; There are 92 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.53385, GGReal: 0.03770, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.19084, TailE: -0.40866, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 93 Molecule for Component 1; There are 93 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.30721, GGReal: 0.02396, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.22128, TailE: -0.41308, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 94 Molecule for Component 1; There are 94 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -139.69383, GGReal: -64.43079, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.66066, TailE: -0.41750, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 95 Molecule for Component 1; There are 95 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.03503, GGReal: -0.05212, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.23211, TailE: -0.42191, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 96 Molecule for Component 1; There are 96 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -13.93085, GGReal: -12.29841, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.85516, TailE: -0.42633, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 97 Molecule for Component 1; There are 97 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -39.14683, GGReal: 37.36025, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.09803, TailE: -0.43075, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 98 Molecule for Component 1; There are 98 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -47.89096, GGReal: 30.87313, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 13.76664, TailE: -0.43517, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 99 Molecule for Component 1; There are 99 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -163.70008, GGReal: -77.51481, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.18435, TailE: -0.43959, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 100 Molecule for Component 1; There are 100 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -8.64730, GGReal: -3.52108, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.13449, TailE: -0.44400, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 101 Molecule for Component 1; There are 101 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -9.37340, GGReal: 3.26473, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.88651, TailE: -0.44842, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 102 Molecule for Component 1; There are 102 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.93957, GGReal: 0.81488, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.16648, TailE: -0.45284, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 103 Molecule for Component 1; There are 103 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -18.22807, GGReal: -2.67380, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.59158, TailE: -0.45726, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 104 Molecule for Component 1; There are 104 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -8.35404, GGReal: 4.06776, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.26283, TailE: -0.46168, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 105 Molecule for Component 1; There are 105 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.91187, GGReal: -0.11204, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.95844, TailE: -0.46609, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 106 Molecule for Component 1; There are 106 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.21421, GGReal: 0.46922, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.49565, TailE: -0.47051, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 107 Molecule for Component 1; There are 107 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -17.90673, GGReal: 28.48149, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -9.20670, TailE: -0.47493, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 108 Molecule for Component 1; There are 108 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -19.73667, GGReal: -7.36635, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.08019, TailE: -0.47935, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 109 Molecule for Component 1; There are 109 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.28104, GGReal: 0.19605, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.98180, TailE: -0.48377, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 110 Molecule for Component 1; There are 110 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.73708, GGReal: -0.03695, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.68397, TailE: -0.48818, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 111 Molecule for Component 1; There are 111 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -4.72499, GGReal: -2.01234, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -2.96528, TailE: -0.49260, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 112 Molecule for Component 1; There are 112 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.07283, GGReal: 0.45499, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.32603, TailE: -0.49702, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 113 Molecule for Component 1; There are 113 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.08632, GGReal: 0.02940, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.22369, TailE: -0.50144, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 114 Molecule for Component 1; There are 114 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.30010, GGReal: 0.01000, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.18057, TailE: -0.50586, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 115 Molecule for Component 1; There are 115 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -118.18988, GGReal: -54.90813, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.90126, TailE: -0.51027, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 116 Molecule for Component 1; There are 116 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -12.73494, GGReal: 10.98037, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.72983, TailE: -0.51469, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 117 Molecule for Component 1; There are 117 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -176.07267, GGReal: -22.49560, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 12.25742, TailE: -0.51911, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 118 Molecule for Component 1; There are 118 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -11.33101, GGReal: -0.17479, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.57947, TailE: -0.52353, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 119 Molecule for Component 1; There are 119 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.02181, GGReal: 0.16816, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.40960, TailE: -0.52795, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 120 Molecule for Component 1; There are 120 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -25.74765, GGReal: 18.13826, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.11047, TailE: -0.53236, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 121 Molecule for Component 1; There are 121 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.85789, GGReal: 0.17600, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.19728, TailE: -0.53678, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 122 Molecule for Component 1; There are 122 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -101.73314, GGReal: 79.75803, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.14692, TailE: -0.54120, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 123 Molecule for Component 1; There are 123 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -116.58666, GGReal: 10.23452, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.63367, TailE: -0.54562, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 124 Molecule for Component 1; There are 124 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -36.06368, GGReal: 15.08865, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.14938, TailE: -0.55004, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 125 Molecule for Component 1; There are 125 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -129.21189, GGReal: -182.92666, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 7.32449, TailE: -0.55445, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 126 Molecule for Component 1; There are 126 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -10.58461, GGReal: 1.98639, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.55592, TailE: -0.55887, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 127 Molecule for Component 1; There are 127 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -316.71247, GGReal: 78.59340, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 9.55133, TailE: -0.56329, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 128 Molecule for Component 1; There are 128 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.38403, GGReal: -0.08853, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.06969, TailE: -0.56771, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 129 Molecule for Component 1; There are 129 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.44077, GGReal: 0.28993, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.65356, TailE: -0.57213, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 130 Molecule for Component 1; There are 130 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -24.66274, GGReal: 41.81560, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -6.54149, TailE: -0.57654, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 131 Molecule for Component 1; There are 131 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -22.47656, GGReal: 14.77618, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.13360, TailE: -0.58096, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 132 Molecule for Component 1; There are 132 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -297.54760, GGReal: 162.66344, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.76675, TailE: -0.58538, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 133 Molecule for Component 1; There are 133 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.76548, GGReal: 2.63316, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -0.98834, TailE: -0.58980, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 134 Molecule for Component 1; There are 134 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.58233, GGReal: -1.81763, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.07373, TailE: -0.59422, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 135 Molecule for Component 1; There are 135 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -57.01554, GGReal: -5.30900, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -10.06776, TailE: -0.59863, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 136 Molecule for Component 1; There are 136 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -44.69177, GGReal: 32.33714, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 5.30136, TailE: -0.60305, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 137 Molecule for Component 1; There are 137 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -256.35131, GGReal: 58.16050, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.47398, TailE: -0.60747, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 138 Molecule for Component 1; There are 138 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -91.40501, GGReal: 7.52485, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.95509, TailE: -0.61189, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 139 Molecule for Component 1; There are 139 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -0.85601, GGReal: 0.56677, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.35764, TailE: -0.61631, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 140 Molecule for Component 1; There are 140 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -175.62476, GGReal: 91.67749, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.14368, TailE: -0.62072, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 141 Molecule for Component 1; There are 141 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -2.71912, GGReal: 2.33732, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.18576, TailE: -0.62514, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 142 Molecule for Component 1; There are 142 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5.17525, GGReal: -1.42016, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.98898, TailE: -0.62956, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 143 Molecule for Component 1; There are 143 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -20.64450, GGReal: 8.53267, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 8.98956, TailE: -0.63398, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 144 Molecule for Component 1; There are 144 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7.64139, GGReal: -0.69514, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 0.63790, TailE: -0.63839, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 145 Molecule for Component 1; There are 145 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -6.92151, GGReal: 0.51548, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 1.37211, TailE: -0.64281, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 146 Molecule for Component 1; There are 146 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -3.53614, GGReal: 0.18603, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.93327, TailE: -0.64723, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 147 Molecule for Component 1; There are 147 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -102.77829, GGReal: -20.60999, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 2.63460, TailE: -0.65165, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 148 Molecule for Component 1; There are 148 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -113.25121, GGReal: 7.77690, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -8.30395, TailE: -0.65607, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 149 Molecule for Component 1; There are 149 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -25.66264, GGReal: 5.72941, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 3.90024, TailE: -0.66048, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +Creating 150 Molecule for Component 1; There are 150 Molecules of that component in the System +Delta E in creating molecules: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -1.19869, GGReal: 0.26023, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: -1.65030, TailE: -0.66490, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -5335.94531; Real: -1194.44778 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -5335.94531, Real: -1194.44778 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 2538.97711, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 1825193.65552 (2195204.73377 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 1822804.73464 (2192331.52062 kJ/mol) +HostEwald took 0.04857 sec +Ewald Summation (total energy) on the CPU took 0.04857 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 18513, GPU WV: 18513 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00038 secs +Ewald Summation (total energy) on the GPU took 0.00027 secs +Total GPU Energy: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -5335.94531, GGReal: -1194.44778, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 150.05623, TailE: -50.36692, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Box 0, Volume: 59319.00000 +Box 1, Volume: 357911.00000 +Calculating Total Volume: 417230.00000 +INITIALIZATION Cycle: 0, 846 Adsorbate Molecules, Total Energy: -469711.33186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 0, 157 Adsorbate Molecules, Total Energy: -7402.69672 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 10, 839 Adsorbate Molecules, Total Energy: -687795.29691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 10, 164 Adsorbate Molecules, Total Energy: -12552.89311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 20, 874 Adsorbate Molecules, Total Energy: -792664.63661 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 20, 129 Adsorbate Molecules, Total Energy: -8921.66259 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 30, 878 Adsorbate Molecules, Total Energy: -828630.14390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 30, 125 Adsorbate Molecules, Total Energy: -9784.58464 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 40, 903 Adsorbate Molecules, Total Energy: -874181.77669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +INITIALIZATION Cycle: 40, 100 Adsorbate Molecules, Total Energy: -7288.64587 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 50, 891 Adsorbate Molecules, Total Energy: -873859.26314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 50, 112 Adsorbate Molecules, Total Energy: -7940.14550 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 60, 893 Adsorbate Molecules, Total Energy: -925733.85827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +INITIALIZATION Cycle: 60, 110 Adsorbate Molecules, Total Energy: -5084.61561 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 110 Molecules || +INITIALIZATION Cycle: 70, 901 Adsorbate Molecules, Total Energy: -940287.26958 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +INITIALIZATION Cycle: 70, 102 Adsorbate Molecules, Total Energy: -2588.80643 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 80, 924 Adsorbate Molecules, Total Energy: -982177.71379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 924 Molecules || +INITIALIZATION Cycle: 80, 79 Adsorbate Molecules, Total Energy: -2656.43847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 90, 925 Adsorbate Molecules, Total Energy: -994609.86370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 925 Molecules || +INITIALIZATION Cycle: 90, 78 Adsorbate Molecules, Total Energy: -4352.14300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 100, 925 Adsorbate Molecules, Total Energy: -1004697.58698 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 925 Molecules || +INITIALIZATION Cycle: 100, 78 Adsorbate Molecules, Total Energy: -2024.65491 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 110, 931 Adsorbate Molecules, Total Energy: -1041252.18306 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 931 Molecules || +INITIALIZATION Cycle: 110, 72 Adsorbate Molecules, Total Energy: -2063.58453 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 72 Molecules || +INITIALIZATION Cycle: 120, 933 Adsorbate Molecules, Total Energy: -1028293.76755 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 933 Molecules || +INITIALIZATION Cycle: 120, 70 Adsorbate Molecules, Total Energy: -2255.86475 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 70 Molecules || +INITIALIZATION Cycle: 130, 936 Adsorbate Molecules, Total Energy: -1037279.39439 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 936 Molecules || +INITIALIZATION Cycle: 130, 67 Adsorbate Molecules, Total Energy: -1145.31244 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 67 Molecules || +INITIALIZATION Cycle: 140, 925 Adsorbate Molecules, Total Energy: -1017253.46292 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 925 Molecules || +INITIALIZATION Cycle: 140, 78 Adsorbate Molecules, Total Energy: -2859.83417 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 78 Molecules || +INITIALIZATION Cycle: 150, 939 Adsorbate Molecules, Total Energy: -1066329.62017 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 939 Molecules || +INITIALIZATION Cycle: 150, 64 Adsorbate Molecules, Total Energy: -2065.14945 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 64 Molecules || +INITIALIZATION Cycle: 160, 932 Adsorbate Molecules, Total Energy: -1057357.92088 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 932 Molecules || +INITIALIZATION Cycle: 160, 71 Adsorbate Molecules, Total Energy: -760.24492 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 71 Molecules || +INITIALIZATION Cycle: 170, 940 Adsorbate Molecules, Total Energy: -1074196.81524 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 940 Molecules || +INITIALIZATION Cycle: 170, 63 Adsorbate Molecules, Total Energy: -1946.33961 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 63 Molecules || +INITIALIZATION Cycle: 180, 935 Adsorbate Molecules, Total Energy: -1066745.29004 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 935 Molecules || +INITIALIZATION Cycle: 180, 68 Adsorbate Molecules, Total Energy: -1649.63970 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 68 Molecules || +INITIALIZATION Cycle: 190, 926 Adsorbate Molecules, Total Energy: -1050262.20028 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 926 Molecules || +INITIALIZATION Cycle: 190, 77 Adsorbate Molecules, Total Energy: -1957.13354 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 77 Molecules || +INITIALIZATION Cycle: 200, 921 Adsorbate Molecules, Total Energy: -1047224.20044 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 921 Molecules || +INITIALIZATION Cycle: 200, 82 Adsorbate Molecules, Total Energy: -2698.78485 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 82 Molecules || +INITIALIZATION Cycle: 210, 917 Adsorbate Molecules, Total Energy: -1044647.68603 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 917 Molecules || +INITIALIZATION Cycle: 210, 86 Adsorbate Molecules, Total Energy: -2570.29803 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 220, 919 Adsorbate Molecules, Total Energy: -1054306.39939 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 919 Molecules || +INITIALIZATION Cycle: 220, 84 Adsorbate Molecules, Total Energy: -3257.79647 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 84 Molecules || +INITIALIZATION Cycle: 230, 915 Adsorbate Molecules, Total Energy: -1050852.41474 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 915 Molecules || +INITIALIZATION Cycle: 230, 88 Adsorbate Molecules, Total Energy: -2054.63960 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 88 Molecules || +INITIALIZATION Cycle: 240, 903 Adsorbate Molecules, Total Energy: -1032448.76808 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 903 Molecules || +INITIALIZATION Cycle: 240, 100 Adsorbate Molecules, Total Energy: -3166.42239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +INITIALIZATION Cycle: 250, 913 Adsorbate Molecules, Total Energy: -1054433.35475 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 913 Molecules || +INITIALIZATION Cycle: 250, 90 Adsorbate Molecules, Total Energy: -3794.47267 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 260, 929 Adsorbate Molecules, Total Energy: -1107163.44189 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 929 Molecules || +INITIALIZATION Cycle: 260, 74 Adsorbate Molecules, Total Energy: -763.55010 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 74 Molecules || +INITIALIZATION Cycle: 270, 924 Adsorbate Molecules, Total Energy: -1104575.21226 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 924 Molecules || +INITIALIZATION Cycle: 270, 79 Adsorbate Molecules, Total Energy: -2407.71493 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 79 Molecules || +INITIALIZATION Cycle: 280, 917 Adsorbate Molecules, Total Energy: -1093943.11009 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 917 Molecules || +INITIALIZATION Cycle: 280, 86 Adsorbate Molecules, Total Energy: -2441.43382 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 290, 917 Adsorbate Molecules, Total Energy: -1100860.70395 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 917 Molecules || +INITIALIZATION Cycle: 290, 86 Adsorbate Molecules, Total Energy: -3500.63857 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 86 Molecules || +INITIALIZATION Cycle: 300, 923 Adsorbate Molecules, Total Energy: -1110240.39801 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 923 Molecules || +INITIALIZATION Cycle: 300, 80 Adsorbate Molecules, Total Energy: -2256.24954 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 80 Molecules || +INITIALIZATION Cycle: 310, 908 Adsorbate Molecules, Total Energy: -1081659.41998 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 908 Molecules || +INITIALIZATION Cycle: 310, 95 Adsorbate Molecules, Total Energy: -2663.29305 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 320, 916 Adsorbate Molecules, Total Energy: -1095869.18773 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 916 Molecules || +INITIALIZATION Cycle: 320, 87 Adsorbate Molecules, Total Energy: -2710.44568 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 87 Molecules || +INITIALIZATION Cycle: 330, 892 Adsorbate Molecules, Total Energy: -1059307.45709 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 892 Molecules || +INITIALIZATION Cycle: 330, 111 Adsorbate Molecules, Total Energy: -3908.10377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +INITIALIZATION Cycle: 340, 909 Adsorbate Molecules, Total Energy: -1087519.55325 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 909 Molecules || +INITIALIZATION Cycle: 340, 94 Adsorbate Molecules, Total Energy: -3532.77127 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 350, 902 Adsorbate Molecules, Total Energy: -1082046.46011 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 902 Molecules || +INITIALIZATION Cycle: 350, 101 Adsorbate Molecules, Total Energy: -3414.98179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 360, 928 Adsorbate Molecules, Total Energy: -1128381.25053 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 928 Molecules || +INITIALIZATION Cycle: 360, 75 Adsorbate Molecules, Total Energy: -1053.07938 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 75 Molecules || +INITIALIZATION Cycle: 370, 906 Adsorbate Molecules, Total Energy: -1087229.13123 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 906 Molecules || +INITIALIZATION Cycle: 370, 97 Adsorbate Molecules, Total Energy: -4574.92613 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 380, 905 Adsorbate Molecules, Total Energy: -1081982.05644 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 905 Molecules || +INITIALIZATION Cycle: 380, 98 Adsorbate Molecules, Total Energy: -3808.84442 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 98 Molecules || +INITIALIZATION Cycle: 390, 901 Adsorbate Molecules, Total Energy: -1076090.43165 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 901 Molecules || +INITIALIZATION Cycle: 390, 102 Adsorbate Molecules, Total Energy: -4981.87772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 400, 900 Adsorbate Molecules, Total Energy: -1079593.32171 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 900 Molecules || +INITIALIZATION Cycle: 400, 103 Adsorbate Molecules, Total Energy: -3081.28855 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 410, 914 Adsorbate Molecules, Total Energy: -1116052.76489 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 914 Molecules || +INITIALIZATION Cycle: 410, 89 Adsorbate Molecules, Total Energy: -3948.75247 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 89 Molecules || +INITIALIZATION Cycle: 420, 913 Adsorbate Molecules, Total Energy: -1116839.98094 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 913 Molecules || +INITIALIZATION Cycle: 420, 90 Adsorbate Molecules, Total Energy: -4072.80720 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 90 Molecules || +INITIALIZATION Cycle: 430, 910 Adsorbate Molecules, Total Energy: -1118925.99394 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 910 Molecules || +INITIALIZATION Cycle: 430, 93 Adsorbate Molecules, Total Energy: -2976.80121 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 93 Molecules || +INITIALIZATION Cycle: 440, 909 Adsorbate Molecules, Total Energy: -1116325.25732 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 909 Molecules || +INITIALIZATION Cycle: 440, 94 Adsorbate Molecules, Total Energy: -3298.51887 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 94 Molecules || +INITIALIZATION Cycle: 450, 895 Adsorbate Molecules, Total Energy: -1088370.35675 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 895 Molecules || +INITIALIZATION Cycle: 450, 108 Adsorbate Molecules, Total Energy: -3768.13563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +INITIALIZATION Cycle: 460, 901 Adsorbate Molecules, Total Energy: -1104993.50420 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 901 Molecules || +INITIALIZATION Cycle: 460, 102 Adsorbate Molecules, Total Energy: -2502.58639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 470, 893 Adsorbate Molecules, Total Energy: -1085518.76778 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 893 Molecules || +INITIALIZATION Cycle: 470, 110 Adsorbate Molecules, Total Energy: -4660.45439 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +INITIALIZATION Cycle: 480, 906 Adsorbate Molecules, Total Energy: -1102942.36627 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 906 Molecules || +INITIALIZATION Cycle: 480, 97 Adsorbate Molecules, Total Energy: -3723.80610 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 97 Molecules || +INITIALIZATION Cycle: 490, 896 Adsorbate Molecules, Total Energy: -1085986.86758 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 896 Molecules || +INITIALIZATION Cycle: 490, 107 Adsorbate Molecules, Total Energy: -4656.64908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +INITIALIZATION Cycle: 500, 895 Adsorbate Molecules, Total Energy: -1074253.80458 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 895 Molecules || +INITIALIZATION Cycle: 500, 108 Adsorbate Molecules, Total Energy: -2444.59756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +INITIALIZATION Cycle: 510, 884 Adsorbate Molecules, Total Energy: -1049029.24714 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 510, 119 Adsorbate Molecules, Total Energy: -3621.16711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 520, 883 Adsorbate Molecules, Total Energy: -1051937.64481 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 520, 120 Adsorbate Molecules, Total Energy: -5475.58997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 530, 887 Adsorbate Molecules, Total Energy: -1063208.57546 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 530, 116 Adsorbate Molecules, Total Energy: -6676.11047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 540, 897 Adsorbate Molecules, Total Energy: -1095830.40712 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 897 Molecules || +INITIALIZATION Cycle: 540, 106 Adsorbate Molecules, Total Energy: -3975.42130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 550, 898 Adsorbate Molecules, Total Energy: -1112649.85783 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 898 Molecules || +INITIALIZATION Cycle: 550, 105 Adsorbate Molecules, Total Energy: -5257.54799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +INITIALIZATION Cycle: 560, 908 Adsorbate Molecules, Total Energy: -1134007.35990 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 908 Molecules || +INITIALIZATION Cycle: 560, 95 Adsorbate Molecules, Total Energy: -4219.51663 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 95 Molecules || +INITIALIZATION Cycle: 570, 907 Adsorbate Molecules, Total Energy: -1128397.10411 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 907 Molecules || +INITIALIZATION Cycle: 570, 96 Adsorbate Molecules, Total Energy: -4023.50109 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 96 Molecules || +INITIALIZATION Cycle: 580, 897 Adsorbate Molecules, Total Energy: -1106726.63927 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 897 Molecules || +INITIALIZATION Cycle: 580, 106 Adsorbate Molecules, Total Energy: -6596.20358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 590, 904 Adsorbate Molecules, Total Energy: -1106371.18190 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 904 Molecules || +INITIALIZATION Cycle: 590, 99 Adsorbate Molecules, Total Energy: -5060.94215 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 600, 898 Adsorbate Molecules, Total Energy: -1102785.76770 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 898 Molecules || +INITIALIZATION Cycle: 600, 105 Adsorbate Molecules, Total Energy: -3198.33896 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +INITIALIZATION Cycle: 610, 888 Adsorbate Molecules, Total Energy: -1098816.21990 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 610, 115 Adsorbate Molecules, Total Energy: -5717.14426 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 620, 881 Adsorbate Molecules, Total Energy: -1082912.59824 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 620, 122 Adsorbate Molecules, Total Energy: -6183.72516 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 630, 887 Adsorbate Molecules, Total Energy: -1092366.34816 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 630, 116 Adsorbate Molecules, Total Energy: -6244.29669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 640, 888 Adsorbate Molecules, Total Energy: -1099276.48736 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 640, 115 Adsorbate Molecules, Total Energy: -5673.20251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 650, 882 Adsorbate Molecules, Total Energy: -1089136.91156 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 650, 121 Adsorbate Molecules, Total Energy: -7804.01695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 660, 882 Adsorbate Molecules, Total Energy: -1091842.71747 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 660, 121 Adsorbate Molecules, Total Energy: -4654.04957 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 670, 888 Adsorbate Molecules, Total Energy: -1103395.67562 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 670, 115 Adsorbate Molecules, Total Energy: -4080.50505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 680, 877 Adsorbate Molecules, Total Energy: -1085098.33152 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 680, 126 Adsorbate Molecules, Total Energy: -5867.62445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 690, 891 Adsorbate Molecules, Total Energy: -1101870.37300 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 690, 112 Adsorbate Molecules, Total Energy: -3307.26628 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 700, 901 Adsorbate Molecules, Total Energy: -1121558.46179 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 901 Molecules || +INITIALIZATION Cycle: 700, 102 Adsorbate Molecules, Total Energy: -2426.20712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +INITIALIZATION Cycle: 710, 890 Adsorbate Molecules, Total Energy: -1111998.77575 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 710, 113 Adsorbate Molecules, Total Energy: -5788.87862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 720, 893 Adsorbate Molecules, Total Energy: -1121215.07749 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 893 Molecules || +INITIALIZATION Cycle: 720, 110 Adsorbate Molecules, Total Energy: -4677.13402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +INITIALIZATION Cycle: 730, 888 Adsorbate Molecules, Total Energy: -1111498.93501 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 730, 115 Adsorbate Molecules, Total Energy: -4411.86163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 740, 877 Adsorbate Molecules, Total Energy: -1091255.39044 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 740, 126 Adsorbate Molecules, Total Energy: -5147.20540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 750, 864 Adsorbate Molecules, Total Energy: -1058355.13193 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 750, 139 Adsorbate Molecules, Total Energy: -6166.11525 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 760, 870 Adsorbate Molecules, Total Energy: -1074816.83261 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 760, 133 Adsorbate Molecules, Total Energy: -7507.48187 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 770, 878 Adsorbate Molecules, Total Energy: -1090648.29019 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 770, 125 Adsorbate Molecules, Total Energy: -5710.37687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 780, 873 Adsorbate Molecules, Total Energy: -1093672.79536 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 780, 130 Adsorbate Molecules, Total Energy: -5474.14077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 790, 883 Adsorbate Molecules, Total Energy: -1112913.92413 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 790, 120 Adsorbate Molecules, Total Energy: -6053.91909 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 800, 889 Adsorbate Molecules, Total Energy: -1122886.33622 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 800, 114 Adsorbate Molecules, Total Energy: -4275.92994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 810, 875 Adsorbate Molecules, Total Energy: -1094940.34360 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 810, 128 Adsorbate Molecules, Total Energy: -6575.45675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 820, 863 Adsorbate Molecules, Total Energy: -1073414.57682 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 820, 140 Adsorbate Molecules, Total Energy: -7439.26428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 830, 874 Adsorbate Molecules, Total Energy: -1106261.64314 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 830, 129 Adsorbate Molecules, Total Energy: -7000.25337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 840, 866 Adsorbate Molecules, Total Energy: -1095807.84132 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 840, 137 Adsorbate Molecules, Total Energy: -8471.74841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 850, 880 Adsorbate Molecules, Total Energy: -1121892.11539 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 850, 123 Adsorbate Molecules, Total Energy: -3790.34764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 860, 898 Adsorbate Molecules, Total Energy: -1148290.21079 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 898 Molecules || +INITIALIZATION Cycle: 860, 105 Adsorbate Molecules, Total Energy: -4087.16804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +INITIALIZATION Cycle: 870, 890 Adsorbate Molecules, Total Energy: -1141060.78486 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 870, 113 Adsorbate Molecules, Total Energy: -4459.46789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 880, 904 Adsorbate Molecules, Total Energy: -1167234.89414 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 904 Molecules || +INITIALIZATION Cycle: 880, 99 Adsorbate Molecules, Total Energy: -3910.32554 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 99 Molecules || +INITIALIZATION Cycle: 890, 895 Adsorbate Molecules, Total Energy: -1145555.86858 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 895 Molecules || +INITIALIZATION Cycle: 890, 108 Adsorbate Molecules, Total Energy: -3348.25331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +INITIALIZATION Cycle: 900, 900 Adsorbate Molecules, Total Energy: -1166043.50845 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 900 Molecules || +INITIALIZATION Cycle: 900, 103 Adsorbate Molecules, Total Energy: -3219.61670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +INITIALIZATION Cycle: 910, 896 Adsorbate Molecules, Total Energy: -1152851.79467 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 896 Molecules || +INITIALIZATION Cycle: 910, 107 Adsorbate Molecules, Total Energy: -4545.85640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +INITIALIZATION Cycle: 920, 886 Adsorbate Molecules, Total Energy: -1128852.94581 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 920, 117 Adsorbate Molecules, Total Energy: -6186.87541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 930, 876 Adsorbate Molecules, Total Energy: -1121860.61427 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 930, 127 Adsorbate Molecules, Total Energy: -4938.85795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 940, 887 Adsorbate Molecules, Total Energy: -1151599.15835 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 940, 116 Adsorbate Molecules, Total Energy: -4397.57847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 950, 877 Adsorbate Molecules, Total Energy: -1125537.29394 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 950, 126 Adsorbate Molecules, Total Energy: -6121.63430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 960, 881 Adsorbate Molecules, Total Energy: -1133481.03033 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 960, 122 Adsorbate Molecules, Total Energy: -5987.83743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 970, 877 Adsorbate Molecules, Total Energy: -1122285.12838 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 970, 126 Adsorbate Molecules, Total Energy: -4870.92459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 980, 877 Adsorbate Molecules, Total Energy: -1128240.54048 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 980, 126 Adsorbate Molecules, Total Energy: -5002.61857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 990, 870 Adsorbate Molecules, Total Energy: -1111745.70401 || Component 0 [Empty-Box.cif], 1 Molecule s || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 990, 133 Adsorbate Molecules, Total Energy: -6903.78579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 1000, 879 Adsorbate Molecules, Total Energy: -1127036.98995 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 1000, 124 Adsorbate Molecules, Total Energy: -7035.19486 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 1010, 875 Adsorbate Molecules, Total Energy: -1122176.90430 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1010, 128 Adsorbate Molecules, Total Energy: -4544.14565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1020, 883 Adsorbate Molecules, Total Energy: -1143673.29251 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 1020, 120 Adsorbate Molecules, Total Energy: -4662.75039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 1030, 876 Adsorbate Molecules, Total Energy: -1132032.31368 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 1030, 127 Adsorbate Molecules, Total Energy: -6090.86042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 1040, 868 Adsorbate Molecules, Total Energy: -1112360.14662 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 1040, 135 Adsorbate Molecules, Total Energy: -5169.02351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 1050, 865 Adsorbate Molecules, Total Energy: -1107155.44418 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 1050, 138 Adsorbate Molecules, Total Energy: -4776.03075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 1060, 879 Adsorbate Molecules, Total Energy: -1132968.91652 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 1060, 124 Adsorbate Molecules, Total Energy: -3685.13276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 1070, 870 Adsorbate Molecules, Total Energy: -1115384.75685 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 1070, 133 Adsorbate Molecules, Total Energy: -5437.67740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 1080, 879 Adsorbate Molecules, Total Energy: -1142204.50890 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 1080, 124 Adsorbate Molecules, Total Energy: -7949.99530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 1090, 876 Adsorbate Molecules, Total Energy: -1133976.84568 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 1090, 127 Adsorbate Molecules, Total Energy: -6669.92848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 1100, 873 Adsorbate Molecules, Total Energy: -1113084.09323 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 1100, 130 Adsorbate Molecules, Total Energy: -4411.80461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 1110, 878 Adsorbate Molecules, Total Energy: -1128272.65944 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 1110, 125 Adsorbate Molecules, Total Energy: -4586.56693 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 1120, 883 Adsorbate Molecules, Total Energy: -1137007.21831 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 1120, 120 Adsorbate Molecules, Total Energy: -6042.10897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 1130, 869 Adsorbate Molecules, Total Energy: -1111158.95972 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 1130, 134 Adsorbate Molecules, Total Energy: -6594.51214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 1140, 875 Adsorbate Molecules, Total Energy: -1115066.62546 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1140, 128 Adsorbate Molecules, Total Energy: -8398.91276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1150, 879 Adsorbate Molecules, Total Energy: -1123301.58717 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 1150, 124 Adsorbate Molecules, Total Energy: -5256.71749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 1160, 881 Adsorbate Molecules, Total Energy: -1143773.55932 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 1160, 122 Adsorbate Molecules, Total Energy: -5798.32857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 1170, 869 Adsorbate Molecules, Total Energy: -1123065.91328 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 1170, 134 Adsorbate Molecules, Total Energy: -6736.07262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 1180, 864 Adsorbate Molecules, Total Energy: -1106385.00631 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 1180, 139 Adsorbate Molecules, Total Energy: -6156.93202 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 1190, 880 Adsorbate Molecules, Total Energy: -1143013.27304 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 1190, 123 Adsorbate Molecules, Total Energy: -7173.02914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 1200, 869 Adsorbate Molecules, Total Energy: -1112021.31438 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 1200, 134 Adsorbate Molecules, Total Energy: -5308.11279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 1210, 882 Adsorbate Molecules, Total Energy: -1140331.57464 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 1210, 121 Adsorbate Molecules, Total Energy: -5342.64938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 1220, 869 Adsorbate Molecules, Total Energy: -1112894.18233 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 1220, 134 Adsorbate Molecules, Total Energy: -6452.94849 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 1230, 871 Adsorbate Molecules, Total Energy: -1116952.89571 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 1230, 132 Adsorbate Molecules, Total Energy: -6608.53965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 1240, 867 Adsorbate Molecules, Total Energy: -1102799.38372 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 1240, 136 Adsorbate Molecules, Total Energy: -6629.80816 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 1250, 859 Adsorbate Molecules, Total Energy: -1083471.68564 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 1250, 144 Adsorbate Molecules, Total Energy: -6636.45910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 1260, 867 Adsorbate Molecules, Total Energy: -1086232.61359 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 1260, 136 Adsorbate Molecules, Total Energy: -8428.05040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 1270, 883 Adsorbate Molecules, Total Energy: -1116201.84686 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 1270, 120 Adsorbate Molecules, Total Energy: -6053.39535 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 1280, 883 Adsorbate Molecules, Total Energy: -1123226.00315 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 1280, 120 Adsorbate Molecules, Total Energy: -4701.56516 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 1290, 879 Adsorbate Molecules, Total Energy: -1120410.93375 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 1290, 124 Adsorbate Molecules, Total Energy: -5825.27856 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 1300, 874 Adsorbate Molecules, Total Energy: -1106864.93926 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 1300, 129 Adsorbate Molecules, Total Energy: -4876.43485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 1310, 874 Adsorbate Molecules, Total Energy: -1110663.06052 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 1310, 129 Adsorbate Molecules, Total Energy: -5449.42668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 1320, 875 Adsorbate Molecules, Total Energy: -1111669.66036 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1320, 128 Adsorbate Molecules, Total Energy: -7272.18788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1330, 874 Adsorbate Molecules, Total Energy: -1104722.83850 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 1330, 129 Adsorbate Molecules, Total Energy: -4368.61206 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 1340, 871 Adsorbate Molecules, Total Energy: -1108532.46311 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 1340, 132 Adsorbate Molecules, Total Energy: -4940.47706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 1350, 882 Adsorbate Molecules, Total Energy: -1125715.64421 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 1350, 121 Adsorbate Molecules, Total Energy: -5863.37699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 1360, 875 Adsorbate Molecules, Total Energy: -1110333.45712 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1360, 128 Adsorbate Molecules, Total Energy: -5285.21385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1370, 882 Adsorbate Molecules, Total Energy: -1125632.35291 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 1370, 121 Adsorbate Molecules, Total Energy: -3935.58220 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 1380, 887 Adsorbate Molecules, Total Energy: -1130542.34784 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 1380, 116 Adsorbate Molecules, Total Energy: -7578.57791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 1390, 881 Adsorbate Molecules, Total Energy: -1119514.51126 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 1390, 122 Adsorbate Molecules, Total Energy: -5490.58246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 1400, 884 Adsorbate Molecules, Total Energy: -1125622.55275 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 1400, 119 Adsorbate Molecules, Total Energy: -7493.25607 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 1410, 874 Adsorbate Molecules, Total Energy: -1108615.38421 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 1410, 129 Adsorbate Molecules, Total Energy: -6749.23351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 1420, 876 Adsorbate Molecules, Total Energy: -1100294.86396 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 1420, 127 Adsorbate Molecules, Total Energy: -8493.34265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 1430, 875 Adsorbate Molecules, Total Energy: -1119370.05789 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1430, 128 Adsorbate Molecules, Total Energy: -6987.82780 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1440, 861 Adsorbate Molecules, Total Energy: -1089455.20501 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 1440, 142 Adsorbate Molecules, Total Energy: -5065.80728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 1450, 870 Adsorbate Molecules, Total Energy: -1107002.00109 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 1450, 133 Adsorbate Molecules, Total Energy: -9082.66473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 1460, 866 Adsorbate Molecules, Total Energy: -1097264.56947 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 1460, 137 Adsorbate Molecules, Total Energy: -6469.05808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 1470, 882 Adsorbate Molecules, Total Energy: -1125743.21815 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 1470, 121 Adsorbate Molecules, Total Energy: -5310.59749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 1480, 876 Adsorbate Molecules, Total Energy: -1119022.34181 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 1480, 127 Adsorbate Molecules, Total Energy: -8021.93372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 1490, 883 Adsorbate Molecules, Total Energy: -1135800.79706 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 1490, 120 Adsorbate Molecules, Total Energy: -4765.08956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 1500, 885 Adsorbate Molecules, Total Energy: -1126936.68656 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 1500, 118 Adsorbate Molecules, Total Energy: -5005.84750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 1510, 891 Adsorbate Molecules, Total Energy: -1140511.05153 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 1510, 112 Adsorbate Molecules, Total Energy: -6195.34644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 1520, 881 Adsorbate Molecules, Total Energy: -1128248.09340 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 1520, 122 Adsorbate Molecules, Total Energy: -4934.11278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 1530, 877 Adsorbate Molecules, Total Energy: -1117934.10299 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 1530, 126 Adsorbate Molecules, Total Energy: -7474.94754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 1540, 875 Adsorbate Molecules, Total Energy: -1128194.94106 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1540, 128 Adsorbate Molecules, Total Energy: -8178.26391 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1550, 872 Adsorbate Molecules, Total Energy: -1118155.92372 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 1550, 131 Adsorbate Molecules, Total Energy: -6435.14846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 1560, 877 Adsorbate Molecules, Total Energy: -1128930.95306 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 1560, 126 Adsorbate Molecules, Total Energy: -3750.97659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 1570, 869 Adsorbate Molecules, Total Energy: -1115294.46082 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 1570, 134 Adsorbate Molecules, Total Energy: -7293.73251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 1580, 861 Adsorbate Molecules, Total Energy: -1093502.23344 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 1580, 142 Adsorbate Molecules, Total Energy: -7900.14713 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 1590, 863 Adsorbate Molecules, Total Energy: -1113245.59475 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 1590, 140 Adsorbate Molecules, Total Energy: -7045.94772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 1600, 868 Adsorbate Molecules, Total Energy: -1119048.41890 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 1600, 135 Adsorbate Molecules, Total Energy: -5749.21908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 1610, 858 Adsorbate Molecules, Total Energy: -1099956.69876 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 1610, 145 Adsorbate Molecules, Total Energy: -7398.20554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 1620, 861 Adsorbate Molecules, Total Energy: -1093828.61778 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 1620, 142 Adsorbate Molecules, Total Energy: -5708.82357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 1630, 862 Adsorbate Molecules, Total Energy: -1092483.20169 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 1630, 141 Adsorbate Molecules, Total Energy: -8389.21007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 1640, 863 Adsorbate Molecules, Total Energy: -1096471.11134 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 1640, 140 Adsorbate Molecules, Total Energy: -7722.09581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 1650, 874 Adsorbate Molecules, Total Energy: -1113489.30564 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 1650, 129 Adsorbate Molecules, Total Energy: -7023.77723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 1660, 865 Adsorbate Molecules, Total Energy: -1092088.52416 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 1660, 138 Adsorbate Molecules, Total Energy: -6350.85770 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 1670, 863 Adsorbate Molecules, Total Energy: -1080486.96510 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 1670, 140 Adsorbate Molecules, Total Energy: -10889.51408 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 1680, 868 Adsorbate Molecules, Total Energy: -1092458.11707 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 1680, 135 Adsorbate Molecules, Total Energy: -8928.49829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 1690, 861 Adsorbate Molecules, Total Energy: -1073732.45280 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 1690, 142 Adsorbate Molecules, Total Energy: -8461.70194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 1700, 871 Adsorbate Molecules, Total Energy: -1110981.78884 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 1700, 132 Adsorbate Molecules, Total Energy: -5217.11625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 1710, 870 Adsorbate Molecules, Total Energy: -1104924.81357 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 1710, 133 Adsorbate Molecules, Total Energy: -7334.29180 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 1720, 873 Adsorbate Molecules, Total Energy: -1116583.12236 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 1720, 130 Adsorbate Molecules, Total Energy: -5859.91952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 1730, 878 Adsorbate Molecules, Total Energy: -1122915.10012 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 1730, 125 Adsorbate Molecules, Total Energy: -6971.46357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 1740, 884 Adsorbate Molecules, Total Energy: -1136665.44703 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 1740, 119 Adsorbate Molecules, Total Energy: -5430.80444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 1750, 869 Adsorbate Molecules, Total Energy: -1101534.30222 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 1750, 134 Adsorbate Molecules, Total Energy: -9275.15417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 1760, 872 Adsorbate Molecules, Total Energy: -1111727.57267 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 1760, 131 Adsorbate Molecules, Total Energy: -8565.03697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 1770, 867 Adsorbate Molecules, Total Energy: -1104126.89962 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 1770, 136 Adsorbate Molecules, Total Energy: -6857.29547 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 1780, 863 Adsorbate Molecules, Total Energy: -1094029.13023 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 1780, 140 Adsorbate Molecules, Total Energy: -8063.81765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 1790, 875 Adsorbate Molecules, Total Energy: -1116157.56638 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1790, 128 Adsorbate Molecules, Total Energy: -5378.74756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1800, 876 Adsorbate Molecules, Total Energy: -1117950.58290 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 1800, 127 Adsorbate Molecules, Total Energy: -7698.75614 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 1810, 885 Adsorbate Molecules, Total Energy: -1136129.80010 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 1810, 118 Adsorbate Molecules, Total Energy: -4602.16154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 1820, 874 Adsorbate Molecules, Total Energy: -1122882.06765 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 1820, 129 Adsorbate Molecules, Total Energy: -6209.46364 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 1830, 875 Adsorbate Molecules, Total Energy: -1118712.05968 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1830, 128 Adsorbate Molecules, Total Energy: -8042.22239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1840, 883 Adsorbate Molecules, Total Energy: -1130715.01357 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 1840, 120 Adsorbate Molecules, Total Energy: -6365.74177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 1850, 875 Adsorbate Molecules, Total Energy: -1111381.10781 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1850, 128 Adsorbate Molecules, Total Energy: -6081.32878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1860, 872 Adsorbate Molecules, Total Energy: -1114765.13654 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 1860, 131 Adsorbate Molecules, Total Energy: -6959.45140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 1870, 879 Adsorbate Molecules, Total Energy: -1137151.30169 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 1870, 124 Adsorbate Molecules, Total Energy: -6741.59672 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 1880, 883 Adsorbate Molecules, Total Energy: -1145546.97103 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 1880, 120 Adsorbate Molecules, Total Energy: -3456.33666 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 1890, 886 Adsorbate Molecules, Total Energy: -1153878.42207 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 1890, 117 Adsorbate Molecules, Total Energy: -4569.07708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 1900, 886 Adsorbate Molecules, Total Energy: -1163888.38431 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 1900, 117 Adsorbate Molecules, Total Energy: -3186.99272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 1910, 879 Adsorbate Molecules, Total Energy: -1149966.22382 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 1910, 124 Adsorbate Molecules, Total Energy: -6265.69754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 1920, 872 Adsorbate Molecules, Total Energy: -1133761.92903 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 1920, 131 Adsorbate Molecules, Total Energy: -4464.62250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 1930, 879 Adsorbate Molecules, Total Energy: -1146579.81884 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 1930, 124 Adsorbate Molecules, Total Energy: -7009.40995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 1940, 875 Adsorbate Molecules, Total Energy: -1138896.20115 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 1940, 128 Adsorbate Molecules, Total Energy: -5419.67837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 1950, 879 Adsorbate Molecules, Total Energy: -1141284.07890 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 1950, 124 Adsorbate Molecules, Total Energy: -3916.52430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 1960, 866 Adsorbate Molecules, Total Energy: -1115511.59226 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 1960, 137 Adsorbate Molecules, Total Energy: -6643.13483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 1970, 873 Adsorbate Molecules, Total Energy: -1130195.26381 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 1970, 130 Adsorbate Molecules, Total Energy: -9509.97910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 1980, 866 Adsorbate Molecules, Total Energy: -1123511.95280 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 1980, 137 Adsorbate Molecules, Total Energy: -5588.18492 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 1990, 861 Adsorbate Molecules, Total Energy: -1121965.03700 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 1990, 142 Adsorbate Molecules, Total Energy: -4298.26959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 2000, 860 Adsorbate Molecules, Total Energy: -1115701.69493 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 2000, 143 Adsorbate Molecules, Total Energy: -6323.38841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 2010, 858 Adsorbate Molecules, Total Energy: -1105467.50926 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 2010, 145 Adsorbate Molecules, Total Energy: -7775.46644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 2020, 865 Adsorbate Molecules, Total Energy: -1116938.47720 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 2020, 138 Adsorbate Molecules, Total Energy: -6936.20028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 2030, 863 Adsorbate Molecules, Total Energy: -1118153.50593 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 2030, 140 Adsorbate Molecules, Total Energy: -7334.66438 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 2040, 856 Adsorbate Molecules, Total Energy: -1106949.59247 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 2040, 147 Adsorbate Molecules, Total Energy: -9660.34836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 2050, 857 Adsorbate Molecules, Total Energy: -1106488.63773 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 2050, 146 Adsorbate Molecules, Total Energy: -10202.70350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 2060, 865 Adsorbate Molecules, Total Energy: -1126935.89897 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 2060, 138 Adsorbate Molecules, Total Energy: -5658.38296 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 2070, 860 Adsorbate Molecules, Total Energy: -1113004.20409 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 2070, 143 Adsorbate Molecules, Total Energy: -5433.91201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 2080, 864 Adsorbate Molecules, Total Energy: -1116456.05387 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 2080, 139 Adsorbate Molecules, Total Energy: -4900.53166 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 2090, 863 Adsorbate Molecules, Total Energy: -1102101.70840 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 2090, 140 Adsorbate Molecules, Total Energy: -5857.68704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 2100, 874 Adsorbate Molecules, Total Energy: -1116565.66052 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 2100, 129 Adsorbate Molecules, Total Energy: -5581.68245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 2110, 857 Adsorbate Molecules, Total Energy: -1083160.40927 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 2110, 146 Adsorbate Molecules, Total Energy: -7363.22982 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 2120, 851 Adsorbate Molecules, Total Energy: -1074408.22193 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 2120, 152 Adsorbate Molecules, Total Energy: -7338.03362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 2130, 848 Adsorbate Molecules, Total Energy: -1068211.04932 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 2130, 155 Adsorbate Molecules, Total Energy: -9186.23637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 2140, 856 Adsorbate Molecules, Total Energy: -1082831.21511 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 2140, 147 Adsorbate Molecules, Total Energy: -8912.04465 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 2150, 853 Adsorbate Molecules, Total Energy: -1074450.75035 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 2150, 150 Adsorbate Molecules, Total Energy: -8475.64038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 2160, 854 Adsorbate Molecules, Total Energy: -1069976.26678 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 2160, 149 Adsorbate Molecules, Total Energy: -6726.17933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 2170, 857 Adsorbate Molecules, Total Energy: -1076008.92021 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 2170, 146 Adsorbate Molecules, Total Energy: -7171.86707 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 2180, 871 Adsorbate Molecules, Total Energy: -1107880.29245 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 2180, 132 Adsorbate Molecules, Total Energy: -8164.48048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 2190, 872 Adsorbate Molecules, Total Energy: -1114777.33294 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 2190, 131 Adsorbate Molecules, Total Energy: -5663.27708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 2200, 865 Adsorbate Molecules, Total Energy: -1097776.93552 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 2200, 138 Adsorbate Molecules, Total Energy: -7090.52821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 2210, 878 Adsorbate Molecules, Total Energy: -1140201.08742 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 2210, 125 Adsorbate Molecules, Total Energy: -5663.39275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 2220, 874 Adsorbate Molecules, Total Energy: -1129904.53202 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 2220, 129 Adsorbate Molecules, Total Energy: -8436.72476 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 2230, 874 Adsorbate Molecules, Total Energy: -1133267.00314 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 2230, 129 Adsorbate Molecules, Total Energy: -6674.05832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 2240, 876 Adsorbate Molecules, Total Energy: -1140515.23484 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 2240, 127 Adsorbate Molecules, Total Energy: -8245.52677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 2250, 860 Adsorbate Molecules, Total Energy: -1118974.58996 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 2250, 143 Adsorbate Molecules, Total Energy: -7766.89310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 2260, 864 Adsorbate Molecules, Total Energy: -1122933.39486 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 2260, 139 Adsorbate Molecules, Total Energy: -7986.91681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 2270, 866 Adsorbate Molecules, Total Energy: -1120917.98576 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 2270, 137 Adsorbate Molecules, Total Energy: -9398.10969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 2280, 867 Adsorbate Molecules, Total Energy: -1124961.30685 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 2280, 136 Adsorbate Molecules, Total Energy: -6803.33474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 2290, 857 Adsorbate Molecules, Total Energy: -1104330.48144 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 2290, 146 Adsorbate Molecules, Total Energy: -9986.50869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 2300, 862 Adsorbate Molecules, Total Energy: -1112396.20539 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 2300, 141 Adsorbate Molecules, Total Energy: -10653.17397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 2310, 866 Adsorbate Molecules, Total Energy: -1127041.43496 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 2310, 137 Adsorbate Molecules, Total Energy: -5756.68284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 2320, 860 Adsorbate Molecules, Total Energy: -1107376.21914 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 2320, 143 Adsorbate Molecules, Total Energy: -7553.99870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 2330, 855 Adsorbate Molecules, Total Energy: -1098226.73533 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 2330, 148 Adsorbate Molecules, Total Energy: -11011.50868 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 2340, 854 Adsorbate Molecules, Total Energy: -1096371.91945 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 2340, 149 Adsorbate Molecules, Total Energy: -9010.23350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 2350, 864 Adsorbate Molecules, Total Energy: -1116664.83961 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 2350, 139 Adsorbate Molecules, Total Energy: -6440.22182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 2360, 853 Adsorbate Molecules, Total Energy: -1098648.28813 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 2360, 150 Adsorbate Molecules, Total Energy: -8239.71173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 2370, 863 Adsorbate Molecules, Total Energy: -1115862.66671 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 2370, 140 Adsorbate Molecules, Total Energy: -8809.37551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 2380, 854 Adsorbate Molecules, Total Energy: -1101816.88548 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 2380, 149 Adsorbate Molecules, Total Energy: -8899.77445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 2390, 857 Adsorbate Molecules, Total Energy: -1100112.02662 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 2390, 146 Adsorbate Molecules, Total Energy: -7428.08110 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 2400, 853 Adsorbate Molecules, Total Energy: -1087827.01439 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 2400, 150 Adsorbate Molecules, Total Energy: -9388.03955 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 2410, 846 Adsorbate Molecules, Total Energy: -1078011.18938 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 2410, 157 Adsorbate Molecules, Total Energy: -8079.94975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 2420, 851 Adsorbate Molecules, Total Energy: -1096824.61434 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 2420, 152 Adsorbate Molecules, Total Energy: -8586.01685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 2430, 850 Adsorbate Molecules, Total Energy: -1107802.17209 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 2430, 153 Adsorbate Molecules, Total Energy: -7493.37384 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +INITIALIZATION Cycle: 2440, 860 Adsorbate Molecules, Total Energy: -1116364.82430 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 2440, 143 Adsorbate Molecules, Total Energy: -6375.98265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 2450, 864 Adsorbate Molecules, Total Energy: -1123472.80968 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 2450, 139 Adsorbate Molecules, Total Energy: -6183.04803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 2460, 854 Adsorbate Molecules, Total Energy: -1099218.29487 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 2460, 149 Adsorbate Molecules, Total Energy: -8029.50238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 2470, 863 Adsorbate Molecules, Total Energy: -1113804.78789 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 2470, 140 Adsorbate Molecules, Total Energy: -6456.59455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 2480, 862 Adsorbate Molecules, Total Energy: -1112277.83413 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 2480, 141 Adsorbate Molecules, Total Energy: -6889.53816 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 2490, 864 Adsorbate Molecules, Total Energy: -1124291.20910 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 2490, 139 Adsorbate Molecules, Total Energy: -6069.86810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 2500, 852 Adsorbate Molecules, Total Energy: -1103477.52601 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 2500, 151 Adsorbate Molecules, Total Energy: -7795.74330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 2510, 865 Adsorbate Molecules, Total Energy: -1134856.54015 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 2510, 138 Adsorbate Molecules, Total Energy: -7555.51076 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 2520, 860 Adsorbate Molecules, Total Energy: -1131439.79621 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 2520, 143 Adsorbate Molecules, Total Energy: -7911.48488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 2530, 865 Adsorbate Molecules, Total Energy: -1138379.83823 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 2530, 138 Adsorbate Molecules, Total Energy: -6757.98613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 2540, 863 Adsorbate Molecules, Total Energy: -1124107.70039 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 2540, 140 Adsorbate Molecules, Total Energy: -6824.35971 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 2550, 862 Adsorbate Molecules, Total Energy: -1117372.26757 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 2550, 141 Adsorbate Molecules, Total Energy: -8871.48637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 2560, 871 Adsorbate Molecules, Total Energy: -1141299.06218 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 2560, 132 Adsorbate Molecules, Total Energy: -6285.44263 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 2570, 874 Adsorbate Molecules, Total Energy: -1146644.68564 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 2570, 129 Adsorbate Molecules, Total Energy: -6500.90635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 2580, 862 Adsorbate Molecules, Total Energy: -1124880.73338 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 2580, 141 Adsorbate Molecules, Total Energy: -8892.62940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 2590, 865 Adsorbate Molecules, Total Energy: -1130627.81882 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 2590, 138 Adsorbate Molecules, Total Energy: -5036.16454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 2600, 878 Adsorbate Molecules, Total Energy: -1164035.19916 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 2600, 125 Adsorbate Molecules, Total Energy: -5353.48454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 2610, 878 Adsorbate Molecules, Total Energy: -1157631.61421 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 2610, 125 Adsorbate Molecules, Total Energy: -4016.48340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 2620, 871 Adsorbate Molecules, Total Energy: -1141623.88063 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 2620, 132 Adsorbate Molecules, Total Energy: -5926.75989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 2630, 866 Adsorbate Molecules, Total Energy: -1134037.23374 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 2630, 137 Adsorbate Molecules, Total Energy: -6082.07373 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 2640, 864 Adsorbate Molecules, Total Energy: -1137403.86859 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 2640, 139 Adsorbate Molecules, Total Energy: -7897.52626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 2650, 865 Adsorbate Molecules, Total Energy: -1131443.38424 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 2650, 138 Adsorbate Molecules, Total Energy: -5252.68569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 2660, 865 Adsorbate Molecules, Total Energy: -1130171.53825 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 2660, 138 Adsorbate Molecules, Total Energy: -5431.07824 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 2670, 861 Adsorbate Molecules, Total Energy: -1123689.19089 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 2670, 142 Adsorbate Molecules, Total Energy: -8264.75112 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 2680, 863 Adsorbate Molecules, Total Energy: -1124185.75584 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 2680, 140 Adsorbate Molecules, Total Energy: -8133.86078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 2690, 870 Adsorbate Molecules, Total Energy: -1141326.70448 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 2690, 133 Adsorbate Molecules, Total Energy: -6027.66057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 2700, 866 Adsorbate Molecules, Total Energy: -1133725.88336 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 2700, 137 Adsorbate Molecules, Total Energy: -7433.46723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 2710, 869 Adsorbate Molecules, Total Energy: -1146751.77696 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 2710, 134 Adsorbate Molecules, Total Energy: -7035.15450 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 2720, 880 Adsorbate Molecules, Total Energy: -1174786.95467 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 2720, 123 Adsorbate Molecules, Total Energy: -4920.02851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 2730, 885 Adsorbate Molecules, Total Energy: -1180810.31445 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 2730, 118 Adsorbate Molecules, Total Energy: -4296.96705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 2740, 867 Adsorbate Molecules, Total Energy: -1153799.88771 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 2740, 136 Adsorbate Molecules, Total Energy: -7068.52621 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 2750, 868 Adsorbate Molecules, Total Energy: -1153900.20596 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 2750, 135 Adsorbate Molecules, Total Energy: -9540.44668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 2760, 869 Adsorbate Molecules, Total Energy: -1160520.04771 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 2760, 134 Adsorbate Molecules, Total Energy: -4627.72780 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 2770, 865 Adsorbate Molecules, Total Energy: -1141885.19849 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 2770, 138 Adsorbate Molecules, Total Energy: -5174.93743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 2780, 858 Adsorbate Molecules, Total Energy: -1132939.75388 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 2780, 145 Adsorbate Molecules, Total Energy: -9094.35941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 2790, 859 Adsorbate Molecules, Total Energy: -1130800.50921 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 2790, 144 Adsorbate Molecules, Total Energy: -6546.64414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 2800, 857 Adsorbate Molecules, Total Energy: -1129243.63326 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 2800, 146 Adsorbate Molecules, Total Energy: -8634.20880 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 2810, 851 Adsorbate Molecules, Total Energy: -1106449.28094 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 2810, 152 Adsorbate Molecules, Total Energy: -7324.09936 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 2820, 849 Adsorbate Molecules, Total Energy: -1110661.29167 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 2820, 154 Adsorbate Molecules, Total Energy: -8025.60713 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 2830, 843 Adsorbate Molecules, Total Energy: -1094710.82845 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 2830, 160 Adsorbate Molecules, Total Energy: -10226.77284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 2840, 857 Adsorbate Molecules, Total Energy: -1122404.66307 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 2840, 146 Adsorbate Molecules, Total Energy: -9614.94826 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 2850, 855 Adsorbate Molecules, Total Energy: -1131413.57791 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 2850, 148 Adsorbate Molecules, Total Energy: -8488.53981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 2860, 845 Adsorbate Molecules, Total Energy: -1102292.36152 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 2860, 158 Adsorbate Molecules, Total Energy: -9702.34739 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 2870, 848 Adsorbate Molecules, Total Energy: -1115175.75135 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 2870, 155 Adsorbate Molecules, Total Energy: -11201.38056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 2880, 848 Adsorbate Molecules, Total Energy: -1109530.20878 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 2880, 155 Adsorbate Molecules, Total Energy: -10476.33950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 2890, 849 Adsorbate Molecules, Total Energy: -1112650.71955 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 2890, 154 Adsorbate Molecules, Total Energy: -8747.51297 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 2900, 848 Adsorbate Molecules, Total Energy: -1112281.68078 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 2900, 155 Adsorbate Molecules, Total Energy: -7110.95963 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 2910, 845 Adsorbate Molecules, Total Energy: -1101223.85951 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 2910, 158 Adsorbate Molecules, Total Energy: -8061.42232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +INITIALIZATION Cycle: 2920, 849 Adsorbate Molecules, Total Energy: -1109291.26848 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 2920, 154 Adsorbate Molecules, Total Energy: -6583.99079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 2930, 851 Adsorbate Molecules, Total Energy: -1114943.58283 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 2930, 152 Adsorbate Molecules, Total Energy: -8547.26489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 2940, 852 Adsorbate Molecules, Total Energy: -1117082.84528 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 2940, 151 Adsorbate Molecules, Total Energy: -10562.15794 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 2950, 852 Adsorbate Molecules, Total Energy: -1113427.15571 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 2950, 151 Adsorbate Molecules, Total Energy: -9496.16720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 2960, 866 Adsorbate Molecules, Total Energy: -1148502.99047 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 2960, 137 Adsorbate Molecules, Total Energy: -5980.36763 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 2970, 858 Adsorbate Molecules, Total Energy: -1127237.98360 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 2970, 145 Adsorbate Molecules, Total Energy: -6900.22699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 2980, 855 Adsorbate Molecules, Total Energy: -1121442.46033 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 2980, 148 Adsorbate Molecules, Total Energy: -6131.86244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 2990, 850 Adsorbate Molecules, Total Energy: -1100588.41088 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 850 Molecules || +INITIALIZATION Cycle: 2990, 153 Adsorbate Molecules, Total Energy: -7606.95765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +INITIALIZATION Cycle: 3000, 847 Adsorbate Molecules, Total Energy: -1102096.03101 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 3000, 156 Adsorbate Molecules, Total Energy: -10536.95337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 3010, 858 Adsorbate Molecules, Total Energy: -1124285.93345 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 3010, 145 Adsorbate Molecules, Total Energy: -7077.96390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 3020, 861 Adsorbate Molecules, Total Energy: -1136315.01913 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 3020, 142 Adsorbate Molecules, Total Energy: -6524.46329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 3030, 858 Adsorbate Molecules, Total Energy: -1141935.28931 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 3030, 145 Adsorbate Molecules, Total Energy: -7850.68825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 3040, 862 Adsorbate Molecules, Total Energy: -1146688.59304 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 3040, 141 Adsorbate Molecules, Total Energy: -6252.67681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 3050, 865 Adsorbate Molecules, Total Energy: -1148948.40937 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 3050, 138 Adsorbate Molecules, Total Energy: -7741.05839 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 3060, 861 Adsorbate Molecules, Total Energy: -1133157.79024 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 3060, 142 Adsorbate Molecules, Total Energy: -9667.14981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 3070, 862 Adsorbate Molecules, Total Energy: -1148354.18649 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 3070, 141 Adsorbate Molecules, Total Energy: -8116.94740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 3080, 865 Adsorbate Molecules, Total Energy: -1153021.88510 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 3080, 138 Adsorbate Molecules, Total Energy: -8004.05645 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 3090, 866 Adsorbate Molecules, Total Energy: -1149347.14781 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 3090, 137 Adsorbate Molecules, Total Energy: -8415.95030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 3100, 870 Adsorbate Molecules, Total Energy: -1156003.34547 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 3100, 133 Adsorbate Molecules, Total Energy: -9572.43108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 3110, 866 Adsorbate Molecules, Total Energy: -1150511.52930 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 3110, 137 Adsorbate Molecules, Total Energy: -5267.24440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 3120, 867 Adsorbate Molecules, Total Energy: -1147346.37690 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 3120, 136 Adsorbate Molecules, Total Energy: -5401.80510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 3130, 867 Adsorbate Molecules, Total Energy: -1150108.84043 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 3130, 136 Adsorbate Molecules, Total Energy: -7135.48915 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 3140, 864 Adsorbate Molecules, Total Energy: -1139179.46611 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 3140, 139 Adsorbate Molecules, Total Energy: -5809.03268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 3150, 859 Adsorbate Molecules, Total Energy: -1138288.35257 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 3150, 144 Adsorbate Molecules, Total Energy: -7575.84152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 3160, 859 Adsorbate Molecules, Total Energy: -1139498.29104 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 3160, 144 Adsorbate Molecules, Total Energy: -10494.35333 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 3170, 857 Adsorbate Molecules, Total Energy: -1130774.03240 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 3170, 146 Adsorbate Molecules, Total Energy: -10567.48875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 3180, 855 Adsorbate Molecules, Total Energy: -1126524.54274 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 3180, 148 Adsorbate Molecules, Total Energy: -6232.09829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 3190, 852 Adsorbate Molecules, Total Energy: -1120833.53290 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 3190, 151 Adsorbate Molecules, Total Energy: -7887.43379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 3200, 855 Adsorbate Molecules, Total Energy: -1129495.92904 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 3200, 148 Adsorbate Molecules, Total Energy: -8122.70157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 3210, 856 Adsorbate Molecules, Total Energy: -1126460.91943 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 3210, 147 Adsorbate Molecules, Total Energy: -7557.51454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 3220, 863 Adsorbate Molecules, Total Energy: -1124959.52527 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 3220, 140 Adsorbate Molecules, Total Energy: -6819.17165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 3230, 852 Adsorbate Molecules, Total Energy: -1108007.62617 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 3230, 151 Adsorbate Molecules, Total Energy: -9100.94842 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 3240, 858 Adsorbate Molecules, Total Energy: -1117087.24839 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 3240, 145 Adsorbate Molecules, Total Energy: -6306.44818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 3250, 847 Adsorbate Molecules, Total Energy: -1101016.53079 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 3250, 156 Adsorbate Molecules, Total Energy: -8654.22556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 3260, 847 Adsorbate Molecules, Total Energy: -1102762.75188 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 3260, 156 Adsorbate Molecules, Total Energy: -11966.59063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 3270, 855 Adsorbate Molecules, Total Energy: -1124474.36327 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 3270, 148 Adsorbate Molecules, Total Energy: -9517.09120 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 3280, 856 Adsorbate Molecules, Total Energy: -1129619.75336 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 3280, 147 Adsorbate Molecules, Total Energy: -7897.21759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 3290, 854 Adsorbate Molecules, Total Energy: -1127223.91931 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 3290, 149 Adsorbate Molecules, Total Energy: -8572.42229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +INITIALIZATION Cycle: 3300, 843 Adsorbate Molecules, Total Energy: -1103938.29128 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 3300, 160 Adsorbate Molecules, Total Energy: -9050.59253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 3310, 844 Adsorbate Molecules, Total Energy: -1112079.35997 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 3310, 159 Adsorbate Molecules, Total Energy: -8503.78270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 3320, 839 Adsorbate Molecules, Total Energy: -1099768.77892 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 3320, 164 Adsorbate Molecules, Total Energy: -11809.40821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 3330, 848 Adsorbate Molecules, Total Energy: -1114486.78253 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 3330, 155 Adsorbate Molecules, Total Energy: -10258.57361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 3340, 841 Adsorbate Molecules, Total Energy: -1096274.52525 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 3340, 162 Adsorbate Molecules, Total Energy: -7962.65487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 3350, 849 Adsorbate Molecules, Total Energy: -1110329.30135 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 3350, 154 Adsorbate Molecules, Total Energy: -7403.59443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 3360, 852 Adsorbate Molecules, Total Energy: -1115622.18556 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 3360, 151 Adsorbate Molecules, Total Energy: -8022.08544 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 3370, 851 Adsorbate Molecules, Total Energy: -1111541.96760 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 3370, 152 Adsorbate Molecules, Total Energy: -10799.20901 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 3380, 855 Adsorbate Molecules, Total Energy: -1124350.01583 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 3380, 148 Adsorbate Molecules, Total Energy: -8878.53907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 3390, 856 Adsorbate Molecules, Total Energy: -1129122.04913 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 3390, 147 Adsorbate Molecules, Total Energy: -9033.90708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 3400, 862 Adsorbate Molecules, Total Energy: -1129544.26856 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 3400, 141 Adsorbate Molecules, Total Energy: -8102.50068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 3410, 853 Adsorbate Molecules, Total Energy: -1111134.06099 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 3410, 150 Adsorbate Molecules, Total Energy: -6613.82160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 3420, 865 Adsorbate Molecules, Total Energy: -1138862.44407 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 3420, 138 Adsorbate Molecules, Total Energy: -8754.28167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 3430, 848 Adsorbate Molecules, Total Energy: -1105401.78784 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 3430, 155 Adsorbate Molecules, Total Energy: -8307.45153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 3440, 842 Adsorbate Molecules, Total Energy: -1089648.94774 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 3440, 161 Adsorbate Molecules, Total Energy: -11359.13007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 3450, 842 Adsorbate Molecules, Total Energy: -1092473.85939 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 3450, 161 Adsorbate Molecules, Total Energy: -9604.08356 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 3460, 847 Adsorbate Molecules, Total Energy: -1101901.66572 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 3460, 156 Adsorbate Molecules, Total Energy: -15140.63578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 3470, 861 Adsorbate Molecules, Total Energy: -1128537.82059 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 3470, 142 Adsorbate Molecules, Total Energy: -8770.81155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 3480, 852 Adsorbate Molecules, Total Energy: -1110252.93873 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 3480, 151 Adsorbate Molecules, Total Energy: -11371.84811 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 3490, 856 Adsorbate Molecules, Total Energy: -1122393.92404 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 3490, 147 Adsorbate Molecules, Total Energy: -8342.21872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 3500, 861 Adsorbate Molecules, Total Energy: -1133307.98958 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 3500, 142 Adsorbate Molecules, Total Energy: -8758.97656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 3510, 865 Adsorbate Molecules, Total Energy: -1133537.96194 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 3510, 138 Adsorbate Molecules, Total Energy: -6773.36278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 3520, 860 Adsorbate Molecules, Total Energy: -1130966.92923 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 3520, 143 Adsorbate Molecules, Total Energy: -7027.36150 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 3530, 860 Adsorbate Molecules, Total Energy: -1121392.92675 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 3530, 143 Adsorbate Molecules, Total Energy: -6380.43022 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 3540, 867 Adsorbate Molecules, Total Energy: -1142041.01651 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 3540, 136 Adsorbate Molecules, Total Energy: -4788.73330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 3550, 862 Adsorbate Molecules, Total Energy: -1143755.51151 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 3550, 141 Adsorbate Molecules, Total Energy: -7452.86226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 3560, 871 Adsorbate Molecules, Total Energy: -1150775.55258 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 3560, 132 Adsorbate Molecules, Total Energy: -7596.64430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 3570, 865 Adsorbate Molecules, Total Energy: -1132957.80245 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 3570, 138 Adsorbate Molecules, Total Energy: -7864.66810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 3580, 859 Adsorbate Molecules, Total Energy: -1119127.26563 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 3580, 144 Adsorbate Molecules, Total Energy: -7369.70767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 3590, 864 Adsorbate Molecules, Total Energy: -1132443.46040 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 3590, 139 Adsorbate Molecules, Total Energy: -7783.47663 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 3600, 863 Adsorbate Molecules, Total Energy: -1133960.56203 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 3600, 140 Adsorbate Molecules, Total Energy: -8041.70562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 3610, 858 Adsorbate Molecules, Total Energy: -1126719.75370 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 3610, 145 Adsorbate Molecules, Total Energy: -6285.39472 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 3620, 855 Adsorbate Molecules, Total Energy: -1120423.30723 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 3620, 148 Adsorbate Molecules, Total Energy: -7071.06969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +INITIALIZATION Cycle: 3630, 867 Adsorbate Molecules, Total Energy: -1136396.11827 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 3630, 136 Adsorbate Molecules, Total Energy: -6220.80357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 3640, 859 Adsorbate Molecules, Total Energy: -1123470.94353 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 3640, 144 Adsorbate Molecules, Total Energy: -7669.94052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 3650, 853 Adsorbate Molecules, Total Energy: -1107501.98265 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 3650, 150 Adsorbate Molecules, Total Energy: -7026.79962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +INITIALIZATION Cycle: 3660, 875 Adsorbate Molecules, Total Energy: -1149666.05629 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 3660, 128 Adsorbate Molecules, Total Energy: -6852.01090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 3670, 863 Adsorbate Molecules, Total Energy: -1134456.49071 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 3670, 140 Adsorbate Molecules, Total Energy: -7787.09194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 3680, 873 Adsorbate Molecules, Total Energy: -1148360.64999 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 3680, 130 Adsorbate Molecules, Total Energy: -4197.10334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 3690, 860 Adsorbate Molecules, Total Energy: -1112691.85862 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 3690, 143 Adsorbate Molecules, Total Energy: -6448.81685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 3700, 861 Adsorbate Molecules, Total Energy: -1115470.57511 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 3700, 142 Adsorbate Molecules, Total Energy: -7600.60300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 3710, 862 Adsorbate Molecules, Total Energy: -1108246.77522 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 3710, 141 Adsorbate Molecules, Total Energy: -6889.09682 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 3720, 856 Adsorbate Molecules, Total Energy: -1099696.40684 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 3720, 147 Adsorbate Molecules, Total Energy: -6497.27322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 3730, 860 Adsorbate Molecules, Total Energy: -1113396.07116 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 3730, 143 Adsorbate Molecules, Total Energy: -5492.68480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 3740, 869 Adsorbate Molecules, Total Energy: -1125230.78775 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 3740, 134 Adsorbate Molecules, Total Energy: -7175.98874 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 3750, 867 Adsorbate Molecules, Total Energy: -1112697.43625 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 3750, 136 Adsorbate Molecules, Total Energy: -6146.74552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 3760, 876 Adsorbate Molecules, Total Energy: -1133321.02333 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 3760, 127 Adsorbate Molecules, Total Energy: -6379.79606 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 3770, 869 Adsorbate Molecules, Total Energy: -1120594.75734 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 3770, 134 Adsorbate Molecules, Total Energy: -6743.54003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 3780, 874 Adsorbate Molecules, Total Energy: -1141872.36195 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 3780, 129 Adsorbate Molecules, Total Energy: -6018.17339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 3790, 870 Adsorbate Molecules, Total Energy: -1133157.24364 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 3790, 133 Adsorbate Molecules, Total Energy: -7472.04859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 3800, 870 Adsorbate Molecules, Total Energy: -1131034.14368 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 3800, 133 Adsorbate Molecules, Total Energy: -6596.86203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 3810, 870 Adsorbate Molecules, Total Energy: -1134980.03191 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 3810, 133 Adsorbate Molecules, Total Energy: -5301.19349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 3820, 873 Adsorbate Molecules, Total Energy: -1144890.52908 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 3820, 130 Adsorbate Molecules, Total Energy: -6945.78815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 3830, 875 Adsorbate Molecules, Total Energy: -1153304.04722 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 3830, 128 Adsorbate Molecules, Total Energy: -6392.79487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 3840, 865 Adsorbate Molecules, Total Energy: -1134298.74620 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 3840, 138 Adsorbate Molecules, Total Energy: -8220.10222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 3850, 864 Adsorbate Molecules, Total Energy: -1133595.61660 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 3850, 139 Adsorbate Molecules, Total Energy: -5711.49226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 3860, 871 Adsorbate Molecules, Total Energy: -1147901.01722 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 3860, 132 Adsorbate Molecules, Total Energy: -7442.03554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 3870, 870 Adsorbate Molecules, Total Energy: -1148729.86218 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 3870, 133 Adsorbate Molecules, Total Energy: -6037.03477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 3880, 876 Adsorbate Molecules, Total Energy: -1153885.82739 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 3880, 127 Adsorbate Molecules, Total Energy: -6710.23201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 3890, 871 Adsorbate Molecules, Total Energy: -1146662.41186 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 3890, 132 Adsorbate Molecules, Total Energy: -6559.11830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 3900, 862 Adsorbate Molecules, Total Energy: -1124966.23037 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 3900, 141 Adsorbate Molecules, Total Energy: -5256.07555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 3910, 849 Adsorbate Molecules, Total Energy: -1087898.66418 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 3910, 154 Adsorbate Molecules, Total Energy: -12361.08582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +INITIALIZATION Cycle: 3920, 852 Adsorbate Molecules, Total Energy: -1095286.09686 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 3920, 151 Adsorbate Molecules, Total Energy: -7773.16414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 3930, 871 Adsorbate Molecules, Total Energy: -1124377.18934 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 3930, 132 Adsorbate Molecules, Total Energy: -5694.59679 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 3940, 871 Adsorbate Molecules, Total Energy: -1139200.73596 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 3940, 132 Adsorbate Molecules, Total Energy: -6224.72344 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 3950, 869 Adsorbate Molecules, Total Energy: -1137771.17272 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 3950, 134 Adsorbate Molecules, Total Energy: -9412.31372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 3960, 868 Adsorbate Molecules, Total Energy: -1132716.00493 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 3960, 135 Adsorbate Molecules, Total Energy: -8240.82908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 3970, 861 Adsorbate Molecules, Total Energy: -1132548.31980 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 3970, 142 Adsorbate Molecules, Total Energy: -6717.04473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 3980, 869 Adsorbate Molecules, Total Energy: -1150167.88754 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 3980, 134 Adsorbate Molecules, Total Energy: -4987.48133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 3990, 862 Adsorbate Molecules, Total Energy: -1138065.32720 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 3990, 141 Adsorbate Molecules, Total Energy: -5956.96617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 4000, 852 Adsorbate Molecules, Total Energy: -1110860.72531 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 4000, 151 Adsorbate Molecules, Total Energy: -7878.00334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 4010, 862 Adsorbate Molecules, Total Energy: -1124980.60703 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 4010, 141 Adsorbate Molecules, Total Energy: -6824.57314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 4020, 874 Adsorbate Molecules, Total Energy: -1158727.82527 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 4020, 129 Adsorbate Molecules, Total Energy: -7068.24914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 4030, 873 Adsorbate Molecules, Total Energy: -1161457.07838 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 4030, 130 Adsorbate Molecules, Total Energy: -5973.69500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 4040, 878 Adsorbate Molecules, Total Energy: -1159363.51449 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 4040, 125 Adsorbate Molecules, Total Energy: -6656.35767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 4050, 877 Adsorbate Molecules, Total Energy: -1163477.92074 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 4050, 126 Adsorbate Molecules, Total Energy: -6850.23313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 4060, 871 Adsorbate Molecules, Total Energy: -1145867.51751 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 4060, 132 Adsorbate Molecules, Total Energy: -6556.97313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 4070, 874 Adsorbate Molecules, Total Energy: -1154811.55486 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 4070, 129 Adsorbate Molecules, Total Energy: -4482.09574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 4080, 868 Adsorbate Molecules, Total Energy: -1135082.65746 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 4080, 135 Adsorbate Molecules, Total Energy: -5277.12455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 4090, 873 Adsorbate Molecules, Total Energy: -1136027.91879 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 4090, 130 Adsorbate Molecules, Total Energy: -7387.88122 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 4100, 868 Adsorbate Molecules, Total Energy: -1140401.09262 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 4100, 135 Adsorbate Molecules, Total Energy: -7445.87643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 4110, 864 Adsorbate Molecules, Total Energy: -1134298.03511 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 4110, 139 Adsorbate Molecules, Total Energy: -10403.12799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 4120, 876 Adsorbate Molecules, Total Energy: -1143753.55712 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 4120, 127 Adsorbate Molecules, Total Energy: -5560.75041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 4130, 874 Adsorbate Molecules, Total Energy: -1146701.98647 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 4130, 129 Adsorbate Molecules, Total Energy: -5441.08517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 4140, 878 Adsorbate Molecules, Total Energy: -1151388.17656 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 4140, 125 Adsorbate Molecules, Total Energy: -7329.72790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 4150, 880 Adsorbate Molecules, Total Energy: -1160701.80118 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 4150, 123 Adsorbate Molecules, Total Energy: -6949.38950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 4160, 874 Adsorbate Molecules, Total Energy: -1148283.08610 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 4160, 129 Adsorbate Molecules, Total Energy: -6283.78778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 4170, 865 Adsorbate Molecules, Total Energy: -1125141.49950 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 4170, 138 Adsorbate Molecules, Total Energy: -6033.00505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 4180, 885 Adsorbate Molecules, Total Energy: -1156285.75528 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 4180, 118 Adsorbate Molecules, Total Energy: -7294.49533 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 4190, 880 Adsorbate Molecules, Total Energy: -1151040.71741 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 4190, 123 Adsorbate Molecules, Total Energy: -4865.48559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 4200, 871 Adsorbate Molecules, Total Energy: -1128807.07256 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 4200, 132 Adsorbate Molecules, Total Energy: -5515.34274 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 4210, 872 Adsorbate Molecules, Total Energy: -1127601.66111 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 4210, 131 Adsorbate Molecules, Total Energy: -7415.09649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 4220, 879 Adsorbate Molecules, Total Energy: -1151650.36820 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 4220, 124 Adsorbate Molecules, Total Energy: -5326.93184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 4230, 867 Adsorbate Molecules, Total Energy: -1126552.00405 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 4230, 136 Adsorbate Molecules, Total Energy: -8117.24861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 4240, 875 Adsorbate Molecules, Total Energy: -1139399.57380 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 4240, 128 Adsorbate Molecules, Total Energy: -7570.64430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 4250, 883 Adsorbate Molecules, Total Energy: -1155740.89266 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 4250, 120 Adsorbate Molecules, Total Energy: -5850.00643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 4260, 880 Adsorbate Molecules, Total Energy: -1152025.78985 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 4260, 123 Adsorbate Molecules, Total Energy: -7961.75828 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 4270, 882 Adsorbate Molecules, Total Energy: -1157753.36688 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 4270, 121 Adsorbate Molecules, Total Energy: -4796.79891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 4280, 885 Adsorbate Molecules, Total Energy: -1177814.82945 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 4280, 118 Adsorbate Molecules, Total Energy: -4323.93423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 4290, 896 Adsorbate Molecules, Total Energy: -1198513.81521 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 896 Molecules || +INITIALIZATION Cycle: 4290, 107 Adsorbate Molecules, Total Energy: -2986.04500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +INITIALIZATION Cycle: 4300, 885 Adsorbate Molecules, Total Energy: -1188342.45064 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 4300, 118 Adsorbate Molecules, Total Energy: -3743.59820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 4310, 881 Adsorbate Molecules, Total Energy: -1180241.25580 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 4310, 122 Adsorbate Molecules, Total Energy: -6451.97231 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 4320, 887 Adsorbate Molecules, Total Energy: -1193922.79254 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 4320, 116 Adsorbate Molecules, Total Energy: -5276.14793 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 4330, 884 Adsorbate Molecules, Total Energy: -1184300.52598 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 4330, 119 Adsorbate Molecules, Total Energy: -7691.39933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 4340, 889 Adsorbate Molecules, Total Energy: -1194337.19292 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 4340, 114 Adsorbate Molecules, Total Energy: -4236.61140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 4350, 890 Adsorbate Molecules, Total Energy: -1208419.62487 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 4350, 113 Adsorbate Molecules, Total Energy: -3180.26778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 4360, 888 Adsorbate Molecules, Total Energy: -1193892.97164 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 4360, 115 Adsorbate Molecules, Total Energy: -3885.89660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 4370, 894 Adsorbate Molecules, Total Energy: -1205876.04618 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 894 Molecules || +INITIALIZATION Cycle: 4370, 109 Adsorbate Molecules, Total Energy: -4984.05108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +INITIALIZATION Cycle: 4380, 878 Adsorbate Molecules, Total Energy: -1161896.98097 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 4380, 125 Adsorbate Molecules, Total Energy: -7343.73091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 4390, 878 Adsorbate Molecules, Total Energy: -1164003.03348 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 4390, 125 Adsorbate Molecules, Total Energy: -5574.62660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 4400, 886 Adsorbate Molecules, Total Energy: -1182140.26318 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 4400, 117 Adsorbate Molecules, Total Energy: -2789.82107 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 4410, 875 Adsorbate Molecules, Total Energy: -1155485.08455 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 4410, 128 Adsorbate Molecules, Total Energy: -4602.15174 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 4420, 872 Adsorbate Molecules, Total Energy: -1147484.96776 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 4420, 131 Adsorbate Molecules, Total Energy: -8415.21438 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 4430, 868 Adsorbate Molecules, Total Energy: -1141584.88691 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 4430, 135 Adsorbate Molecules, Total Energy: -7407.92904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 4440, 870 Adsorbate Molecules, Total Energy: -1153194.92543 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 4440, 133 Adsorbate Molecules, Total Energy: -3969.96747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 4450, 872 Adsorbate Molecules, Total Energy: -1160785.81022 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 4450, 131 Adsorbate Molecules, Total Energy: -8530.20399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 4460, 879 Adsorbate Molecules, Total Energy: -1174392.72307 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 4460, 124 Adsorbate Molecules, Total Energy: -6138.63198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 4470, 876 Adsorbate Molecules, Total Energy: -1165446.64789 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 4470, 127 Adsorbate Molecules, Total Energy: -5497.81561 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 4480, 873 Adsorbate Molecules, Total Energy: -1157406.84167 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 4480, 130 Adsorbate Molecules, Total Energy: -8306.94398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 4490, 879 Adsorbate Molecules, Total Energy: -1166107.96498 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 4490, 124 Adsorbate Molecules, Total Energy: -9278.85358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 4500, 875 Adsorbate Molecules, Total Energy: -1156570.97492 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 4500, 128 Adsorbate Molecules, Total Energy: -7015.73617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 4510, 866 Adsorbate Molecules, Total Energy: -1140227.16854 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 4510, 137 Adsorbate Molecules, Total Energy: -6507.00928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 4520, 874 Adsorbate Molecules, Total Energy: -1161187.15563 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 4520, 129 Adsorbate Molecules, Total Energy: -7678.27823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 4530, 876 Adsorbate Molecules, Total Energy: -1153216.53063 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 4530, 127 Adsorbate Molecules, Total Energy: -6838.47259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 4540, 864 Adsorbate Molecules, Total Energy: -1133455.83350 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 4540, 139 Adsorbate Molecules, Total Energy: -6577.06584 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 4550, 873 Adsorbate Molecules, Total Energy: -1158551.64804 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 4550, 130 Adsorbate Molecules, Total Energy: -9062.39292 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 4560, 870 Adsorbate Molecules, Total Energy: -1143255.01466 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 4560, 133 Adsorbate Molecules, Total Energy: -5925.94878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 4570, 867 Adsorbate Molecules, Total Energy: -1145209.61368 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 4570, 136 Adsorbate Molecules, Total Energy: -6459.70409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 4580, 876 Adsorbate Molecules, Total Energy: -1160820.93002 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 4580, 127 Adsorbate Molecules, Total Energy: -5867.40018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 4590, 875 Adsorbate Molecules, Total Energy: -1156234.65123 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 4590, 128 Adsorbate Molecules, Total Energy: -4881.58377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 4600, 880 Adsorbate Molecules, Total Energy: -1156548.83020 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 4600, 123 Adsorbate Molecules, Total Energy: -5262.31221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 4610, 878 Adsorbate Molecules, Total Energy: -1148764.19492 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 4610, 125 Adsorbate Molecules, Total Energy: -6613.90268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 4620, 880 Adsorbate Molecules, Total Energy: -1149314.27226 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 4620, 123 Adsorbate Molecules, Total Energy: -5441.00933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 4630, 878 Adsorbate Molecules, Total Energy: -1152828.95774 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 4630, 125 Adsorbate Molecules, Total Energy: -7281.80053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 4640, 878 Adsorbate Molecules, Total Energy: -1156575.75995 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 4640, 125 Adsorbate Molecules, Total Energy: -4512.90653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 4650, 880 Adsorbate Molecules, Total Energy: -1157343.88579 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 4650, 123 Adsorbate Molecules, Total Energy: -5709.15754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 4660, 883 Adsorbate Molecules, Total Energy: -1157775.83223 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 4660, 120 Adsorbate Molecules, Total Energy: -5050.89642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 4670, 888 Adsorbate Molecules, Total Energy: -1164461.18425 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 4670, 115 Adsorbate Molecules, Total Energy: -5304.89088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 4680, 888 Adsorbate Molecules, Total Energy: -1173865.67086 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 4680, 115 Adsorbate Molecules, Total Energy: -5247.38005 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 4690, 892 Adsorbate Molecules, Total Energy: -1186410.40346 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 892 Molecules || +INITIALIZATION Cycle: 4690, 111 Adsorbate Molecules, Total Energy: -5542.93788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +INITIALIZATION Cycle: 4700, 891 Adsorbate Molecules, Total Energy: -1185379.02377 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 4700, 112 Adsorbate Molecules, Total Energy: -3066.32121 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 4710, 891 Adsorbate Molecules, Total Energy: -1178330.95347 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 4710, 112 Adsorbate Molecules, Total Energy: -4051.48075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 4720, 887 Adsorbate Molecules, Total Energy: -1190020.93759 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 4720, 116 Adsorbate Molecules, Total Energy: -6230.06784 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 4730, 870 Adsorbate Molecules, Total Energy: -1158468.24135 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 4730, 133 Adsorbate Molecules, Total Energy: -7512.98641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 4740, 889 Adsorbate Molecules, Total Energy: -1186515.70179 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 4740, 114 Adsorbate Molecules, Total Energy: -4503.90508 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 4750, 875 Adsorbate Molecules, Total Energy: -1158901.91125 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 4750, 128 Adsorbate Molecules, Total Energy: -5369.64524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 4760, 883 Adsorbate Molecules, Total Energy: -1166198.65390 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 4760, 120 Adsorbate Molecules, Total Energy: -5121.34068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 4770, 887 Adsorbate Molecules, Total Energy: -1166377.50165 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 4770, 116 Adsorbate Molecules, Total Energy: -2780.71555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 4780, 880 Adsorbate Molecules, Total Energy: -1148610.22364 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 4780, 123 Adsorbate Molecules, Total Energy: -6161.50483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 4790, 879 Adsorbate Molecules, Total Energy: -1146960.08735 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 4790, 124 Adsorbate Molecules, Total Energy: -6030.21290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 4800, 890 Adsorbate Molecules, Total Energy: -1172018.02524 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 4800, 113 Adsorbate Molecules, Total Energy: -5311.40268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 4810, 888 Adsorbate Molecules, Total Energy: -1164589.25108 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 4810, 115 Adsorbate Molecules, Total Energy: -5534.54391 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 4820, 888 Adsorbate Molecules, Total Energy: -1162831.01073 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 4820, 115 Adsorbate Molecules, Total Energy: -4050.44083 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 4830, 879 Adsorbate Molecules, Total Energy: -1145313.97667 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 4830, 124 Adsorbate Molecules, Total Energy: -6422.49610 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 4840, 889 Adsorbate Molecules, Total Energy: -1157926.04113 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 4840, 114 Adsorbate Molecules, Total Energy: -5003.34546 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 4850, 885 Adsorbate Molecules, Total Energy: -1148541.28510 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 4850, 118 Adsorbate Molecules, Total Energy: -6195.98677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 4860, 886 Adsorbate Molecules, Total Energy: -1145011.17521 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 4860, 117 Adsorbate Molecules, Total Energy: -6448.19670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 4870, 891 Adsorbate Molecules, Total Energy: -1158053.02088 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 4870, 112 Adsorbate Molecules, Total Energy: -4717.45442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 4880, 896 Adsorbate Molecules, Total Energy: -1167907.47094 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 896 Molecules || +INITIALIZATION Cycle: 4880, 107 Adsorbate Molecules, Total Energy: -4258.39627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +INITIALIZATION Cycle: 4890, 897 Adsorbate Molecules, Total Energy: -1165940.08382 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 897 Molecules || +INITIALIZATION Cycle: 4890, 106 Adsorbate Molecules, Total Energy: -3638.53968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 4900, 890 Adsorbate Molecules, Total Energy: -1159897.51216 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 4900, 113 Adsorbate Molecules, Total Energy: -6551.22190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 4910, 896 Adsorbate Molecules, Total Energy: -1169080.32856 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 896 Molecules || +INITIALIZATION Cycle: 4910, 107 Adsorbate Molecules, Total Energy: -6113.22293 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +INITIALIZATION Cycle: 4920, 882 Adsorbate Molecules, Total Energy: -1131565.11794 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 4920, 121 Adsorbate Molecules, Total Energy: -7712.91232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 4930, 881 Adsorbate Molecules, Total Energy: -1126416.88655 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 4930, 122 Adsorbate Molecules, Total Energy: -6609.03817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 4940, 883 Adsorbate Molecules, Total Energy: -1142820.06030 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 4940, 120 Adsorbate Molecules, Total Energy: -5583.25126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 4950, 893 Adsorbate Molecules, Total Energy: -1161835.21432 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 893 Molecules || +INITIALIZATION Cycle: 4950, 110 Adsorbate Molecules, Total Energy: -5473.14175 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +INITIALIZATION Cycle: 4960, 902 Adsorbate Molecules, Total Energy: -1176794.05267 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 902 Molecules || +INITIALIZATION Cycle: 4960, 101 Adsorbate Molecules, Total Energy: -3722.57806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +INITIALIZATION Cycle: 4970, 886 Adsorbate Molecules, Total Energy: -1149752.55854 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 4970, 117 Adsorbate Molecules, Total Energy: -5615.64552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 4980, 897 Adsorbate Molecules, Total Energy: -1167641.20867 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 897 Molecules || +INITIALIZATION Cycle: 4980, 106 Adsorbate Molecules, Total Energy: -3745.65968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +INITIALIZATION Cycle: 4990, 893 Adsorbate Molecules, Total Energy: -1169484.79520 || Component 0 [Empty-Box.cif], 1 Molecul es || Component 1 [CO2], 893 Molecules || +INITIALIZATION Cycle: 4990, 110 Adsorbate Molecules, Total Energy: -3782.99648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 970275 +Translation Accepted: 5891 +Max Translation: 2.4579726979, 2.4579726979, 2.4579726979 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 973384 +Rotation Accepted: 301843 +Max Rotation: 0.3299880868, 0.3299880868, 0.3299880868 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 1081922 +Reinsertion Accepted: 15583 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 141604 +Translation Accepted: 106403 +Max Translation: 5.0000000000, 5.0000000000, 5.0000000000 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 141297 +Rotation Accepted: 126805 +Max Rotation: 0.8528620783, 0.8528620783, 0.8528620783 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 156225 +Reinsertion Accepted: 119185 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 111164 +GIBBS VOLUME MOVE ACCEPTED: 3403 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 1235063 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 74418 +====================================================================== +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 111164 +GIBBS VOLUME MOVE ACCEPTED: 3403 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 1235063 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 74418 +====================================================================== +PRODUCTION Cycle: 0, 898 Adsorbate Molecules, Total Energy: -1196247.25941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 0, 105 Adsorbate Molecules, Total Energy: -5006.15312 || Component 0 [Empty-Box.cif], 1 Molecules || Co mponent 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10, 898 Adsorbate Molecules, Total Energy: -1194455.54234 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10, 105 Adsorbate Molecules, Total Energy: -5338.20050 || Component 0 [Empty-Box.cif], 1 Molecules || C omponent 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20, 891 Adsorbate Molecules, Total Energy: -1174769.59966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20, 112 Adsorbate Molecules, Total Energy: -6058.81131 || Component 0 [Empty-Box.cif], 1 Molecules || C omponent 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 30, 880 Adsorbate Molecules, Total Energy: -1150679.18386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 880, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 30, 123 Adsorbate Molecules, Total Energy: -4106.66641 || Component 0 [Empty-Box.cif], 1 Molecules || C omponent 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 40, 869 Adsorbate Molecules, Total Energy: -1118331.59846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 40, 134 Adsorbate Molecules, Total Energy: -6300.64172 || Component 0 [Empty-Box.cif], 1 Molecules || C omponent 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 50, 873 Adsorbate Molecules, Total Energy: -1120747.96533 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 873, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 50, 130 Adsorbate Molecules, Total Energy: -3881.79975 || Component 0 [Empty-Box.cif], 1 Molecules || C omponent 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 60, 875 Adsorbate Molecules, Total Energy: -1127146.88239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 875, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 60, 128 Adsorbate Molecules, Total Energy: -4585.14053 || Component 0 [Empty-Box.cif], 1 Molecules || C omponent 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 70, 875 Adsorbate Molecules, Total Energy: -1131932.19588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 875, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 70, 128 Adsorbate Molecules, Total Energy: -7066.39712 || Component 0 [Empty-Box.cif], 1 Molecules || C omponent 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 80, 867 Adsorbate Molecules, Total Energy: -1117366.72600 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 80, 136 Adsorbate Molecules, Total Energy: -5961.56366 || Component 0 [Empty-Box.cif], 1 Molecules || C omponent 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 90, 862 Adsorbate Molecules, Total Energy: -1107028.06700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 90, 141 Adsorbate Molecules, Total Energy: -7979.65935 || Component 0 [Empty-Box.cif], 1 Molecules || C omponent 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 100, 864 Adsorbate Molecules, Total Energy: -1110157.79015 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 100, 139 Adsorbate Molecules, Total Energy: -9889.69136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 110, 864 Adsorbate Molecules, Total Energy: -1107274.48707 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 110, 139 Adsorbate Molecules, Total Energy: -9475.54448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 120, 856 Adsorbate Molecules, Total Energy: -1099226.37324 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 120, 147 Adsorbate Molecules, Total Energy: -10022.22241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 130, 858 Adsorbate Molecules, Total Energy: -1095248.71731 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 130, 145 Adsorbate Molecules, Total Energy: -10450.50372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 140, 860 Adsorbate Molecules, Total Energy: -1084594.37317 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 140, 143 Adsorbate Molecules, Total Energy: -7281.50411 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 150, 845 Adsorbate Molecules, Total Energy: -1060722.02588 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 150, 158 Adsorbate Molecules, Total Energy: -8737.62062 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 160, 857 Adsorbate Molecules, Total Energy: -1082637.54724 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 160, 146 Adsorbate Molecules, Total Energy: -9565.05092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 170, 859 Adsorbate Molecules, Total Energy: -1082776.87696 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 170, 144 Adsorbate Molecules, Total Energy: -6756.55089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 180, 858 Adsorbate Molecules, Total Energy: -1089646.69665 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 180, 145 Adsorbate Molecules, Total Energy: -10598.85648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 190, 859 Adsorbate Molecules, Total Energy: -1099367.42674 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 190, 144 Adsorbate Molecules, Total Energy: -8294.02743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 200, 855 Adsorbate Molecules, Total Energy: -1100136.99398 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 200, 148 Adsorbate Molecules, Total Energy: -7023.32575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 210, 855 Adsorbate Molecules, Total Energy: -1099968.36796 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 210, 148 Adsorbate Molecules, Total Energy: -9138.04241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 220, 838 Adsorbate Molecules, Total Energy: -1060531.38761 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 838 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 838, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 220, 165 Adsorbate Molecules, Total Energy: -11826.38728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 230, 857 Adsorbate Molecules, Total Energy: -1096297.45824 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 230, 146 Adsorbate Molecules, Total Energy: -7958.59171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 240, 850 Adsorbate Molecules, Total Energy: -1086557.95781 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 240, 153 Adsorbate Molecules, Total Energy: -8208.39524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 250, 849 Adsorbate Molecules, Total Energy: -1082423.50101 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 250, 154 Adsorbate Molecules, Total Energy: -6576.74934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 260, 846 Adsorbate Molecules, Total Energy: -1082381.24618 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 260, 157 Adsorbate Molecules, Total Energy: -10067.63042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 270, 857 Adsorbate Molecules, Total Energy: -1104446.53231 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 270, 146 Adsorbate Molecules, Total Energy: -6282.73055 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 280, 863 Adsorbate Molecules, Total Energy: -1124066.39962 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 280, 140 Adsorbate Molecules, Total Energy: -9574.86041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 290, 853 Adsorbate Molecules, Total Energy: -1094236.45958 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 290, 150 Adsorbate Molecules, Total Energy: -6696.59117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 300, 854 Adsorbate Molecules, Total Energy: -1097311.02719 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 300, 149 Adsorbate Molecules, Total Energy: -8544.72581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 310, 858 Adsorbate Molecules, Total Energy: -1105183.72691 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 310, 145 Adsorbate Molecules, Total Energy: -6838.48331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 320, 864 Adsorbate Molecules, Total Energy: -1122164.46948 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 320, 139 Adsorbate Molecules, Total Energy: -6698.20123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 330, 864 Adsorbate Molecules, Total Energy: -1125839.72120 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 330, 139 Adsorbate Molecules, Total Energy: -6601.33029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 340, 850 Adsorbate Molecules, Total Energy: -1089304.40425 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 340, 153 Adsorbate Molecules, Total Energy: -6004.80512 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 350, 862 Adsorbate Molecules, Total Energy: -1110876.87586 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 350, 141 Adsorbate Molecules, Total Energy: -6309.79481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 360, 872 Adsorbate Molecules, Total Energy: -1145075.28519 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 872 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 872, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 360, 131 Adsorbate Molecules, Total Energy: -5248.29174 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 370, 859 Adsorbate Molecules, Total Energy: -1115224.75986 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 370, 144 Adsorbate Molecules, Total Energy: -8424.50748 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 380, 855 Adsorbate Molecules, Total Energy: -1116592.55613 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 380, 148 Adsorbate Molecules, Total Energy: -7903.57324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 390, 857 Adsorbate Molecules, Total Energy: -1121541.60094 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 390, 146 Adsorbate Molecules, Total Energy: -7023.59657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 400, 858 Adsorbate Molecules, Total Energy: -1122245.06872 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 400, 145 Adsorbate Molecules, Total Energy: -6312.94947 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 410, 858 Adsorbate Molecules, Total Energy: -1110339.64290 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 410, 145 Adsorbate Molecules, Total Energy: -11483.41397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 420, 855 Adsorbate Molecules, Total Energy: -1115141.02484 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 420, 148 Adsorbate Molecules, Total Energy: -6910.58615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 430, 860 Adsorbate Molecules, Total Energy: -1126346.55287 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 430, 143 Adsorbate Molecules, Total Energy: -8056.01929 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 440, 861 Adsorbate Molecules, Total Energy: -1132097.53524 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 861 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 861, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 440, 142 Adsorbate Molecules, Total Energy: -8019.44408 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 450, 868 Adsorbate Molecules, Total Energy: -1154684.11255 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 868 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 868, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 450, 135 Adsorbate Molecules, Total Energy: -7201.66011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 460, 852 Adsorbate Molecules, Total Energy: -1116532.63940 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 460, 151 Adsorbate Molecules, Total Energy: -8836.60581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 470, 860 Adsorbate Molecules, Total Energy: -1126863.51318 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 470, 143 Adsorbate Molecules, Total Energy: -7707.92190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 480, 866 Adsorbate Molecules, Total Energy: -1143155.86467 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 866 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 866, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 480, 137 Adsorbate Molecules, Total Energy: -4968.88974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 490, 865 Adsorbate Molecules, Total Energy: -1145534.19744 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 490, 138 Adsorbate Molecules, Total Energy: -8479.85673 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 500, 859 Adsorbate Molecules, Total Energy: -1129639.85686 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 500, 144 Adsorbate Molecules, Total Energy: -6769.83183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 510, 863 Adsorbate Molecules, Total Energy: -1146889.78486 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 510, 140 Adsorbate Molecules, Total Energy: -6743.20729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 520, 859 Adsorbate Molecules, Total Energy: -1136918.38401 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 520, 144 Adsorbate Molecules, Total Energy: -9254.80198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 530, 856 Adsorbate Molecules, Total Energy: -1129498.49046 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 530, 147 Adsorbate Molecules, Total Energy: -7958.88052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 540, 861 Adsorbate Molecules, Total Energy: -1128396.26500 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 861 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 861, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 540, 142 Adsorbate Molecules, Total Energy: -5720.94084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 550, 863 Adsorbate Molecules, Total Energy: -1132536.52856 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 550, 140 Adsorbate Molecules, Total Energy: -9534.43228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 560, 861 Adsorbate Molecules, Total Energy: -1138920.71723 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 861 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 861, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 560, 142 Adsorbate Molecules, Total Energy: -7323.38885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 570, 852 Adsorbate Molecules, Total Energy: -1115248.58351 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 570, 151 Adsorbate Molecules, Total Energy: -8800.38967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 580, 854 Adsorbate Molecules, Total Energy: -1118085.55075 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 580, 149 Adsorbate Molecules, Total Energy: -8724.42153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 590, 854 Adsorbate Molecules, Total Energy: -1120898.95951 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 590, 149 Adsorbate Molecules, Total Energy: -8373.51010 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 600, 852 Adsorbate Molecules, Total Energy: -1115586.89592 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 600, 151 Adsorbate Molecules, Total Energy: -8905.04139 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 610, 857 Adsorbate Molecules, Total Energy: -1127102.46052 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 610, 146 Adsorbate Molecules, Total Energy: -7688.58015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 620, 866 Adsorbate Molecules, Total Energy: -1141361.44920 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 866 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 866, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 620, 137 Adsorbate Molecules, Total Energy: -5302.97795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 630, 865 Adsorbate Molecules, Total Energy: -1137928.86041 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 630, 138 Adsorbate Molecules, Total Energy: -7174.80353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 640, 859 Adsorbate Molecules, Total Energy: -1127172.06987 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 640, 144 Adsorbate Molecules, Total Energy: -9322.76633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 650, 864 Adsorbate Molecules, Total Energy: -1148889.15455 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 650, 139 Adsorbate Molecules, Total Energy: -6541.77681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 660, 863 Adsorbate Molecules, Total Energy: -1141207.17619 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 660, 140 Adsorbate Molecules, Total Energy: -8355.56116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 670, 852 Adsorbate Molecules, Total Energy: -1119198.46141 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 670, 151 Adsorbate Molecules, Total Energy: -10253.47614 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 680, 855 Adsorbate Molecules, Total Energy: -1128325.78500 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 680, 148 Adsorbate Molecules, Total Energy: -10553.12969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 690, 851 Adsorbate Molecules, Total Energy: -1126015.84934 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 690, 152 Adsorbate Molecules, Total Energy: -6621.34325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 700, 848 Adsorbate Molecules, Total Energy: -1115815.07937 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 700, 155 Adsorbate Molecules, Total Energy: -9392.42035 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 710, 851 Adsorbate Molecules, Total Energy: -1119820.70538 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 710, 152 Adsorbate Molecules, Total Energy: -9867.49274 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 720, 846 Adsorbate Molecules, Total Energy: -1116701.16559 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 720, 157 Adsorbate Molecules, Total Energy: -8523.10095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 730, 842 Adsorbate Molecules, Total Energy: -1102977.07677 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 730, 161 Adsorbate Molecules, Total Energy: -13570.16892 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 740, 845 Adsorbate Molecules, Total Energy: -1100720.20950 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 740, 158 Adsorbate Molecules, Total Energy: -11004.30459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 750, 849 Adsorbate Molecules, Total Energy: -1114624.44162 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 750, 154 Adsorbate Molecules, Total Energy: -10266.68144 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 760, 850 Adsorbate Molecules, Total Energy: -1116036.03359 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 760, 153 Adsorbate Molecules, Total Energy: -9198.46271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 770, 865 Adsorbate Molecules, Total Energy: -1150181.24568 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 770, 138 Adsorbate Molecules, Total Energy: -7408.20302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 780, 859 Adsorbate Molecules, Total Energy: -1136209.30045 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 780, 144 Adsorbate Molecules, Total Energy: -7102.64036 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 790, 863 Adsorbate Molecules, Total Energy: -1144087.83726 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 790, 140 Adsorbate Molecules, Total Energy: -7149.78569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 800, 869 Adsorbate Molecules, Total Energy: -1152202.49923 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 800, 134 Adsorbate Molecules, Total Energy: -6408.97048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 810, 865 Adsorbate Molecules, Total Energy: -1144670.16361 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 810, 138 Adsorbate Molecules, Total Energy: -6249.59088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 820, 871 Adsorbate Molecules, Total Energy: -1159109.41857 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 871 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 871, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 820, 132 Adsorbate Molecules, Total Energy: -5965.55398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 830, 864 Adsorbate Molecules, Total Energy: -1131593.10170 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 830, 139 Adsorbate Molecules, Total Energy: -7074.40262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 840, 867 Adsorbate Molecules, Total Energy: -1137239.41310 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 840, 136 Adsorbate Molecules, Total Energy: -5868.16009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 850, 863 Adsorbate Molecules, Total Energy: -1129244.83338 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 850, 140 Adsorbate Molecules, Total Energy: -4648.60726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 860, 860 Adsorbate Molecules, Total Energy: -1128057.83601 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 860, 143 Adsorbate Molecules, Total Energy: -9400.88353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 870, 857 Adsorbate Molecules, Total Energy: -1117948.43087 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 870, 146 Adsorbate Molecules, Total Energy: -8260.31455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 880, 867 Adsorbate Molecules, Total Energy: -1148563.06175 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 880, 136 Adsorbate Molecules, Total Energy: -5833.26996 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 890, 864 Adsorbate Molecules, Total Energy: -1136814.46124 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 890, 139 Adsorbate Molecules, Total Energy: -11376.04995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 900, 861 Adsorbate Molecules, Total Energy: -1131500.38817 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 861 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 861, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 900, 142 Adsorbate Molecules, Total Energy: -10270.35476 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 910, 864 Adsorbate Molecules, Total Energy: -1137279.97746 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 910, 139 Adsorbate Molecules, Total Energy: -8385.41767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 920, 861 Adsorbate Molecules, Total Energy: -1139021.91676 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 861 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 861, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 920, 142 Adsorbate Molecules, Total Energy: -5506.91644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 930, 858 Adsorbate Molecules, Total Energy: -1127529.09286 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 930, 145 Adsorbate Molecules, Total Energy: -6846.33209 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 940, 865 Adsorbate Molecules, Total Energy: -1140069.19403 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 940, 138 Adsorbate Molecules, Total Energy: -7217.43997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 950, 869 Adsorbate Molecules, Total Energy: -1147305.05515 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 950, 134 Adsorbate Molecules, Total Energy: -7414.22680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 960, 863 Adsorbate Molecules, Total Energy: -1135567.13282 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 960, 140 Adsorbate Molecules, Total Energy: -7621.86278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 970, 872 Adsorbate Molecules, Total Energy: -1144671.60620 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 872 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 872, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 970, 131 Adsorbate Molecules, Total Energy: -6435.26984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 980, 869 Adsorbate Molecules, Total Energy: -1144727.71656 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 980, 134 Adsorbate Molecules, Total Energy: -6270.65786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 990, 868 Adsorbate Molecules, Total Energy: -1139026.21289 || Component 0 [Empty-Box.cif], 1 Molecules | | Component 1 [CO2], 868 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 868, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 990, 135 Adsorbate Molecules, Total Energy: -9068.75306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1000, 869 Adsorbate Molecules, Total Energy: -1132532.23105 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1000, 134 Adsorbate Molecules, Total Energy: -7516.67301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1010, 860 Adsorbate Molecules, Total Energy: -1122495.02247 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1010, 143 Adsorbate Molecules, Total Energy: -7616.44803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1020, 865 Adsorbate Molecules, Total Energy: -1133305.36509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1020, 138 Adsorbate Molecules, Total Energy: -6943.84288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1030, 870 Adsorbate Molecules, Total Energy: -1147485.60255 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 870, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1030, 133 Adsorbate Molecules, Total Energy: -6505.86788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1040, 865 Adsorbate Molecules, Total Energy: -1144765.00997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1040, 138 Adsorbate Molecules, Total Energy: -5030.28590 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1050, 867 Adsorbate Molecules, Total Energy: -1153165.07636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1050, 136 Adsorbate Molecules, Total Energy: -5939.46691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1060, 858 Adsorbate Molecules, Total Energy: -1117616.67553 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1060, 145 Adsorbate Molecules, Total Energy: -8308.47020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1070, 862 Adsorbate Molecules, Total Energy: -1129803.31888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1070, 141 Adsorbate Molecules, Total Energy: -7035.28322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1080, 867 Adsorbate Molecules, Total Energy: -1144540.61801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1080, 136 Adsorbate Molecules, Total Energy: -8160.00040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1090, 862 Adsorbate Molecules, Total Energy: -1135064.61380 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1090, 141 Adsorbate Molecules, Total Energy: -6834.48730 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1100, 874 Adsorbate Molecules, Total Energy: -1156588.01809 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 874, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1100, 129 Adsorbate Molecules, Total Energy: -6796.55963 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1110, 862 Adsorbate Molecules, Total Energy: -1131052.28387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1110, 141 Adsorbate Molecules, Total Energy: -10822.17106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1120, 857 Adsorbate Molecules, Total Energy: -1126255.85084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1120, 146 Adsorbate Molecules, Total Energy: -12240.63988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1130, 863 Adsorbate Molecules, Total Energy: -1135850.61101 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1130, 140 Adsorbate Molecules, Total Energy: -7604.16682 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1140, 867 Adsorbate Molecules, Total Energy: -1145257.97669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1140, 136 Adsorbate Molecules, Total Energy: -5956.79342 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1150, 865 Adsorbate Molecules, Total Energy: -1141717.87177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1150, 138 Adsorbate Molecules, Total Energy: -6515.18798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1160, 869 Adsorbate Molecules, Total Energy: -1144056.31354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1160, 134 Adsorbate Molecules, Total Energy: -5216.84511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1170, 874 Adsorbate Molecules, Total Energy: -1153447.87972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 874, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1170, 129 Adsorbate Molecules, Total Energy: -4962.66916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1180, 872 Adsorbate Molecules, Total Energy: -1146712.66671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 872, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1180, 131 Adsorbate Molecules, Total Energy: -5510.36966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1190, 868 Adsorbate Molecules, Total Energy: -1138399.17715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 868, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1190, 135 Adsorbate Molecules, Total Energy: -6769.76968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1200, 867 Adsorbate Molecules, Total Energy: -1142546.89109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1200, 136 Adsorbate Molecules, Total Energy: -9064.86999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1210, 858 Adsorbate Molecules, Total Energy: -1112674.79097 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1210, 145 Adsorbate Molecules, Total Energy: -7104.26474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1220, 870 Adsorbate Molecules, Total Energy: -1156046.16286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 870, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1220, 133 Adsorbate Molecules, Total Energy: -6826.96133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1230, 870 Adsorbate Molecules, Total Energy: -1150451.52420 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 870, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1230, 133 Adsorbate Molecules, Total Energy: -6168.42027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1240, 853 Adsorbate Molecules, Total Energy: -1109970.53728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1240, 150 Adsorbate Molecules, Total Energy: -7301.34185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1250, 853 Adsorbate Molecules, Total Energy: -1111665.73736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1250, 150 Adsorbate Molecules, Total Energy: -6980.98954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1260, 844 Adsorbate Molecules, Total Energy: -1092109.38280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 844, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1260, 159 Adsorbate Molecules, Total Energy: -7575.28033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1270, 860 Adsorbate Molecules, Total Energy: -1125209.23132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1270, 143 Adsorbate Molecules, Total Energy: -8441.82171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1280, 849 Adsorbate Molecules, Total Energy: -1093330.25875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1280, 154 Adsorbate Molecules, Total Energy: -8908.60284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1290, 854 Adsorbate Molecules, Total Energy: -1109749.42618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1290, 149 Adsorbate Molecules, Total Energy: -7851.07949 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1300, 853 Adsorbate Molecules, Total Energy: -1097388.45600 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1300, 150 Adsorbate Molecules, Total Energy: -7074.61351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1310, 846 Adsorbate Molecules, Total Energy: -1083883.18662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1310, 157 Adsorbate Molecules, Total Energy: -6772.30716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1320, 846 Adsorbate Molecules, Total Energy: -1080611.55674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1320, 157 Adsorbate Molecules, Total Energy: -6821.11877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1330, 852 Adsorbate Molecules, Total Energy: -1094392.95516 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1330, 151 Adsorbate Molecules, Total Energy: -9844.63698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1340, 859 Adsorbate Molecules, Total Energy: -1110422.78174 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1340, 144 Adsorbate Molecules, Total Energy: -5628.45279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1350, 852 Adsorbate Molecules, Total Energy: -1092485.52129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1350, 151 Adsorbate Molecules, Total Energy: -7630.14492 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1360, 849 Adsorbate Molecules, Total Energy: -1090020.93705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1360, 154 Adsorbate Molecules, Total Energy: -9427.58589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1370, 852 Adsorbate Molecules, Total Energy: -1102974.67131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1370, 151 Adsorbate Molecules, Total Energy: -10750.46125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1380, 855 Adsorbate Molecules, Total Energy: -1103701.76555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1380, 148 Adsorbate Molecules, Total Energy: -6202.37968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1390, 853 Adsorbate Molecules, Total Energy: -1106423.14061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1390, 150 Adsorbate Molecules, Total Energy: -6925.83305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1400, 852 Adsorbate Molecules, Total Energy: -1113139.20523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1400, 151 Adsorbate Molecules, Total Energy: -7387.01888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1410, 862 Adsorbate Molecules, Total Energy: -1118534.02070 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1410, 141 Adsorbate Molecules, Total Energy: -6772.64136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1420, 849 Adsorbate Molecules, Total Energy: -1088279.66625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1420, 154 Adsorbate Molecules, Total Energy: -8380.64101 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1430, 853 Adsorbate Molecules, Total Energy: -1096075.51154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1430, 150 Adsorbate Molecules, Total Energy: -8625.77058 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1440, 859 Adsorbate Molecules, Total Energy: -1107260.51816 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1440, 144 Adsorbate Molecules, Total Energy: -8565.51284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1450, 869 Adsorbate Molecules, Total Energy: -1117080.58637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1450, 134 Adsorbate Molecules, Total Energy: -6145.08621 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1460, 867 Adsorbate Molecules, Total Energy: -1116299.96865 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1460, 136 Adsorbate Molecules, Total Energy: -6477.95912 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1470, 861 Adsorbate Molecules, Total Energy: -1099604.01529 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 861, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1470, 142 Adsorbate Molecules, Total Energy: -8763.67182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1480, 859 Adsorbate Molecules, Total Energy: -1093141.97436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1480, 144 Adsorbate Molecules, Total Energy: -5703.07397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1490, 866 Adsorbate Molecules, Total Energy: -1111282.80661 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 866, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1490, 137 Adsorbate Molecules, Total Energy: -6346.02133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1500, 858 Adsorbate Molecules, Total Energy: -1096054.12479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1500, 145 Adsorbate Molecules, Total Energy: -9695.38181 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1510, 874 Adsorbate Molecules, Total Energy: -1129425.70208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 874, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1510, 129 Adsorbate Molecules, Total Energy: -6107.61243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1520, 874 Adsorbate Molecules, Total Energy: -1134012.86225 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 874, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1520, 129 Adsorbate Molecules, Total Energy: -6163.09510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1530, 873 Adsorbate Molecules, Total Energy: -1129451.49182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 873, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1530, 130 Adsorbate Molecules, Total Energy: -4283.31058 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1540, 865 Adsorbate Molecules, Total Energy: -1111016.30984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1540, 138 Adsorbate Molecules, Total Energy: -6991.34740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1550, 871 Adsorbate Molecules, Total Energy: -1125347.73277 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 871, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1550, 132 Adsorbate Molecules, Total Energy: -7394.66561 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1560, 866 Adsorbate Molecules, Total Energy: -1118438.37306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 866, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1560, 137 Adsorbate Molecules, Total Energy: -8630.67812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1570, 867 Adsorbate Molecules, Total Energy: -1132928.68140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1570, 136 Adsorbate Molecules, Total Energy: -8021.67458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1580, 869 Adsorbate Molecules, Total Energy: -1132659.11901 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1580, 134 Adsorbate Molecules, Total Energy: -8214.00766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1590, 860 Adsorbate Molecules, Total Energy: -1107102.81508 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1590, 143 Adsorbate Molecules, Total Energy: -8671.46415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1600, 871 Adsorbate Molecules, Total Energy: -1139590.17501 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 871, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1600, 132 Adsorbate Molecules, Total Energy: -7757.81916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1610, 881 Adsorbate Molecules, Total Energy: -1161504.22257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 881, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1610, 122 Adsorbate Molecules, Total Energy: -6591.77377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1620, 878 Adsorbate Molecules, Total Energy: -1168227.50684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1620, 125 Adsorbate Molecules, Total Energy: -4021.72583 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1630, 878 Adsorbate Molecules, Total Energy: -1165911.31876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1630, 125 Adsorbate Molecules, Total Energy: -7285.11307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1640, 862 Adsorbate Molecules, Total Energy: -1123546.14156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1640, 141 Adsorbate Molecules, Total Energy: -6575.95413 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1650, 873 Adsorbate Molecules, Total Energy: -1135674.90240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 873, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1650, 130 Adsorbate Molecules, Total Energy: -7944.07893 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1660, 866 Adsorbate Molecules, Total Energy: -1121414.73697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 866, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1660, 137 Adsorbate Molecules, Total Energy: -6431.14939 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1670, 863 Adsorbate Molecules, Total Energy: -1116280.65881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1670, 140 Adsorbate Molecules, Total Energy: -5496.64555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1680, 856 Adsorbate Molecules, Total Energy: -1097590.76395 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1680, 147 Adsorbate Molecules, Total Energy: -10091.26376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1690, 864 Adsorbate Molecules, Total Energy: -1117969.70098 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1690, 139 Adsorbate Molecules, Total Energy: -8280.63155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1700, 863 Adsorbate Molecules, Total Energy: -1112022.21734 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1700, 140 Adsorbate Molecules, Total Energy: -8400.04398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1710, 869 Adsorbate Molecules, Total Energy: -1124800.46708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1710, 134 Adsorbate Molecules, Total Energy: -4101.94028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1720, 876 Adsorbate Molecules, Total Energy: -1140241.36071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 876, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1720, 127 Adsorbate Molecules, Total Energy: -4505.31745 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1730, 882 Adsorbate Molecules, Total Energy: -1142564.44764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1730, 121 Adsorbate Molecules, Total Energy: -3863.37960 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1740, 879 Adsorbate Molecules, Total Energy: -1135190.18062 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 879, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1740, 124 Adsorbate Molecules, Total Energy: -8406.94604 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1750, 873 Adsorbate Molecules, Total Energy: -1119722.72172 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 873, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1750, 130 Adsorbate Molecules, Total Energy: -4778.88291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1760, 874 Adsorbate Molecules, Total Energy: -1125798.16313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 874, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1760, 129 Adsorbate Molecules, Total Energy: -6406.76421 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1770, 868 Adsorbate Molecules, Total Energy: -1115069.72513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 868, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1770, 135 Adsorbate Molecules, Total Energy: -7772.99908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1780, 864 Adsorbate Molecules, Total Energy: -1102378.21599 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1780, 139 Adsorbate Molecules, Total Energy: -8036.50387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1790, 873 Adsorbate Molecules, Total Energy: -1123552.90419 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 873, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1790, 130 Adsorbate Molecules, Total Energy: -7488.92319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1800, 870 Adsorbate Molecules, Total Energy: -1122023.88429 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 870, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1800, 133 Adsorbate Molecules, Total Energy: -5685.24017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 133, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1810, 866 Adsorbate Molecules, Total Energy: -1109183.67933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 866, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1810, 137 Adsorbate Molecules, Total Energy: -7650.24551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1820, 865 Adsorbate Molecules, Total Energy: -1105198.22954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 865, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1820, 138 Adsorbate Molecules, Total Energy: -7521.55801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 138, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1830, 853 Adsorbate Molecules, Total Energy: -1087802.41077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1830, 150 Adsorbate Molecules, Total Energy: -9026.75898 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1840, 854 Adsorbate Molecules, Total Energy: -1083232.32213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1840, 149 Adsorbate Molecules, Total Energy: -7170.96038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1850, 849 Adsorbate Molecules, Total Energy: -1073432.39184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1850, 154 Adsorbate Molecules, Total Energy: -9622.61884 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1860, 835 Adsorbate Molecules, Total Energy: -1046157.89543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 835, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1860, 168 Adsorbate Molecules, Total Energy: -9210.42407 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 168, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1870, 844 Adsorbate Molecules, Total Energy: -1066710.80977 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 844, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1870, 159 Adsorbate Molecules, Total Energy: -11338.67706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1880, 854 Adsorbate Molecules, Total Energy: -1085965.01270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1880, 149 Adsorbate Molecules, Total Energy: -11343.01192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1890, 843 Adsorbate Molecules, Total Energy: -1086680.26962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1890, 160 Adsorbate Molecules, Total Energy: -9626.58958 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1900, 847 Adsorbate Molecules, Total Energy: -1091123.52853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1900, 156 Adsorbate Molecules, Total Energy: -6766.03697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1910, 852 Adsorbate Molecules, Total Energy: -1103308.57634 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1910, 151 Adsorbate Molecules, Total Energy: -8533.63726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1920, 843 Adsorbate Molecules, Total Energy: -1088215.79172 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1920, 160 Adsorbate Molecules, Total Energy: -9922.03796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1930, 850 Adsorbate Molecules, Total Energy: -1097244.05103 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1930, 153 Adsorbate Molecules, Total Energy: -7887.62881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1940, 854 Adsorbate Molecules, Total Energy: -1097091.63674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1940, 149 Adsorbate Molecules, Total Energy: -6700.06437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1950, 855 Adsorbate Molecules, Total Energy: -1103290.97886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1950, 148 Adsorbate Molecules, Total Energy: -9979.11899 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1960, 858 Adsorbate Molecules, Total Energy: -1102847.53932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1960, 145 Adsorbate Molecules, Total Energy: -7498.95548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1970, 855 Adsorbate Molecules, Total Energy: -1096876.89329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1970, 148 Adsorbate Molecules, Total Energy: -8579.40995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1980, 851 Adsorbate Molecules, Total Energy: -1095271.88022 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1980, 152 Adsorbate Molecules, Total Energy: -6366.39712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1990, 845 Adsorbate Molecules, Total Energy: -1084548.83923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1990, 158 Adsorbate Molecules, Total Energy: -12320.71334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2000, 837 Adsorbate Molecules, Total Energy: -1062075.43973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2000, 166 Adsorbate Molecules, Total Energy: -9441.74006 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2010, 838 Adsorbate Molecules, Total Energy: -1066227.71410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 838, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2010, 165 Adsorbate Molecules, Total Energy: -9963.23751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2020, 847 Adsorbate Molecules, Total Energy: -1082836.93592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2020, 156 Adsorbate Molecules, Total Energy: -11432.46945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2030, 846 Adsorbate Molecules, Total Energy: -1087179.29723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2030, 157 Adsorbate Molecules, Total Energy: -10527.56165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2040, 852 Adsorbate Molecules, Total Energy: -1087582.99996 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2040, 151 Adsorbate Molecules, Total Energy: -11542.17790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2050, 853 Adsorbate Molecules, Total Energy: -1092984.29541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2050, 150 Adsorbate Molecules, Total Energy: -7758.14189 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2060, 856 Adsorbate Molecules, Total Energy: -1100780.41803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2060, 147 Adsorbate Molecules, Total Energy: -9299.56865 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2070, 847 Adsorbate Molecules, Total Energy: -1087004.25129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2070, 156 Adsorbate Molecules, Total Energy: -11573.49481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2080, 851 Adsorbate Molecules, Total Energy: -1083928.10962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2080, 152 Adsorbate Molecules, Total Energy: -13809.41791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2090, 856 Adsorbate Molecules, Total Energy: -1097470.08047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2090, 147 Adsorbate Molecules, Total Energy: -8697.74017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2100, 859 Adsorbate Molecules, Total Energy: -1104133.85869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2100, 144 Adsorbate Molecules, Total Energy: -8102.47310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2110, 867 Adsorbate Molecules, Total Energy: -1118546.58406 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2110, 136 Adsorbate Molecules, Total Energy: -4938.97186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2120, 867 Adsorbate Molecules, Total Energy: -1119699.36450 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 867, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2120, 136 Adsorbate Molecules, Total Energy: -7466.58483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 136, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2130, 857 Adsorbate Molecules, Total Energy: -1098593.76613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2130, 146 Adsorbate Molecules, Total Energy: -9306.71306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2140, 859 Adsorbate Molecules, Total Energy: -1107136.60008 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2140, 144 Adsorbate Molecules, Total Energy: -6449.10337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2150, 857 Adsorbate Molecules, Total Energy: -1098771.88432 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2150, 146 Adsorbate Molecules, Total Energy: -7029.13649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2160, 858 Adsorbate Molecules, Total Energy: -1101905.36737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2160, 145 Adsorbate Molecules, Total Energy: -8103.57288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2170, 864 Adsorbate Molecules, Total Energy: -1104724.52608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2170, 139 Adsorbate Molecules, Total Energy: -9739.51289 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2180, 852 Adsorbate Molecules, Total Energy: -1084828.93198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2180, 151 Adsorbate Molecules, Total Energy: -7569.92138 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2190, 847 Adsorbate Molecules, Total Energy: -1069396.81331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2190, 156 Adsorbate Molecules, Total Energy: -6032.46180 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2200, 841 Adsorbate Molecules, Total Energy: -1055872.48139 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2200, 162 Adsorbate Molecules, Total Energy: -6583.26349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2210, 848 Adsorbate Molecules, Total Energy: -1071230.21705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2210, 155 Adsorbate Molecules, Total Energy: -7753.13672 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2220, 857 Adsorbate Molecules, Total Energy: -1086648.84885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2220, 146 Adsorbate Molecules, Total Energy: -9081.84009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2230, 853 Adsorbate Molecules, Total Energy: -1088012.80095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2230, 150 Adsorbate Molecules, Total Energy: -9596.18591 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2240, 851 Adsorbate Molecules, Total Energy: -1089673.66540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2240, 152 Adsorbate Molecules, Total Energy: -9562.73467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2250, 851 Adsorbate Molecules, Total Energy: -1085618.62161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2250, 152 Adsorbate Molecules, Total Energy: -8497.54746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2260, 850 Adsorbate Molecules, Total Energy: -1088662.96226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2260, 153 Adsorbate Molecules, Total Energy: -10300.86152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2270, 855 Adsorbate Molecules, Total Energy: -1097795.29427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2270, 148 Adsorbate Molecules, Total Energy: -11276.35146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2280, 856 Adsorbate Molecules, Total Energy: -1109328.93293 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2280, 147 Adsorbate Molecules, Total Energy: -7052.22878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2290, 862 Adsorbate Molecules, Total Energy: -1114879.35350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2290, 141 Adsorbate Molecules, Total Energy: -9904.12842 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2300, 862 Adsorbate Molecules, Total Energy: -1114966.80062 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2300, 141 Adsorbate Molecules, Total Energy: -7439.43263 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2310, 869 Adsorbate Molecules, Total Energy: -1122300.44062 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 869, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2310, 134 Adsorbate Molecules, Total Energy: -8402.11462 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 134, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2320, 871 Adsorbate Molecules, Total Energy: -1130399.20642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 871, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2320, 132 Adsorbate Molecules, Total Energy: -7817.95267 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2330, 875 Adsorbate Molecules, Total Energy: -1144884.58947 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 875, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2330, 128 Adsorbate Molecules, Total Energy: -3843.46018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2340, 884 Adsorbate Molecules, Total Energy: -1155066.39222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2340, 119 Adsorbate Molecules, Total Energy: -2925.33783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2350, 871 Adsorbate Molecules, Total Energy: -1131834.13516 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 871, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2350, 132 Adsorbate Molecules, Total Energy: -7404.57549 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2360, 874 Adsorbate Molecules, Total Energy: -1143363.94706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 874, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2360, 129 Adsorbate Molecules, Total Energy: -3972.10762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2370, 860 Adsorbate Molecules, Total Energy: -1118434.25555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2370, 143 Adsorbate Molecules, Total Energy: -4706.96183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2380, 868 Adsorbate Molecules, Total Energy: -1127522.23735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 868, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2380, 135 Adsorbate Molecules, Total Energy: -5063.03173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2390, 854 Adsorbate Molecules, Total Energy: -1105042.20672 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2390, 149 Adsorbate Molecules, Total Energy: -8692.93594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2400, 861 Adsorbate Molecules, Total Energy: -1116161.63389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 861, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2400, 142 Adsorbate Molecules, Total Energy: -7707.15488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2410, 859 Adsorbate Molecules, Total Energy: -1101515.66847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2410, 144 Adsorbate Molecules, Total Energy: -5820.52036 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2420, 860 Adsorbate Molecules, Total Energy: -1103654.26370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2420, 143 Adsorbate Molecules, Total Energy: -5705.11454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2430, 858 Adsorbate Molecules, Total Energy: -1108579.87104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2430, 145 Adsorbate Molecules, Total Energy: -7722.55359 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2440, 861 Adsorbate Molecules, Total Energy: -1114012.91013 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 861, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2440, 142 Adsorbate Molecules, Total Energy: -6777.71965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 142, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2450, 859 Adsorbate Molecules, Total Energy: -1107479.79063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2450, 144 Adsorbate Molecules, Total Energy: -6464.16574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2460, 862 Adsorbate Molecules, Total Energy: -1120130.11690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2460, 141 Adsorbate Molecules, Total Energy: -6507.83891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2470, 866 Adsorbate Molecules, Total Energy: -1128647.63084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 866, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2470, 137 Adsorbate Molecules, Total Energy: -7196.34832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2480, 868 Adsorbate Molecules, Total Energy: -1139982.89402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 868, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2480, 135 Adsorbate Molecules, Total Energy: -7233.24658 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2490, 864 Adsorbate Molecules, Total Energy: -1132743.84717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2490, 139 Adsorbate Molecules, Total Energy: -5790.38385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2500, 866 Adsorbate Molecules, Total Energy: -1138156.75047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 866, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2500, 137 Adsorbate Molecules, Total Energy: -7195.08108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 137, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2510, 860 Adsorbate Molecules, Total Energy: -1127811.58873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2510, 143 Adsorbate Molecules, Total Energy: -5881.49046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2520, 850 Adsorbate Molecules, Total Energy: -1110544.42225 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2520, 153 Adsorbate Molecules, Total Energy: -9920.23607 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2530, 857 Adsorbate Molecules, Total Energy: -1120153.68245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2530, 146 Adsorbate Molecules, Total Energy: -6725.52467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2540, 852 Adsorbate Molecules, Total Energy: -1096362.17407 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2540, 151 Adsorbate Molecules, Total Energy: -9785.87911 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2550, 862 Adsorbate Molecules, Total Energy: -1114126.86202 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2550, 141 Adsorbate Molecules, Total Energy: -9074.71098 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2560, 864 Adsorbate Molecules, Total Energy: -1125022.64536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 864, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2560, 139 Adsorbate Molecules, Total Energy: -8411.11636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 139, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2570, 863 Adsorbate Molecules, Total Energy: -1124515.21255 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2570, 140 Adsorbate Molecules, Total Energy: -9126.17136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2580, 856 Adsorbate Molecules, Total Energy: -1102787.15842 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2580, 147 Adsorbate Molecules, Total Energy: -6885.36731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2590, 853 Adsorbate Molecules, Total Energy: -1112530.50376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2590, 150 Adsorbate Molecules, Total Energy: -8264.82002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2600, 859 Adsorbate Molecules, Total Energy: -1123501.47942 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2600, 144 Adsorbate Molecules, Total Energy: -11222.43059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2610, 863 Adsorbate Molecules, Total Energy: -1129542.81998 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2610, 140 Adsorbate Molecules, Total Energy: -6027.27637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2620, 845 Adsorbate Molecules, Total Energy: -1084830.47640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2620, 158 Adsorbate Molecules, Total Energy: -9733.89960 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2630, 845 Adsorbate Molecules, Total Energy: -1094710.74318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2630, 158 Adsorbate Molecules, Total Energy: -8137.54282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2640, 845 Adsorbate Molecules, Total Energy: -1092121.45977 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2640, 158 Adsorbate Molecules, Total Energy: -10079.07929 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2650, 838 Adsorbate Molecules, Total Energy: -1083331.64214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 838, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2650, 165 Adsorbate Molecules, Total Energy: -11885.37515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2660, 841 Adsorbate Molecules, Total Energy: -1085731.65295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2660, 162 Adsorbate Molecules, Total Energy: -8424.61881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2670, 846 Adsorbate Molecules, Total Energy: -1100456.62596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2670, 157 Adsorbate Molecules, Total Energy: -8120.97688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2680, 846 Adsorbate Molecules, Total Energy: -1106088.38118 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2680, 157 Adsorbate Molecules, Total Energy: -8748.58649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2690, 847 Adsorbate Molecules, Total Energy: -1103294.40216 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2690, 156 Adsorbate Molecules, Total Energy: -9527.20713 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2700, 852 Adsorbate Molecules, Total Energy: -1112977.83856 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2700, 151 Adsorbate Molecules, Total Energy: -8074.16651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2710, 850 Adsorbate Molecules, Total Energy: -1108004.84276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2710, 153 Adsorbate Molecules, Total Energy: -10605.17959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2720, 846 Adsorbate Molecules, Total Energy: -1091034.67159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2720, 157 Adsorbate Molecules, Total Energy: -12955.66320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2730, 846 Adsorbate Molecules, Total Energy: -1089283.13185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2730, 157 Adsorbate Molecules, Total Energy: -7602.24938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2740, 855 Adsorbate Molecules, Total Energy: -1105702.59261 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2740, 148 Adsorbate Molecules, Total Energy: -7233.31316 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2750, 855 Adsorbate Molecules, Total Energy: -1114158.96495 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2750, 148 Adsorbate Molecules, Total Energy: -8266.47641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2760, 843 Adsorbate Molecules, Total Energy: -1088075.06240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2760, 160 Adsorbate Molecules, Total Energy: -10905.23645 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2770, 849 Adsorbate Molecules, Total Energy: -1100284.73072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2770, 154 Adsorbate Molecules, Total Energy: -8693.51929 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2780, 842 Adsorbate Molecules, Total Energy: -1081626.58498 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2780, 161 Adsorbate Molecules, Total Energy: -10828.74975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2790, 838 Adsorbate Molecules, Total Energy: -1077270.71367 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 838, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2790, 165 Adsorbate Molecules, Total Energy: -12547.31757 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2800, 837 Adsorbate Molecules, Total Energy: -1074041.93090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2800, 166 Adsorbate Molecules, Total Energy: -9076.04329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2810, 841 Adsorbate Molecules, Total Energy: -1084243.50815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2810, 162 Adsorbate Molecules, Total Energy: -10035.99314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2820, 834 Adsorbate Molecules, Total Energy: -1066069.57850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 834, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2820, 169 Adsorbate Molecules, Total Energy: -12372.46787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2830, 845 Adsorbate Molecules, Total Energy: -1092172.75048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2830, 158 Adsorbate Molecules, Total Energy: -10427.38141 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2840, 853 Adsorbate Molecules, Total Energy: -1108506.54952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2840, 150 Adsorbate Molecules, Total Energy: -10120.19778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2850, 855 Adsorbate Molecules, Total Energy: -1110811.76090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2850, 148 Adsorbate Molecules, Total Energy: -7817.76234 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2860, 855 Adsorbate Molecules, Total Energy: -1111370.49552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2860, 148 Adsorbate Molecules, Total Energy: -5644.74007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2870, 852 Adsorbate Molecules, Total Energy: -1095962.41988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2870, 151 Adsorbate Molecules, Total Energy: -7950.79473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2880, 849 Adsorbate Molecules, Total Energy: -1103734.19697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2880, 154 Adsorbate Molecules, Total Energy: -8950.94462 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2890, 856 Adsorbate Molecules, Total Energy: -1114172.29667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2890, 147 Adsorbate Molecules, Total Energy: -5591.56348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2900, 849 Adsorbate Molecules, Total Energy: -1105382.75450 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2900, 154 Adsorbate Molecules, Total Energy: -8335.52946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2910, 849 Adsorbate Molecules, Total Energy: -1095318.36092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2910, 154 Adsorbate Molecules, Total Energy: -9576.18422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2920, 837 Adsorbate Molecules, Total Energy: -1068645.10212 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2920, 166 Adsorbate Molecules, Total Energy: -10612.02633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2930, 847 Adsorbate Molecules, Total Energy: -1093449.21204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2930, 156 Adsorbate Molecules, Total Energy: -8157.02714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2940, 846 Adsorbate Molecules, Total Energy: -1092112.34618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2940, 157 Adsorbate Molecules, Total Energy: -8735.43282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2950, 850 Adsorbate Molecules, Total Energy: -1095569.13898 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2950, 153 Adsorbate Molecules, Total Energy: -9930.37186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2960, 860 Adsorbate Molecules, Total Energy: -1118830.59874 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2960, 143 Adsorbate Molecules, Total Energy: -10081.88240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2970, 863 Adsorbate Molecules, Total Energy: -1116473.90538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 863, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2970, 140 Adsorbate Molecules, Total Energy: -6938.29665 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 140, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2980, 849 Adsorbate Molecules, Total Energy: -1087786.35252 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2980, 154 Adsorbate Molecules, Total Energy: -8345.57957 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2990, 852 Adsorbate Molecules, Total Energy: -1106840.19051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2990, 151 Adsorbate Molecules, Total Energy: -8306.90796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3000, 858 Adsorbate Molecules, Total Energy: -1113539.73629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3000, 145 Adsorbate Molecules, Total Energy: -8157.79218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3010, 855 Adsorbate Molecules, Total Energy: -1096457.99375 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3010, 148 Adsorbate Molecules, Total Energy: -5558.03519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3020, 848 Adsorbate Molecules, Total Energy: -1089549.09163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3020, 155 Adsorbate Molecules, Total Energy: -9375.56101 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3030, 852 Adsorbate Molecules, Total Energy: -1100872.24562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3030, 151 Adsorbate Molecules, Total Energy: -6100.61041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3040, 837 Adsorbate Molecules, Total Energy: -1076595.65893 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3040, 166 Adsorbate Molecules, Total Energy: -9351.15807 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3050, 842 Adsorbate Molecules, Total Energy: -1082949.34065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3050, 161 Adsorbate Molecules, Total Energy: -11238.91747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3060, 850 Adsorbate Molecules, Total Energy: -1103788.10240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3060, 153 Adsorbate Molecules, Total Energy: -9469.43073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3070, 847 Adsorbate Molecules, Total Energy: -1105756.05249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3070, 156 Adsorbate Molecules, Total Energy: -9897.82116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3080, 841 Adsorbate Molecules, Total Energy: -1096772.44029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3080, 162 Adsorbate Molecules, Total Energy: -9219.39466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3090, 839 Adsorbate Molecules, Total Energy: -1085932.88149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3090, 164 Adsorbate Molecules, Total Energy: -13287.90879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3100, 837 Adsorbate Molecules, Total Energy: -1082716.44688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3100, 166 Adsorbate Molecules, Total Energy: -12528.08101 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3110, 840 Adsorbate Molecules, Total Energy: -1082621.59236 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 840, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3110, 163 Adsorbate Molecules, Total Energy: -10895.25559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3120, 830 Adsorbate Molecules, Total Energy: -1060888.49448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 830, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3120, 173 Adsorbate Molecules, Total Energy: -14220.08940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 173, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3130, 845 Adsorbate Molecules, Total Energy: -1088738.62766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3130, 158 Adsorbate Molecules, Total Energy: -11478.38156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3140, 853 Adsorbate Molecules, Total Energy: -1099687.26909 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3140, 150 Adsorbate Molecules, Total Energy: -7433.34797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3150, 855 Adsorbate Molecules, Total Energy: -1105425.16887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3150, 148 Adsorbate Molecules, Total Energy: -7163.73085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3160, 857 Adsorbate Molecules, Total Energy: -1109153.03950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3160, 146 Adsorbate Molecules, Total Energy: -6827.52820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3170, 848 Adsorbate Molecules, Total Energy: -1087310.94422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3170, 155 Adsorbate Molecules, Total Energy: -10421.94200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3180, 859 Adsorbate Molecules, Total Energy: -1121793.34138 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3180, 144 Adsorbate Molecules, Total Energy: -7376.96384 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3190, 849 Adsorbate Molecules, Total Energy: -1110845.56715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3190, 154 Adsorbate Molecules, Total Energy: -9231.50048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3200, 856 Adsorbate Molecules, Total Energy: -1128766.89818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3200, 147 Adsorbate Molecules, Total Energy: -6584.65833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3210, 855 Adsorbate Molecules, Total Energy: -1119903.95035 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3210, 148 Adsorbate Molecules, Total Energy: -7876.40244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3220, 857 Adsorbate Molecules, Total Energy: -1120558.40719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3220, 146 Adsorbate Molecules, Total Energy: -8576.80905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3230, 849 Adsorbate Molecules, Total Energy: -1111132.87530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3230, 154 Adsorbate Molecules, Total Energy: -9473.49579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3240, 853 Adsorbate Molecules, Total Energy: -1123262.58007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3240, 150 Adsorbate Molecules, Total Energy: -8180.96840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3250, 846 Adsorbate Molecules, Total Energy: -1107374.71684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3250, 157 Adsorbate Molecules, Total Energy: -8117.75837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3260, 843 Adsorbate Molecules, Total Energy: -1095502.65324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3260, 160 Adsorbate Molecules, Total Energy: -8849.99243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3270, 840 Adsorbate Molecules, Total Energy: -1091803.93242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 840, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3270, 163 Adsorbate Molecules, Total Energy: -13547.00500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3280, 848 Adsorbate Molecules, Total Energy: -1113433.40727 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3280, 155 Adsorbate Molecules, Total Energy: -9748.09117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3290, 843 Adsorbate Molecules, Total Energy: -1117173.13378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3290, 160 Adsorbate Molecules, Total Energy: -10132.03453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3300, 855 Adsorbate Molecules, Total Energy: -1135618.53267 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3300, 148 Adsorbate Molecules, Total Energy: -7414.43989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3310, 856 Adsorbate Molecules, Total Energy: -1122310.69857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3310, 147 Adsorbate Molecules, Total Energy: -6509.34475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3320, 853 Adsorbate Molecules, Total Energy: -1114390.09539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3320, 150 Adsorbate Molecules, Total Energy: -7451.10117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3330, 838 Adsorbate Molecules, Total Energy: -1089913.68520 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 838, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3330, 165 Adsorbate Molecules, Total Energy: -7629.70379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 165, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3340, 846 Adsorbate Molecules, Total Energy: -1104017.11827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3340, 157 Adsorbate Molecules, Total Energy: -9702.37749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3350, 841 Adsorbate Molecules, Total Energy: -1097969.62723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3350, 162 Adsorbate Molecules, Total Energy: -8880.64410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3360, 842 Adsorbate Molecules, Total Energy: -1101590.13665 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3360, 161 Adsorbate Molecules, Total Energy: -10267.08946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3370, 833 Adsorbate Molecules, Total Energy: -1083495.58075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 833, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3370, 170 Adsorbate Molecules, Total Energy: -9691.90146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3380, 841 Adsorbate Molecules, Total Energy: -1105313.45371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3380, 162 Adsorbate Molecules, Total Energy: -9799.88060 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3390, 822 Adsorbate Molecules, Total Energy: -1052312.61830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 822, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3390, 181 Adsorbate Molecules, Total Energy: -12358.88766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 181, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3400, 833 Adsorbate Molecules, Total Energy: -1076425.54106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 833, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3400, 170 Adsorbate Molecules, Total Energy: -11378.92020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3410, 836 Adsorbate Molecules, Total Energy: -1087058.45970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 836, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3410, 167 Adsorbate Molecules, Total Energy: -9574.92051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 167, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3420, 837 Adsorbate Molecules, Total Energy: -1079024.76838 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3420, 166 Adsorbate Molecules, Total Energy: -10940.28988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3430, 854 Adsorbate Molecules, Total Energy: -1117813.20572 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3430, 149 Adsorbate Molecules, Total Energy: -7573.13309 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3440, 849 Adsorbate Molecules, Total Energy: -1093547.45325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3440, 154 Adsorbate Molecules, Total Energy: -8575.53823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3450, 843 Adsorbate Molecules, Total Energy: -1083473.67845 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3450, 160 Adsorbate Molecules, Total Energy: -10806.17093 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3460, 844 Adsorbate Molecules, Total Energy: -1082287.02776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 844, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3460, 159 Adsorbate Molecules, Total Energy: -8429.44045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3470, 841 Adsorbate Molecules, Total Energy: -1076567.12291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3470, 162 Adsorbate Molecules, Total Energy: -12469.48754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3480, 831 Adsorbate Molecules, Total Energy: -1054303.03011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 831, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3480, 172 Adsorbate Molecules, Total Energy: -11791.66059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 172, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3490, 837 Adsorbate Molecules, Total Energy: -1077095.76570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3490, 166 Adsorbate Molecules, Total Energy: -8572.48910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3500, 850 Adsorbate Molecules, Total Energy: -1111998.34804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3500, 153 Adsorbate Molecules, Total Energy: -7744.63542 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3510, 844 Adsorbate Molecules, Total Energy: -1110895.35531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 844, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3510, 159 Adsorbate Molecules, Total Energy: -8877.67447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3520, 847 Adsorbate Molecules, Total Energy: -1117130.77313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3520, 156 Adsorbate Molecules, Total Energy: -12461.84109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3530, 851 Adsorbate Molecules, Total Energy: -1117763.75706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3530, 152 Adsorbate Molecules, Total Energy: -9706.57173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3540, 848 Adsorbate Molecules, Total Energy: -1114945.94936 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3540, 155 Adsorbate Molecules, Total Energy: -9109.16243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3550, 847 Adsorbate Molecules, Total Energy: -1116067.77389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3550, 156 Adsorbate Molecules, Total Energy: -9443.02974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3560, 847 Adsorbate Molecules, Total Energy: -1114444.75939 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3560, 156 Adsorbate Molecules, Total Energy: -11357.67619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3570, 856 Adsorbate Molecules, Total Energy: -1125812.00177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3570, 147 Adsorbate Molecules, Total Energy: -7975.25781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3580, 851 Adsorbate Molecules, Total Energy: -1117122.29002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3580, 152 Adsorbate Molecules, Total Energy: -9025.05276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3590, 848 Adsorbate Molecules, Total Energy: -1111898.89031 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3590, 155 Adsorbate Molecules, Total Energy: -10028.77831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3600, 844 Adsorbate Molecules, Total Energy: -1096900.72849 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 844, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3600, 159 Adsorbate Molecules, Total Energy: -9342.40396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3610, 850 Adsorbate Molecules, Total Energy: -1107674.29691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3610, 153 Adsorbate Molecules, Total Energy: -6882.37011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3620, 849 Adsorbate Molecules, Total Energy: -1107504.77143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3620, 154 Adsorbate Molecules, Total Energy: -8896.72501 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3630, 851 Adsorbate Molecules, Total Energy: -1117275.70549 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3630, 152 Adsorbate Molecules, Total Energy: -7809.09194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3640, 849 Adsorbate Molecules, Total Energy: -1113551.37178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3640, 154 Adsorbate Molecules, Total Energy: -7043.66792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3650, 847 Adsorbate Molecules, Total Energy: -1115247.98505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3650, 156 Adsorbate Molecules, Total Energy: -7698.36009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3660, 851 Adsorbate Molecules, Total Energy: -1128599.38542 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3660, 152 Adsorbate Molecules, Total Energy: -8283.42218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3670, 843 Adsorbate Molecules, Total Energy: -1110297.22211 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3670, 160 Adsorbate Molecules, Total Energy: -10432.44511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3680, 845 Adsorbate Molecules, Total Energy: -1113887.37440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3680, 158 Adsorbate Molecules, Total Energy: -11311.06529 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3690, 856 Adsorbate Molecules, Total Energy: -1126114.90751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3690, 147 Adsorbate Molecules, Total Energy: -8162.48231 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3700, 862 Adsorbate Molecules, Total Energy: -1137260.57857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 862, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3700, 141 Adsorbate Molecules, Total Energy: -7583.48424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 141, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3710, 854 Adsorbate Molecules, Total Energy: -1126643.76765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3710, 149 Adsorbate Molecules, Total Energy: -9625.08346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3720, 868 Adsorbate Molecules, Total Energy: -1154938.17386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 868, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3720, 135 Adsorbate Molecules, Total Energy: -6934.52498 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 135, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3730, 873 Adsorbate Molecules, Total Energy: -1164625.72633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 873, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3730, 130 Adsorbate Molecules, Total Energy: -7817.58252 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3740, 859 Adsorbate Molecules, Total Energy: -1133928.42380 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3740, 144 Adsorbate Molecules, Total Energy: -8613.80082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3750, 856 Adsorbate Molecules, Total Energy: -1126244.88406 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3750, 147 Adsorbate Molecules, Total Energy: -7377.66690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3760, 849 Adsorbate Molecules, Total Energy: -1108003.72462 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3760, 154 Adsorbate Molecules, Total Energy: -12095.60325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3770, 852 Adsorbate Molecules, Total Energy: -1119919.80739 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3770, 151 Adsorbate Molecules, Total Energy: -9806.54035 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3780, 843 Adsorbate Molecules, Total Energy: -1110537.86815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3780, 160 Adsorbate Molecules, Total Energy: -10036.96990 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3790, 851 Adsorbate Molecules, Total Energy: -1125128.31692 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3790, 152 Adsorbate Molecules, Total Energy: -9553.08472 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3800, 857 Adsorbate Molecules, Total Energy: -1149379.78461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3800, 146 Adsorbate Molecules, Total Energy: -9846.02511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3810, 856 Adsorbate Molecules, Total Energy: -1137462.87151 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3810, 147 Adsorbate Molecules, Total Energy: -7694.02943 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3820, 851 Adsorbate Molecules, Total Energy: -1137330.85698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3820, 152 Adsorbate Molecules, Total Energy: -10150.34310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3830, 857 Adsorbate Molecules, Total Energy: -1156534.62270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3830, 146 Adsorbate Molecules, Total Energy: -8627.38392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3840, 857 Adsorbate Molecules, Total Energy: -1144856.64441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3840, 146 Adsorbate Molecules, Total Energy: -7495.08538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3850, 842 Adsorbate Molecules, Total Energy: -1133527.91422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3850, 161 Adsorbate Molecules, Total Energy: -9708.71158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3860, 849 Adsorbate Molecules, Total Energy: -1144893.47270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3860, 154 Adsorbate Molecules, Total Energy: -7145.41323 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3870, 852 Adsorbate Molecules, Total Energy: -1145757.17374 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3870, 151 Adsorbate Molecules, Total Energy: -6183.59791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3880, 851 Adsorbate Molecules, Total Energy: -1136898.98889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3880, 152 Adsorbate Molecules, Total Energy: -10994.53177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3890, 847 Adsorbate Molecules, Total Energy: -1121472.12204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3890, 156 Adsorbate Molecules, Total Energy: -9100.64822 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3900, 854 Adsorbate Molecules, Total Energy: -1139018.85140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3900, 149 Adsorbate Molecules, Total Energy: -7371.04899 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3910, 848 Adsorbate Molecules, Total Energy: -1130779.47354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3910, 155 Adsorbate Molecules, Total Energy: -8758.64164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3920, 845 Adsorbate Molecules, Total Energy: -1124368.13308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3920, 158 Adsorbate Molecules, Total Energy: -7340.64151 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3930, 841 Adsorbate Molecules, Total Energy: -1131172.43432 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3930, 162 Adsorbate Molecules, Total Energy: -10379.78526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3940, 843 Adsorbate Molecules, Total Energy: -1130356.08177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3940, 160 Adsorbate Molecules, Total Energy: -9414.66421 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3950, 848 Adsorbate Molecules, Total Energy: -1130897.65573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3950, 155 Adsorbate Molecules, Total Energy: -9103.36868 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3960, 842 Adsorbate Molecules, Total Energy: -1119603.30967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3960, 161 Adsorbate Molecules, Total Energy: -9753.96647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3970, 839 Adsorbate Molecules, Total Energy: -1111890.22536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3970, 164 Adsorbate Molecules, Total Energy: -10417.31818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3980, 845 Adsorbate Molecules, Total Energy: -1124637.21028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3980, 158 Adsorbate Molecules, Total Energy: -11484.95617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3990, 852 Adsorbate Molecules, Total Energy: -1133092.57239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3990, 151 Adsorbate Molecules, Total Energy: -10072.16753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4000, 847 Adsorbate Molecules, Total Energy: -1134628.82467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4000, 156 Adsorbate Molecules, Total Energy: -8500.00279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4010, 844 Adsorbate Molecules, Total Energy: -1125349.92545 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 844, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4010, 159 Adsorbate Molecules, Total Energy: -8991.85441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4020, 843 Adsorbate Molecules, Total Energy: -1119563.22226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4020, 160 Adsorbate Molecules, Total Energy: -10329.42349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4030, 852 Adsorbate Molecules, Total Energy: -1147724.02599 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4030, 151 Adsorbate Molecules, Total Energy: -6999.65749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4040, 846 Adsorbate Molecules, Total Energy: -1136145.91264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4040, 157 Adsorbate Molecules, Total Energy: -9876.17857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4050, 860 Adsorbate Molecules, Total Energy: -1172527.73583 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 860, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4050, 143 Adsorbate Molecules, Total Energy: -6731.62696 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 143, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4060, 858 Adsorbate Molecules, Total Energy: -1162531.37769 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 858, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4060, 145 Adsorbate Molecules, Total Energy: -4771.61730 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 145, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4070, 845 Adsorbate Molecules, Total Energy: -1134666.99941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4070, 158 Adsorbate Molecules, Total Energy: -8931.12234 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4080, 846 Adsorbate Molecules, Total Energy: -1142592.88388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4080, 157 Adsorbate Molecules, Total Energy: -9105.28354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4090, 849 Adsorbate Molecules, Total Energy: -1153466.93472 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4090, 154 Adsorbate Molecules, Total Energy: -12029.77356 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4100, 856 Adsorbate Molecules, Total Energy: -1162103.53291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 856, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4100, 147 Adsorbate Molecules, Total Energy: -10441.15136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 147, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4110, 855 Adsorbate Molecules, Total Energy: -1152320.28373 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 855, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4110, 148 Adsorbate Molecules, Total Energy: -10724.91821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 148 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 148, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4120, 850 Adsorbate Molecules, Total Energy: -1133206.12662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4120, 153 Adsorbate Molecules, Total Energy: -7481.21293 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4130, 851 Adsorbate Molecules, Total Energy: -1132868.74935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 851, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4130, 152 Adsorbate Molecules, Total Energy: -8318.09078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 152, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4140, 853 Adsorbate Molecules, Total Energy: -1140777.31475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 853, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4140, 150 Adsorbate Molecules, Total Energy: -9586.74329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 150 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 150, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4150, 857 Adsorbate Molecules, Total Energy: -1153976.39486 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 857, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4150, 146 Adsorbate Molecules, Total Energy: -8195.07163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 146, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4160, 854 Adsorbate Molecules, Total Energy: -1149175.77620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 854, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4160, 149 Adsorbate Molecules, Total Energy: -10433.26210 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 149 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 149, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4170, 848 Adsorbate Molecules, Total Energy: -1131179.96248 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4170, 155 Adsorbate Molecules, Total Energy: -9179.59717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4180, 849 Adsorbate Molecules, Total Energy: -1135826.43025 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4180, 154 Adsorbate Molecules, Total Energy: -10177.35977 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4190, 839 Adsorbate Molecules, Total Energy: -1113419.64356 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4190, 164 Adsorbate Molecules, Total Energy: -10902.16095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4200, 842 Adsorbate Molecules, Total Energy: -1105295.88684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4200, 161 Adsorbate Molecules, Total Energy: -8527.74434 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4210, 846 Adsorbate Molecules, Total Energy: -1115147.15788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4210, 157 Adsorbate Molecules, Total Energy: -7080.78959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4220, 845 Adsorbate Molecules, Total Energy: -1114500.65314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 845, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4220, 158 Adsorbate Molecules, Total Energy: -9122.94105 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 158 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 158, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4230, 843 Adsorbate Molecules, Total Energy: -1106692.20118 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4230, 160 Adsorbate Molecules, Total Energy: -9605.75146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4240, 834 Adsorbate Molecules, Total Energy: -1088731.40685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 834, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4240, 169 Adsorbate Molecules, Total Energy: -10462.62287 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4250, 839 Adsorbate Molecules, Total Energy: -1096068.06709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4250, 164 Adsorbate Molecules, Total Energy: -13186.54732 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4260, 833 Adsorbate Molecules, Total Energy: -1093815.33573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 833, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4260, 170 Adsorbate Molecules, Total Energy: -11125.15977 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4270, 822 Adsorbate Molecules, Total Energy: -1059919.56099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 822, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4270, 181 Adsorbate Molecules, Total Energy: -15205.36008 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 181, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4280, 827 Adsorbate Molecules, Total Energy: -1074414.25345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 827, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4280, 176 Adsorbate Molecules, Total Energy: -10862.56551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4290, 827 Adsorbate Molecules, Total Energy: -1075220.47248 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 827, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4290, 176 Adsorbate Molecules, Total Energy: -10851.92558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4300, 827 Adsorbate Molecules, Total Energy: -1087835.59184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 827, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4300, 176 Adsorbate Molecules, Total Energy: -11906.17250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4310, 828 Adsorbate Molecules, Total Energy: -1097146.23808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 828, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4310, 175 Adsorbate Molecules, Total Energy: -10132.38056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4320, 829 Adsorbate Molecules, Total Energy: -1094198.52362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 829, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4320, 174 Adsorbate Molecules, Total Energy: -13412.99388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4330, 833 Adsorbate Molecules, Total Energy: -1107832.67457 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 833, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4330, 170 Adsorbate Molecules, Total Energy: -11162.35934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4340, 840 Adsorbate Molecules, Total Energy: -1127600.91598 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 840, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4340, 163 Adsorbate Molecules, Total Energy: -11827.85809 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4350, 840 Adsorbate Molecules, Total Energy: -1122621.15682 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 840, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4350, 163 Adsorbate Molecules, Total Energy: -9443.59399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4360, 842 Adsorbate Molecules, Total Energy: -1126003.83038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4360, 161 Adsorbate Molecules, Total Energy: -9383.85319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4370, 846 Adsorbate Molecules, Total Energy: -1132603.81699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4370, 157 Adsorbate Molecules, Total Energy: -9973.32032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4380, 841 Adsorbate Molecules, Total Energy: -1119833.73194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4380, 162 Adsorbate Molecules, Total Energy: -11200.68158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4390, 841 Adsorbate Molecules, Total Energy: -1126285.84304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4390, 162 Adsorbate Molecules, Total Energy: -7896.04610 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4400, 833 Adsorbate Molecules, Total Energy: -1103326.99538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 833, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4400, 170 Adsorbate Molecules, Total Energy: -10528.66643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 170, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4410, 841 Adsorbate Molecules, Total Energy: -1116841.83356 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4410, 162 Adsorbate Molecules, Total Energy: -9164.04966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4420, 841 Adsorbate Molecules, Total Energy: -1108468.02733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4420, 162 Adsorbate Molecules, Total Energy: -8786.73991 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4430, 848 Adsorbate Molecules, Total Energy: -1129999.39382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4430, 155 Adsorbate Molecules, Total Energy: -8240.61244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4440, 839 Adsorbate Molecules, Total Energy: -1106039.62310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4440, 164 Adsorbate Molecules, Total Energy: -13066.23913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4450, 826 Adsorbate Molecules, Total Energy: -1077105.71861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 826, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4450, 177 Adsorbate Molecules, Total Energy: -10336.27557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 177, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4460, 829 Adsorbate Molecules, Total Energy: -1079557.90043 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 829, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4460, 174 Adsorbate Molecules, Total Energy: -10655.73680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4470, 827 Adsorbate Molecules, Total Energy: -1069747.03342 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 827, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4470, 176 Adsorbate Molecules, Total Energy: -12486.75388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 176, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4480, 839 Adsorbate Molecules, Total Energy: -1097005.13141 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4480, 164 Adsorbate Molecules, Total Energy: -10349.35627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4490, 844 Adsorbate Molecules, Total Energy: -1106989.74343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 844, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4490, 159 Adsorbate Molecules, Total Energy: -11851.38798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4500, 834 Adsorbate Molecules, Total Energy: -1091602.95449 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 834, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4500, 169 Adsorbate Molecules, Total Energy: -12301.70612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4510, 843 Adsorbate Molecules, Total Energy: -1113150.55641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4510, 160 Adsorbate Molecules, Total Energy: -8970.37430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4520, 842 Adsorbate Molecules, Total Energy: -1112658.61507 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4520, 161 Adsorbate Molecules, Total Energy: -8296.00907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4530, 846 Adsorbate Molecules, Total Energy: -1132840.11611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4530, 157 Adsorbate Molecules, Total Energy: -7372.44176 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4540, 859 Adsorbate Molecules, Total Energy: -1160726.44117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4540, 144 Adsorbate Molecules, Total Energy: -6099.07792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4550, 859 Adsorbate Molecules, Total Energy: -1162793.96149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 859, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4550, 144 Adsorbate Molecules, Total Energy: -5792.53060 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 144, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4560, 850 Adsorbate Molecules, Total Energy: -1144514.78109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4560, 153 Adsorbate Molecules, Total Energy: -10235.60540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4570, 848 Adsorbate Molecules, Total Energy: -1133549.92037 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4570, 155 Adsorbate Molecules, Total Energy: -7372.14034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4580, 850 Adsorbate Molecules, Total Energy: -1136349.84306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 850 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 850, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4580, 153 Adsorbate Molecules, Total Energy: -8006.72079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 153 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 153, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4590, 847 Adsorbate Molecules, Total Energy: -1136174.28400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4590, 156 Adsorbate Molecules, Total Energy: -10793.87167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4600, 840 Adsorbate Molecules, Total Energy: -1107826.30844 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 840, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4600, 163 Adsorbate Molecules, Total Energy: -12351.96486 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4610, 843 Adsorbate Molecules, Total Energy: -1119585.34199 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 843, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4610, 160 Adsorbate Molecules, Total Energy: -7580.72392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 160, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4620, 841 Adsorbate Molecules, Total Energy: -1115307.09840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4620, 162 Adsorbate Molecules, Total Energy: -8472.06302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4630, 835 Adsorbate Molecules, Total Energy: -1107400.29862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 835, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4630, 168 Adsorbate Molecules, Total Energy: -9652.10298 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 168, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4640, 835 Adsorbate Molecules, Total Energy: -1104173.00700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 835, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4640, 168 Adsorbate Molecules, Total Energy: -10926.09088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 168, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4650, 829 Adsorbate Molecules, Total Energy: -1082043.98003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 829, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4650, 174 Adsorbate Molecules, Total Energy: -8108.21179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 174, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4660, 837 Adsorbate Molecules, Total Energy: -1101352.10497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4660, 166 Adsorbate Molecules, Total Energy: -12857.06443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4670, 839 Adsorbate Molecules, Total Energy: -1104732.53906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4670, 164 Adsorbate Molecules, Total Energy: -10374.39267 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4680, 832 Adsorbate Molecules, Total Energy: -1078145.29177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 832, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4680, 171 Adsorbate Molecules, Total Energy: -8034.04206 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 171, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4690, 836 Adsorbate Molecules, Total Energy: -1100437.68030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 836, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4690, 167 Adsorbate Molecules, Total Energy: -11656.80860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 167, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4700, 832 Adsorbate Molecules, Total Energy: -1091254.36149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 832, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4700, 171 Adsorbate Molecules, Total Energy: -12296.86941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 171, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4710, 823 Adsorbate Molecules, Total Energy: -1080264.46851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 823, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4710, 180 Adsorbate Molecules, Total Energy: -12143.91182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 180, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4720, 840 Adsorbate Molecules, Total Energy: -1112545.47992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 840, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4720, 163 Adsorbate Molecules, Total Energy: -7381.65125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4730, 842 Adsorbate Molecules, Total Energy: -1122720.49897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4730, 161 Adsorbate Molecules, Total Energy: -10294.33108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4740, 846 Adsorbate Molecules, Total Energy: -1144167.34211 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4740, 157 Adsorbate Molecules, Total Energy: -6918.86888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4750, 849 Adsorbate Molecules, Total Energy: -1151988.18745 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 849, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4750, 154 Adsorbate Molecules, Total Energy: -10428.51139 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 154 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 154, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4760, 841 Adsorbate Molecules, Total Energy: -1144369.92852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4760, 162 Adsorbate Molecules, Total Energy: -10930.67284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4770, 835 Adsorbate Molecules, Total Energy: -1137346.05045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 835, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4770, 168 Adsorbate Molecules, Total Energy: -10913.21735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 168, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4780, 828 Adsorbate Molecules, Total Energy: -1123206.66376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 828, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4780, 175 Adsorbate Molecules, Total Energy: -8138.77709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 175, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4790, 842 Adsorbate Molecules, Total Energy: -1138260.14888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 842, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4790, 161 Adsorbate Molecules, Total Energy: -8978.98209 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 161, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4800, 839 Adsorbate Molecules, Total Energy: -1135763.29767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4800, 164 Adsorbate Molecules, Total Energy: -11661.25684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4810, 844 Adsorbate Molecules, Total Energy: -1151686.90918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 844, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4810, 159 Adsorbate Molecules, Total Energy: -12108.33117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 159, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4820, 847 Adsorbate Molecules, Total Energy: -1154730.49443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 847, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4820, 156 Adsorbate Molecules, Total Energy: -8596.43500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 156, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4830, 852 Adsorbate Molecules, Total Energy: -1167759.01363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 852, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4830, 151 Adsorbate Molecules, Total Energy: -8168.28094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 151, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4840, 846 Adsorbate Molecules, Total Energy: -1156532.26964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 846, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4840, 157 Adsorbate Molecules, Total Energy: -8931.95647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 157, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4850, 839 Adsorbate Molecules, Total Energy: -1136090.72920 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4850, 164 Adsorbate Molecules, Total Energy: -8055.48320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4860, 836 Adsorbate Molecules, Total Energy: -1131630.36746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 836, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4860, 167 Adsorbate Molecules, Total Energy: -9328.42823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 167, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4870, 834 Adsorbate Molecules, Total Energy: -1121315.65865 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 834, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4870, 169 Adsorbate Molecules, Total Energy: -8461.76902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 169, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4880, 836 Adsorbate Molecules, Total Energy: -1133074.68680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 836, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4880, 167 Adsorbate Molecules, Total Energy: -8758.84177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 167, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4890, 840 Adsorbate Molecules, Total Energy: -1150612.83800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 840, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4890, 163 Adsorbate Molecules, Total Energy: -9331.39940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4900, 839 Adsorbate Molecules, Total Energy: -1144628.00079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 839, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4900, 164 Adsorbate Molecules, Total Energy: -10409.50766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 164, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4910, 830 Adsorbate Molecules, Total Energy: -1126509.84861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 830, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4910, 173 Adsorbate Molecules, Total Energy: -11208.88045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 173, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4920, 840 Adsorbate Molecules, Total Energy: -1142521.43792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 840, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4920, 163 Adsorbate Molecules, Total Energy: -11653.60563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 163, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4930, 848 Adsorbate Molecules, Total Energy: -1154919.49695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 848, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4930, 155 Adsorbate Molecules, Total Energy: -10231.67059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 155, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4940, 837 Adsorbate Molecules, Total Energy: -1115769.97548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4940, 166 Adsorbate Molecules, Total Energy: -10378.11573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4950, 841 Adsorbate Molecules, Total Energy: -1138371.83822 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 841, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4950, 162 Adsorbate Molecules, Total Energy: -9627.27931 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 162, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4960, 831 Adsorbate Molecules, Total Energy: -1112877.49694 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 831, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4960, 172 Adsorbate Molecules, Total Energy: -10215.79584 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 172, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4970, 837 Adsorbate Molecules, Total Energy: -1131009.64697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4970, 166 Adsorbate Molecules, Total Energy: -12025.44184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4980, 837 Adsorbate Molecules, Total Energy: -1125372.49624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 837, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4980, 166 Adsorbate Molecules, Total Energy: -12101.28032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 166, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4990, 819 Adsorbate Molecules, Total Energy: -1086545.80833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 819, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4990, 184 Adsorbate Molecules, Total Energy: -9353.52439 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 184, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 2020666 +Translation Accepted: 27007 +Max Translation: 1.4716790499, 1.4716790499, 1.4716790499 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 2023845 +Rotation Accepted: 787525 +Max Rotation: 0.2413602248, 0.2413602248, 0.2413602248 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 2128701 +Reinsertion Accepted: 24977 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) ========= +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 1000, Average: 59.62778 +BLOCK [1], Blocksize: 1000, Average: 46.25862 +BLOCK [2], Blocksize: 1000, Average: 48.94706 +BLOCK [3], Blocksize: 1000, Average: 75.44578 +BLOCK [4], Blocksize: 1000, Average: 62.57916 +Overall: Average: 58.57168, ErrorBar: 20.90274 +----------------------------- +============================================================== +=================== BLOCK AVERAGES (LOADING: # MOLECULES)============= +COMPONENT [0] (Empty-Box.cif) +BLOCK [0], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +Overall: Average: 1.00000, ErrorBar: 0.00000 +---------------------------------------------------------- +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 1000, Average: 860.21600, ErrorBar: 18.42860 +BLOCK [1], Blocksize: 1000, Average: 861.29800, ErrorBar: 19.92538 +BLOCK [2], Blocksize: 1000, Average: 854.31400, ErrorBar: 19.95188 +BLOCK [3], Blocksize: 1000, Average: 847.82900, ErrorBar: 16.58430 +BLOCK [4], Blocksize: 1000, Average: 840.83200, ErrorBar: 17.63743 +Overall: Average: 852.89780, ErrorBar: 15.42469 +---------------------------------------------------------- +====================================================================== +=====================BLOCK AVERAGES (LOADING: mg/g)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 1000, Average: -nan, ErrorBar: -nan +BLOCK [1], Blocksize: 1000, Average: -nan, ErrorBar: -nan +BLOCK [2], Blocksize: 1000, Average: -nan, ErrorBar: -nan +BLOCK [3], Blocksize: 1000, Average: -nan, ErrorBar: -nan +BLOCK [4], Blocksize: 1000, Average: -nan, ErrorBar: -nan +Overall: Average: -nan, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 1000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: mol/kg)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 1000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 1000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: g/L)============= +COMPONENT [1] (CO2) +Total Unit Cells 59319 +BLOCK [0], Blocksize: 1000, Average: 1077.98130, ErrorBar: 23.86572 +BLOCK [1], Blocksize: 1000, Average: 1070.21194, ErrorBar: 23.17534 +BLOCK [2], Blocksize: 1000, Average: 1069.38464, ErrorBar: 20.05263 +BLOCK [3], Blocksize: 1000, Average: 1081.14311, ErrorBar: 23.67122 +BLOCK [4], Blocksize: 1000, Average: 1097.16559, ErrorBar: 28.46864 +Overall: Average: 1079.17732, ErrorBar: 20.10268 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (VOLUME Å^3)================ +BLOCK [0], Blocksize: 1000, Average: 58306.67252, ErrorBar: 1374.93622 +BLOCK [1], Blocksize: 1000, Average: 58802.15858, ErrorBar: 1220.90608 +BLOCK [2], Blocksize: 1000, Average: 58369.80907, ErrorBar: 1257.10528 +BLOCK [3], Blocksize: 1000, Average: 57298.58000, ErrorBar: 1193.79934 +BLOCK [4], Blocksize: 1000, Average: 55997.57309, ErrorBar: 1303.48637 +Overall: Average: 57754.95865, ErrorBar: 2015.09154 +---------------------------------------------------------- +============================================================== +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 319729 +Translation Accepted: 236014 +Max Translation: 5.0000000000, 5.0000000000, 5.0000000000 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 318322 +Rotation Accepted: 277883 +Max Rotation: 1.3892224568, 1.3892224568, 1.3892224568 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 340051 +Reinsertion Accepted: 255111 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) ========= +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 1000, Average: -3.74421 +BLOCK [1], Blocksize: 1000, Average: -3.80364 +BLOCK [2], Blocksize: 1000, Average: -3.93217 +BLOCK [3], Blocksize: 1000, Average: -4.11596 +BLOCK [4], Blocksize: 1000, Average: -3.99517 +Overall: Average: -3.91823, ErrorBar: 0.26627 +----------------------------- +============================================================== +=================== BLOCK AVERAGES (LOADING: # MOLECULES)============= +COMPONENT [0] (Empty-Box.cif) +BLOCK [0], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 1000, Average: 1.00000, ErrorBar: 0.00000 +Overall: Average: 1.00000, ErrorBar: 0.00000 +---------------------------------------------------------- +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 1000, Average: 142.78400, ErrorBar: 18.42860 +BLOCK [1], Blocksize: 1000, Average: 141.70200, ErrorBar: 19.92538 +BLOCK [2], Blocksize: 1000, Average: 148.68600, ErrorBar: 19.95188 +BLOCK [3], Blocksize: 1000, Average: 155.17100, ErrorBar: 16.58430 +BLOCK [4], Blocksize: 1000, Average: 162.16800, ErrorBar: 17.63743 +Overall: Average: 150.10220, ErrorBar: 15.42469 +---------------------------------------------------------- +====================================================================== +=====================BLOCK AVERAGES (LOADING: mg/g)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 1000, Average: -nan, ErrorBar: -nan +BLOCK [1], Blocksize: 1000, Average: -nan, ErrorBar: -nan +BLOCK [2], Blocksize: 1000, Average: -nan, ErrorBar: -nan +BLOCK [3], Blocksize: 1000, Average: -nan, ErrorBar: -nan +BLOCK [4], Blocksize: 1000, Average: -nan, ErrorBar: -nan +Overall: Average: -nan, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 1000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: mol/kg)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 1000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 1000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 1000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: g/L)============= +COMPONENT [1] (CO2) +Total Unit Cells 357911 +BLOCK [0], Blocksize: 1000, Average: 29.06308, ErrorBar: 3.70123 +BLOCK [1], Blocksize: 1000, Average: 28.88274, ErrorBar: 4.01058 +BLOCK [2], Blocksize: 1000, Average: 30.26933, ErrorBar: 3.99471 +BLOCK [3], Blocksize: 1000, Average: 31.49676, ErrorBar: 3.32607 +BLOCK [4], Blocksize: 1000, Average: 32.79867, ErrorBar: 3.53212 +Overall: Average: 30.50212, ErrorBar: 2.96794 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (VOLUME Å^3)================ +BLOCK [0], Blocksize: 1000, Average: 358923.32748, ErrorBar: 1374.93622 +BLOCK [1], Blocksize: 1000, Average: 358427.84142, ErrorBar: 1220.90608 +BLOCK [2], Blocksize: 1000, Average: 358860.19093, ErrorBar: 1257.10528 +BLOCK [3], Blocksize: 1000, Average: 359931.42000, ErrorBar: 1193.79934 +BLOCK [4], Blocksize: 1000, Average: 361232.42691, ErrorBar: 1303.48637 +Overall: Average: 359475.04135, ErrorBar: 2015.09154 +---------------------------------------------------------- +============================================================== +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 233936 +GIBBS VOLUME MOVE ACCEPTED: 5368 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 2464393 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 129053 +====================================================================== +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 233936 +GIBBS VOLUME MOVE ACCEPTED: 5368 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 2464393 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 129053 +====================================================================== +Work took 1654.430782 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -810637.70574; Real: -287772.12962 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -810637.70574, Real: -287772.12962 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 5152.51374, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 10020434.04254 (12051819.36620 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 10007318.70873 (12036045.23572 kJ/mol) +HostEwald took 0.03583 sec +Ewald Summation (total energy) on the CPU took 0.03583 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 2601, GPU WV: 2601 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 7.42107 -5.94813, GPU: 7.42107 -5.94813 +Wave Vector 7, CPU: -0.89551 -0.09693, GPU: -0.89551 -0.09693 +Wave Vector 8, CPU: 3.62070 -4.49563, GPU: 3.62070 -4.49563 +Wave Vector 9, CPU: 8.80018 3.56866, GPU: 8.80018 3.56866 +There is a difference in GPU/CPU WaveVector at position 11: CPU: 0.00000 0.00000, GPU: 5.56831 -2.08690 +There is a difference in GPU/CPU WaveVector at position 30: CPU: 0.00000 0.00000, GPU: -3.60238 -8.01265 +There is a difference in GPU/CPU WaveVector at position 31: CPU: 0.00000 0.00000, GPU: -4.47785 5.04796 +There is a difference in GPU/CPU WaveVector at position 32: CPU: 0.00000 0.00000, GPU: 0.07324 6.67405 +There is a difference in GPU/CPU WaveVector at position 33: CPU: 0.00000 0.00000, GPU: -2.32631 2.97841 +There is a difference in GPU/CPU WaveVector at position 48: CPU: 0.00000 0.00000, GPU: 3.01649 -0.02333 +There is a difference in GPU/CPU WaveVector at position 49: CPU: 0.00000 0.00000, GPU: 2.39454 3.04703 +There is a difference in GPU/CPU WaveVector at position 50: CPU: 0.00000 0.00000, GPU: -3.00438 -1.65696 +There is a difference in GPU/CPU WaveVector at position 51: CPU: 0.00000 0.00000, GPU: -4.35362 3.67508 +More than 10 WaveVectors mismatch. + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00085 secs +Ewald Summation (total energy) on the GPU took 0.00040 secs +Total GPU Energy: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -810637.70574, GGReal: -287772.12962, HHEwaldE: 0.00 000, + HGEwaldE: 0.00000, + GGEwaldE: -7962.82008, TailE: -9891.93756, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [1] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -7079.39627; Real: -1927.78298 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -7079.39627, Real: -1927.78298 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 2827.86468, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 2103203.28517 (2529573.66673 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 2100450.48893 (2526262.81184 kJ/mol) +HostEwald took 0.05456 sec +Ewald Summation (total energy) on the CPU took 0.05456 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 18513, GPU WV: 18513 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00035 secs +Ewald Summation (total energy) on the GPU took 0.00026 secs +Total GPU Energy: +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: -7079.39627, GGReal: -1927.78298, HHEwaldE: 0.00000, + HGEwaldE: 0.00000, + GGEwaldE: 75.06844, TailE: -66.06849, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 805510.61821 (968807.18210 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -110548.90132 (-132959.84826 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -4865.40857 (-5851.74504 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -9675.02135 (-11636.38313 [K]) +Total Energy: 680421.28697 (818359.20567 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 805510.61821 (968807.18210 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -110548.90132 (-132959.84826 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -4865.40857 (-5851.74504 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -9675.02135 (-11636.38313 [K]) +Total Energy: 680421.28697 (818359.20567 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 805510.61821 (968807.18210 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -110548.90132 (-132959.84826 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -4865.40857 (-5851.74504 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -9675.02135 (-11636.38313 [K]) +Total Energy: 680421.28697 (818359.20567 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -810637.70574 (-974973.65479 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -287772.12962 (-346110.52875 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -7962.82008 (-9577.07708 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -9891.93756 (-11897.27353 [K]) +Total Energy: -1116264.59300 (-1342558.53415 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -1616148.32395 (-1943780.83689 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -177223.22830 (-213150.68049 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -3097.41151 (-3725.33204 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -216.91621 (-260.89040 [K]) +Total Energy: -1796685.87997 (-2160917.73982 [K]) +======================================================================== + *** CHECK DELTA_E (RUNNING FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -1616148.32395 (-1943780.83689 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -177223.22830 (-213150.68049 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -3097.41151 (-3725.33204 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -216.91621 (-260.89040 [K]) +Total Energy: -1796685.87997 (-2160917.73982 [K]) +======================================================================== + *** ENERGY DRIFT (CPU FINAL - RUNNING FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** GPU DRIFT (GPU FINAL - CPU FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -0.00000 (-0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -0.00000 (-0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -1619438.98370 (-1947738.59329 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -172631.52458 (-207628.12692 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -285.03372 (-342.81697 [K]) +Total Energy: -1792355.54200 (-2155709.53718 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 10221.21333 (12293.30150 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 4260.39846 (5124.08469 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 103.64971 (124.66202 [K]) +Total Energy: 14585.26150 (17542.04821 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +======================== ENERGY SUMMARY (Simulation 1) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -5335.94531 (-6417.67101 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -1194.44778 (-1436.59136 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 150.05623 (180.47628 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -50.36692 (-60.57752 [K]) +Total Energy: -6430.70378 (-7734.36361 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -5335.94531 (-6417.67101 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -1194.44778 (-1436.59136 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 150.05623 (180.47628 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -50.36692 (-60.57752 [K]) +Total Energy: -6430.70378 (-7734.36361 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -5335.94531 (-6417.67101 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -1194.44778 (-1436.59136 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 150.05623 (180.47628 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -50.36692 (-60.57752 [K]) +Total Energy: -6430.70378 (-7734.36361 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -7079.39627 (-8514.56181 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -1927.78298 (-2318.59141 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 75.06844 (90.28664 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -66.06849 (-79.46218 [K]) +Total Energy: -8998.17930 (-10822.32876 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -1743.45095 (-2096.89080 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -733.33520 (-882.00006 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -74.98779 (-90.18963 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -15.70157 (-18.88466 [K]) +Total Energy: -2567.47551 (-3087.96515 [K]) +======================================================================== + *** CHECK DELTA_E (RUNNING FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -1743.45095 (-2096.89080 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -733.33520 (-882.00006 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -74.98779 (-90.18963 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -15.70157 (-18.88466 [K]) +Total Energy: -2567.47551 (-3087.96515 [K]) +======================================================================== + *** ENERGY DRIFT (CPU FINAL - RUNNING FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -0.00000 (-0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -0.00000 (-0.00000 [K]) +======================================================================== + *** GPU DRIFT (GPU FINAL - CPU FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 1) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -954.13571 (-1147.56219 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -1063.92635 (-1279.61006 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.51204 (0.61584 [K]) +Total Energy: -2017.55002 (-2426.55641 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 1266.42739 (1523.16298 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 402.68375 (484.31752 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 9.97109 (11.99247 [K]) +Total Energy: 1679.08223 (2019.47297 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 540 times, offset: 50160, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: C_co2[0], #: 829 +PseudoAtom Type: O_co2[1], #: 1658 +System 1 +PseudoAtom Type: C_co2[0], #: 174 +PseudoAtom Type: O_co2[1], #: 348 +Total Program Size: 5590 MB +Resident Set Size: 135 MB +Shared Pages: 101 MB +Text (code): 0 MB +Data + Stack: 80 MB diff --git a/Examples/NVT-Gibbs/pseudo_atoms.def b/Examples/NVT-Gibbs/pseudo_atoms.def index 8dfc990..29faa18 100644 --- a/Examples/NVT-Gibbs/pseudo_atoms.def +++ b/Examples/NVT-Gibbs/pseudo_atoms.def @@ -1,21 +1,5 @@ #number of pseudo atoms -18 +2 #type print as chem oxi mass charge pol. -C yes C C 0 12.000 0.000 0.0 -H yes H H 0 1.0000 0.000 0.0 -N yes N N 0 14.0000 0.0 0.0 -P yes P P 0 30.97 0.0 0.0 -Ni yes Ni Ni 0 58.6934 0.0 0.0 -Ht yes H H 0 1.000794 0.0 0.0 -OT yes O O 0 15.9994 0.0 0.0 -Op yes O O 0 15.9994 0.0 0.0 -Ow yes O O 0 15.9994 0.0 0.0 -Hw yes H H 0 1.000794 0.52 0.0 -Lw yes L L 0 0.0 -1.04 0.0 -Zr yes Zr Zr 0 65.000 0.000 0.0 -Cl yes Cl Cl 0 14.000 0.000 0.0 -O yes O O 0 15.999 -1.025 0.0 -Si yes Si Si 0 28.0855 2.05 0.0 -CH4 yes C C 0 16.04246 0.0 0.0 -C_co2 yes C C 0 12.0 0.6512 0.0 -O_co2 yes O O 0 15.9994 -0.3256 0.0 +C_co2 yes C C 0 12.0 0.70 0.0 +O_co2 yes O O 0 15.9994 -0.35 0.0 diff --git a/Examples/NVT-Gibbs/simulation.input b/Examples/NVT-Gibbs/simulation.input index 6216492..de1edce 100644 --- a/Examples/NVT-Gibbs/simulation.input +++ b/Examples/NVT-Gibbs/simulation.input @@ -1,9 +1,6 @@ -UseGPUReduction no -Useflag yes - -NumberOfInitializationCycles 100 +NumberOfInitializationCycles 5000 NumberOfEquilibrationCycles 0 -NumberOfProductionCycles 100 +NumberOfProductionCycles 5000 UseMaxStep no MaxStepPerCycle 1 @@ -11,10 +8,8 @@ MaxStepPerCycle 1 RestartFile no RandomSeed 0 -BMCBiasingMethod LJ_Biasing - -Widom_Trials 10 -Widom_Orientation 10 +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 NumberOfBlocks 1 AdsorbateAllocateSpace 10240 NumberOfSimulations 2 @@ -23,29 +18,30 @@ SingleSimulation no DifferentFrameworks yes InputFileType cif FrameworkName Empty-Box Empty-Box -UnitCells 0 1 1 1 -UnitCells 1 1 1 1 +UnitCells 0 39 39 39 +UnitCells 1 71 71 71 -ChargeMethod None -Temperature 298 -Pressure 1e6 +ChargeMethod Ewald +Temperature 240 +Pressure 1e1 + +PrintEvery 10 +MoviesEvery 10 OverlapCriteria 1e5 -CutOffVDW 12.8 -CutOffCoulomb 12.0 +CutOffVDW 15.0 +CutOffCoulomb 15.0 EwaldPrecision 1e-6 GibbsVolumeChangeProbability 0.1 -GibbsSwapProbability 0.1 + +StructureFactor_Multiplier 8 Component 0 MoleculeName CO2 IdealGasRosenbluthWeight 1.0 FugacityCoefficient 1.0 TranslationProbability 1.0 - RotationProbability 1.0 + RotationProbability 1.0 ReinsertionProbability 1.0 - RunTMMC no - UseBiasOnMacrostate yes - TMMCMin 0 - TMMCMax 420 - CreateNumberOfMolecules 600 + GibbsParticleXferProbability 1.0 + CreateNumberOfMolecules 852 151 diff --git a/Examples/SaveOutputToFile/CO2.def b/Examples/SaveOutputToFile/CO2.def new file mode 100644 index 0000000..7de8fb7 --- /dev/null +++ b/Examples/SaveOutputToFile/CO2.def @@ -0,0 +1,23 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +304.1282 +7377300.0 +0.22394 +#Number Of Atoms + 3 +# Number of groups +1 +# CO2-group +rigid +# number of atoms +3 +# atomic positions +0 O_co2 0.0 0.0 -1.16 +1 C_co2 0.0 0.0 0.0 +2 O_co2 0.0 0.0 1.16 +# CC S BD B UB IB T ImpT S/S S/B B/B S/T B/T VDW Coulomb + 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +1 2 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/SaveOutputToFile/Gibbs/CO2.def b/Examples/SaveOutputToFile/Gibbs/CO2.def new file mode 100644 index 0000000..7de8fb7 --- /dev/null +++ b/Examples/SaveOutputToFile/Gibbs/CO2.def @@ -0,0 +1,23 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +304.1282 +7377300.0 +0.22394 +#Number Of Atoms + 3 +# Number of groups +1 +# CO2-group +rigid +# number of atoms +3 +# atomic positions +0 O_co2 0.0 0.0 -1.16 +1 C_co2 0.0 0.0 0.0 +2 O_co2 0.0 0.0 1.16 +# CC S BD B UB IB T ImpT S/S S/B B/B S/T B/T VDW Coulomb + 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +1 2 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/SaveOutputToFile/Gibbs/Empty-Box.cif b/Examples/SaveOutputToFile/Gibbs/Empty-Box.cif new file mode 100644 index 0000000..a529e29 --- /dev/null +++ b/Examples/SaveOutputToFile/Gibbs/Empty-Box.cif @@ -0,0 +1,36 @@ +data_MFI_SI + +_audit_creation_method RASPA-1.0 +_audit_creation_date 2022-11-15 +_audit_author_name 'Zhao Li' + +_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' +_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' +_citation_journal_abbrev 'Acta Cryst.' +_citation_journal_volume B43 +_citation_page_first 127 +_citation_page_last 132 +_citation_year 1987 + +_cell_length_a 1.0 +_cell_length_b 1.0 +_cell_length_c 1.0 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1 + +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_Hall 'P 1' +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 + +_symmetry_equiv_pos_as_xyz 'x,y,z' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge diff --git a/Examples/SaveOutputToFile/Gibbs/Output/System_0_Empty-Box.cif_39_39_39_240.000000_10.000000.data b/Examples/SaveOutputToFile/Gibbs/Output/System_0_Empty-Box.cif_39_39_39_240.000000_10.000000.data new file mode 100644 index 0000000..fa018d2 --- /dev/null +++ b/Examples/SaveOutputToFile/Gibbs/Output/System_0_Empty-Box.cif_39_39_39_240.000000_10.000000.data @@ -0,0 +1,14262 @@ +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001, vdw_real size: 16001, fourier_size: 0 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00000 +Box Volume: 59319.00000 +Box Beta: 0.00501 +Box Temperature: 240.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 0.00000, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 0.00000, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.00006 sec +Ewald Summation (total energy) on the CPU took 0.00006 secs +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -12071.55453 (-14518.75179 kJ/mol) +Component 1, Atom Self Exclusion Energy: 12087.37520 (14537.77969 kJ/mol) +DEBUG: comp: 1, IntraE: -12071.55453, SelfE: 12087.37520 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 120 120 120 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 3610, GPU WV: 3610 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00000 secs +Ewald Summation (total energy) on the GPU took 0.00000 secs +Total GPU Energy: +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 852 full molecule +Creating 0 Molecule for Component 1; There are 0 Molecules of that component in the System +Delta E in creating molecules: +Creating 1 Molecule for Component 1; There are 1 Molecules of that component in the System +Delta E in creating molecules: +Creating 2 Molecule for Component 1; There are 2 Molecules of that component in the System +Delta E in creating molecules: +Creating 3 Molecule for Component 1; There are 3 Molecules of that component in the System +Delta E in creating molecules: +Creating 4 Molecule for Component 1; There are 4 Molecules of that component in the System +Delta E in creating molecules: +Creating 5 Molecule for Component 1; There are 5 Molecules of that component in the System +Delta E in creating molecules: +Creating 6 Molecule for Component 1; There are 6 Molecules of that component in the System +Delta E in creating molecules: +Creating 7 Molecule for Component 1; There are 7 Molecules of that component in the System +Delta E in creating molecules: +Creating 8 Molecule for Component 1; There are 8 Molecules of that component in the System +Delta E in creating molecules: +Creating 9 Molecule for Component 1; There are 9 Molecules of that component in the System +Delta E in creating molecules: +Creating 10 Molecule for Component 1; There are 10 Molecules of that component in the System +Delta E in creating molecules: +Creating 11 Molecule for Component 1; There are 11 Molecules of that component in the System +Delta E in creating molecules: +Creating 12 Molecule for Component 1; There are 12 Molecules of that component in the System +Delta E in creating molecules: +Creating 13 Molecule for Component 1; There are 13 Molecules of that component in the System +Delta E in creating molecules: +Creating 14 Molecule for Component 1; There are 14 Molecules of that component in the System +Delta E in creating molecules: +Creating 15 Molecule for Component 1; There are 15 Molecules of that component in the System +Delta E in creating molecules: +Creating 16 Molecule for Component 1; There are 16 Molecules of that component in the System +Delta E in creating molecules: +Creating 17 Molecule for Component 1; There are 17 Molecules of that component in the System +Delta E in creating molecules: +Creating 18 Molecule for Component 1; There are 18 Molecules of that component in the System +Delta E in creating molecules: +Creating 19 Molecule for Component 1; There are 19 Molecules of that component in the System +Delta E in creating molecules: +Creating 20 Molecule for Component 1; There are 20 Molecules of that component in the System +Delta E in creating molecules: +Creating 21 Molecule for Component 1; There are 21 Molecules of that component in the System +Delta E in creating molecules: +Creating 22 Molecule for Component 1; There are 22 Molecules of that component in the System +Delta E in creating molecules: +Creating 23 Molecule for Component 1; There are 23 Molecules of that component in the System +Delta E in creating molecules: +Creating 24 Molecule for Component 1; There are 24 Molecules of that component in the System +Delta E in creating molecules: +Creating 25 Molecule for Component 1; There are 25 Molecules of that component in the System +Delta E in creating molecules: +Creating 26 Molecule for Component 1; There are 26 Molecules of that component in the System +Delta E in creating molecules: +Creating 27 Molecule for Component 1; There are 27 Molecules of that component in the System +Delta E in creating molecules: +Creating 28 Molecule for Component 1; There are 28 Molecules of that component in the System +Delta E in creating molecules: +Creating 29 Molecule for Component 1; There are 29 Molecules of that component in the System +Delta E in creating molecules: +Creating 30 Molecule for Component 1; There are 30 Molecules of that component in the System +Delta E in creating molecules: +Creating 31 Molecule for Component 1; There are 31 Molecules of that component in the System +Delta E in creating molecules: +Creating 32 Molecule for Component 1; There are 32 Molecules of that component in the System +Delta E in creating molecules: +Creating 33 Molecule for Component 1; There are 33 Molecules of that component in the System +Delta E in creating molecules: +Creating 34 Molecule for Component 1; There are 34 Molecules of that component in the System +Delta E in creating molecules: +Creating 35 Molecule for Component 1; There are 35 Molecules of that component in the System +Delta E in creating molecules: +Creating 36 Molecule for Component 1; There are 36 Molecules of that component in the System +Delta E in creating molecules: +Creating 37 Molecule for Component 1; There are 37 Molecules of that component in the System +Delta E in creating molecules: +Creating 38 Molecule for Component 1; There are 38 Molecules of that component in the System +Delta E in creating molecules: +Creating 39 Molecule for Component 1; There are 39 Molecules of that component in the System +Delta E in creating molecules: +Creating 40 Molecule for Component 1; There are 40 Molecules of that component in the System +Delta E in creating molecules: +Creating 41 Molecule for Component 1; There are 41 Molecules of that component in the System +Delta E in creating molecules: +Creating 42 Molecule for Component 1; There are 42 Molecules of that component in the System +Delta E in creating molecules: +Creating 43 Molecule for Component 1; There are 43 Molecules of that component in the System +Delta E in creating molecules: +Creating 44 Molecule for Component 1; There are 44 Molecules of that component in the System +Delta E in creating molecules: +Creating 45 Molecule for Component 1; There are 45 Molecules of that component in the System +Delta E in creating molecules: +Creating 46 Molecule for Component 1; There are 46 Molecules of that component in the System +Delta E in creating molecules: +Creating 47 Molecule for Component 1; There are 47 Molecules of that component in the System +Delta E in creating molecules: +Creating 48 Molecule for Component 1; There are 48 Molecules of that component in the System +Delta E in creating molecules: +Creating 49 Molecule for Component 1; There are 49 Molecules of that component in the System +Delta E in creating molecules: +Creating 50 Molecule for Component 1; There are 50 Molecules of that component in the System +Delta E in creating molecules: +Creating 51 Molecule for Component 1; There are 51 Molecules of that component in the System +Delta E in creating molecules: +Creating 52 Molecule for Component 1; There are 52 Molecules of that component in the System +Delta E in creating molecules: +Creating 53 Molecule for Component 1; There are 53 Molecules of that component in the System +Delta E in creating molecules: +Creating 54 Molecule for Component 1; There are 54 Molecules of that component in the System +Delta E in creating molecules: +Creating 55 Molecule for Component 1; There are 55 Molecules of that component in the System +Delta E in creating molecules: +Creating 56 Molecule for Component 1; There are 56 Molecules of that component in the System +Delta E in creating molecules: +Creating 57 Molecule for Component 1; There are 57 Molecules of that component in the System +Delta E in creating molecules: +Creating 58 Molecule for Component 1; There are 58 Molecules of that component in the System +Delta E in creating molecules: +Creating 59 Molecule for Component 1; There are 59 Molecules of that component in the System +Delta E in creating molecules: +Creating 60 Molecule for Component 1; There are 60 Molecules of that component in the System +Delta E in creating molecules: +Creating 61 Molecule for Component 1; There are 61 Molecules of that component in the System +Delta E in creating molecules: +Creating 62 Molecule for Component 1; There are 62 Molecules of that component in the System +Delta E in creating molecules: +Creating 63 Molecule for Component 1; There are 63 Molecules of that component in the System +Delta E in creating molecules: +Creating 64 Molecule for Component 1; There are 64 Molecules of that component in the System +Delta E in creating molecules: +Creating 65 Molecule for Component 1; There are 65 Molecules of that component in the System +Delta E in creating molecules: +Creating 66 Molecule for Component 1; There are 66 Molecules of that component in the System +Delta E in creating molecules: +Creating 67 Molecule for Component 1; There are 67 Molecules of that component in the System +Delta E in creating molecules: +Creating 68 Molecule for Component 1; There are 68 Molecules of that component in the System +Delta E in creating molecules: +Creating 69 Molecule for Component 1; There are 69 Molecules of that component in the System +Delta E in creating molecules: +Creating 70 Molecule for Component 1; There are 70 Molecules of that component in the System +Delta E in creating molecules: +Creating 71 Molecule for Component 1; There are 71 Molecules of that component in the System +Delta E in creating molecules: +Creating 72 Molecule for Component 1; There are 72 Molecules of that component in the System +Delta E in creating molecules: +Creating 73 Molecule for Component 1; There are 73 Molecules of that component in the System +Delta E in creating molecules: +Creating 74 Molecule for Component 1; There are 74 Molecules of that component in the System +Delta E in creating molecules: +Creating 75 Molecule for Component 1; There are 75 Molecules of that component in the System +Delta E in creating molecules: +Creating 76 Molecule for Component 1; There are 76 Molecules of that component in the System +Delta E in creating molecules: +Creating 77 Molecule for Component 1; There are 77 Molecules of that component in the System +Delta E in creating molecules: +Creating 78 Molecule for Component 1; There are 78 Molecules of that component in the System +Delta E in creating molecules: +Creating 79 Molecule for Component 1; There are 79 Molecules of that component in the System +Delta E in creating molecules: +Creating 80 Molecule for Component 1; There are 80 Molecules of that component in the System +Delta E in creating molecules: +Creating 81 Molecule for Component 1; There are 81 Molecules of that component in the System +Delta E in creating molecules: +Creating 82 Molecule for Component 1; There are 82 Molecules of that component in the System +Delta E in creating molecules: +Creating 83 Molecule for Component 1; There are 83 Molecules of that component in the System +Delta E in creating molecules: +Creating 84 Molecule for Component 1; There are 84 Molecules of that component in the System +Delta E in creating molecules: +Creating 85 Molecule for Component 1; There are 85 Molecules of that component in the System +Delta E in creating molecules: +Creating 86 Molecule for Component 1; There are 86 Molecules of that component in the System +Delta E in creating molecules: +Creating 87 Molecule for Component 1; There are 87 Molecules of that component in the System +Delta E in creating molecules: +Creating 88 Molecule for Component 1; There are 88 Molecules of that component in the System +Delta E in creating molecules: +Creating 89 Molecule for Component 1; There are 89 Molecules of that component in the System +Delta E in creating molecules: +Creating 90 Molecule for Component 1; There are 90 Molecules of that component in the System +Delta E in creating molecules: +Creating 91 Molecule for Component 1; There are 91 Molecules of that component in the System +Delta E in creating molecules: +Creating 92 Molecule for Component 1; There are 92 Molecules of that component in the System +Delta E in creating molecules: +Creating 93 Molecule for Component 1; There are 93 Molecules of that component in the System +Delta E in creating molecules: +Creating 94 Molecule for Component 1; There are 94 Molecules of that component in the System +Delta E in creating molecules: +Creating 95 Molecule for Component 1; There are 95 Molecules of that component in the System +Delta E in creating molecules: +Creating 96 Molecule for Component 1; There are 96 Molecules of that component in the System +Delta E in creating molecules: +Creating 97 Molecule for Component 1; There are 97 Molecules of that component in the System +Delta E in creating molecules: +Creating 98 Molecule for Component 1; There are 98 Molecules of that component in the System +Delta E in creating molecules: +Creating 99 Molecule for Component 1; There are 99 Molecules of that component in the System +Delta E in creating molecules: +Creating 100 Molecule for Component 1; There are 100 Molecules of that component in the System +Delta E in creating molecules: +Creating 101 Molecule for Component 1; There are 101 Molecules of that component in the System +Delta E in creating molecules: +Creating 102 Molecule for Component 1; There are 102 Molecules of that component in the System +Delta E in creating molecules: +Creating 103 Molecule for Component 1; There are 103 Molecules of that component in the System +Delta E in creating molecules: +Creating 104 Molecule for Component 1; There are 104 Molecules of that component in the System +Delta E in creating molecules: +Creating 105 Molecule for Component 1; There are 105 Molecules of that component in the System +Delta E in creating molecules: +Creating 106 Molecule for Component 1; There are 106 Molecules of that component in the System +Delta E in creating molecules: +Creating 107 Molecule for Component 1; There are 107 Molecules of that component in the System +Delta E in creating molecules: +Creating 108 Molecule for Component 1; There are 108 Molecules of that component in the System +Delta E in creating molecules: +Creating 109 Molecule for Component 1; There are 109 Molecules of that component in the System +Delta E in creating molecules: +Creating 110 Molecule for Component 1; There are 110 Molecules of that component in the System +Delta E in creating molecules: +Creating 111 Molecule for Component 1; There are 111 Molecules of that component in the System +Delta E in creating molecules: +Creating 112 Molecule for Component 1; There are 112 Molecules of that component in the System +Delta E in creating molecules: +Creating 113 Molecule for Component 1; There are 113 Molecules of that component in the System +Delta E in creating molecules: +Creating 114 Molecule for Component 1; There are 114 Molecules of that component in the System +Delta E in creating molecules: +Creating 115 Molecule for Component 1; There are 115 Molecules of that component in the System +Delta E in creating molecules: +Creating 116 Molecule for Component 1; There are 116 Molecules of that component in the System +Delta E in creating molecules: +Creating 117 Molecule for Component 1; There are 117 Molecules of that component in the System +Delta E in creating molecules: +Creating 118 Molecule for Component 1; There are 118 Molecules of that component in the System +Delta E in creating molecules: +Creating 119 Molecule for Component 1; There are 119 Molecules of that component in the System +Delta E in creating molecules: +Creating 120 Molecule for Component 1; There are 120 Molecules of that component in the System +Delta E in creating molecules: +Creating 121 Molecule for Component 1; There are 121 Molecules of that component in the System +Delta E in creating molecules: +Creating 122 Molecule for Component 1; There are 122 Molecules of that component in the System +Delta E in creating molecules: +Creating 123 Molecule for Component 1; There are 123 Molecules of that component in the System +Delta E in creating molecules: +Creating 124 Molecule for Component 1; There are 124 Molecules of that component in the System +Delta E in creating molecules: +Creating 125 Molecule for Component 1; There are 125 Molecules of that component in the System +Delta E in creating molecules: +Creating 126 Molecule for Component 1; There are 126 Molecules of that component in the System +Delta E in creating molecules: +Creating 127 Molecule for Component 1; There are 127 Molecules of that component in the System +Delta E in creating molecules: +Creating 128 Molecule for Component 1; There are 128 Molecules of that component in the System +Delta E in creating molecules: +Creating 129 Molecule for Component 1; There are 129 Molecules of that component in the System +Delta E in creating molecules: +Creating 130 Molecule for Component 1; There are 130 Molecules of that component in the System +Delta E in creating molecules: +Creating 131 Molecule for Component 1; There are 131 Molecules of that component in the System +Delta E in creating molecules: +Creating 132 Molecule for Component 1; There are 132 Molecules of that component in the System +Delta E in creating molecules: +Creating 133 Molecule for Component 1; There are 133 Molecules of that component in the System +Delta E in creating molecules: +Creating 134 Molecule for Component 1; There are 134 Molecules of that component in the System +Delta E in creating molecules: +Creating 135 Molecule for Component 1; There are 135 Molecules of that component in the System +Delta E in creating molecules: +Creating 136 Molecule for Component 1; There are 136 Molecules of that component in the System +Delta E in creating molecules: +Creating 137 Molecule for Component 1; There are 137 Molecules of that component in the System +Delta E in creating molecules: +Creating 138 Molecule for Component 1; There are 138 Molecules of that component in the System +Delta E in creating molecules: +Creating 139 Molecule for Component 1; There are 139 Molecules of that component in the System +Delta E in creating molecules: +Creating 140 Molecule for Component 1; There are 140 Molecules of that component in the System +Delta E in creating molecules: +Creating 141 Molecule for Component 1; There are 141 Molecules of that component in the System +Delta E in creating molecules: +Creating 142 Molecule for Component 1; There are 142 Molecules of that component in the System +Delta E in creating molecules: +Creating 143 Molecule for Component 1; There are 143 Molecules of that component in the System +Delta E in creating molecules: +Creating 144 Molecule for Component 1; There are 144 Molecules of that component in the System +Delta E in creating molecules: +Creating 145 Molecule for Component 1; There are 145 Molecules of that component in the System +Delta E in creating molecules: +Creating 146 Molecule for Component 1; There are 146 Molecules of that component in the System +Delta E in creating molecules: +Creating 147 Molecule for Component 1; There are 147 Molecules of that component in the System +Delta E in creating molecules: +Creating 148 Molecule for Component 1; There are 148 Molecules of that component in the System +Delta E in creating molecules: +Creating 149 Molecule for Component 1; There are 149 Molecules of that component in the System +Delta E in creating molecules: +Creating 150 Molecule for Component 1; There are 150 Molecules of that component in the System +Delta E in creating molecules: +Creating 151 Molecule for Component 1; There are 151 Molecules of that component in the System +Delta E in creating molecules: +Creating 152 Molecule for Component 1; There are 152 Molecules of that component in the System +Delta E in creating molecules: +Creating 153 Molecule for Component 1; There are 153 Molecules of that component in the System +Delta E in creating molecules: +Creating 154 Molecule for Component 1; There are 154 Molecules of that component in the System +Delta E in creating molecules: +Creating 155 Molecule for Component 1; There are 155 Molecules of that component in the System +Delta E in creating molecules: +Creating 156 Molecule for Component 1; There are 156 Molecules of that component in the System +Delta E in creating molecules: +Creating 157 Molecule for Component 1; There are 157 Molecules of that component in the System +Delta E in creating molecules: +Creating 158 Molecule for Component 1; There are 158 Molecules of that component in the System +Delta E in creating molecules: +Creating 159 Molecule for Component 1; There are 159 Molecules of that component in the System +Delta E in creating molecules: +Creating 160 Molecule for Component 1; There are 160 Molecules of that component in the System +Delta E in creating molecules: +Creating 161 Molecule for Component 1; There are 161 Molecules of that component in the System +Delta E in creating molecules: +Creating 162 Molecule for Component 1; There are 162 Molecules of that component in the System +Delta E in creating molecules: +Creating 163 Molecule for Component 1; There are 163 Molecules of that component in the System +Delta E in creating molecules: +Creating 164 Molecule for Component 1; There are 164 Molecules of that component in the System +Delta E in creating molecules: +Creating 165 Molecule for Component 1; There are 165 Molecules of that component in the System +Delta E in creating molecules: +Creating 166 Molecule for Component 1; There are 166 Molecules of that component in the System +Delta E in creating molecules: +Creating 167 Molecule for Component 1; There are 167 Molecules of that component in the System +Delta E in creating molecules: +Creating 168 Molecule for Component 1; There are 168 Molecules of that component in the System +Delta E in creating molecules: +Creating 169 Molecule for Component 1; There are 169 Molecules of that component in the System +Delta E in creating molecules: +Creating 170 Molecule for Component 1; There are 170 Molecules of that component in the System +Delta E in creating molecules: +Creating 171 Molecule for Component 1; There are 171 Molecules of that component in the System +Delta E in creating molecules: +Creating 172 Molecule for Component 1; There are 172 Molecules of that component in the System +Delta E in creating molecules: +Creating 173 Molecule for Component 1; There are 173 Molecules of that component in the System +Delta E in creating molecules: +Creating 174 Molecule for Component 1; There are 174 Molecules of that component in the System +Delta E in creating molecules: +Creating 175 Molecule for Component 1; There are 175 Molecules of that component in the System +Delta E in creating molecules: +Creating 176 Molecule for Component 1; There are 176 Molecules of that component in the System +Delta E in creating molecules: +Creating 177 Molecule for Component 1; There are 177 Molecules of that component in the System +Delta E in creating molecules: +Creating 178 Molecule for Component 1; There are 178 Molecules of that component in the System +Delta E in creating molecules: +Creating 179 Molecule for Component 1; There are 179 Molecules of that component in the System +Delta E in creating molecules: +Creating 180 Molecule for Component 1; There are 180 Molecules of that component in the System +Delta E in creating molecules: +Creating 181 Molecule for Component 1; There are 181 Molecules of that component in the System +Delta E in creating molecules: +Creating 182 Molecule for Component 1; There are 182 Molecules of that component in the System +Delta E in creating molecules: +Creating 183 Molecule for Component 1; There are 183 Molecules of that component in the System +Delta E in creating molecules: +Creating 184 Molecule for Component 1; There are 184 Molecules of that component in the System +Delta E in creating molecules: +Creating 185 Molecule for Component 1; There are 185 Molecules of that component in the System +Delta E in creating molecules: +Creating 186 Molecule for Component 1; There are 186 Molecules of that component in the System +Delta E in creating molecules: +Creating 187 Molecule for Component 1; There are 187 Molecules of that component in the System +Delta E in creating molecules: +Creating 188 Molecule for Component 1; There are 188 Molecules of that component in the System +Delta E in creating molecules: +Creating 189 Molecule for Component 1; There are 189 Molecules of that component in the System +Delta E in creating molecules: +Creating 190 Molecule for Component 1; There are 190 Molecules of that component in the System +Delta E in creating molecules: +Creating 191 Molecule for Component 1; There are 191 Molecules of that component in the System +Delta E in creating molecules: +Creating 192 Molecule for Component 1; There are 192 Molecules of that component in the System +Delta E in creating molecules: +Creating 193 Molecule for Component 1; There are 193 Molecules of that component in the System +Delta E in creating molecules: +Creating 194 Molecule for Component 1; There are 194 Molecules of that component in the System +Delta E in creating molecules: +Creating 195 Molecule for Component 1; There are 195 Molecules of that component in the System +Delta E in creating molecules: +Creating 196 Molecule for Component 1; There are 196 Molecules of that component in the System +Delta E in creating molecules: +Creating 197 Molecule for Component 1; There are 197 Molecules of that component in the System +Delta E in creating molecules: +Creating 198 Molecule for Component 1; There are 198 Molecules of that component in the System +Delta E in creating molecules: +Creating 199 Molecule for Component 1; There are 199 Molecules of that component in the System +Delta E in creating molecules: +Creating 200 Molecule for Component 1; There are 200 Molecules of that component in the System +Delta E in creating molecules: +Creating 201 Molecule for Component 1; There are 201 Molecules of that component in the System +Delta E in creating molecules: +Creating 202 Molecule for Component 1; There are 202 Molecules of that component in the System +Delta E in creating molecules: +Creating 203 Molecule for Component 1; There are 203 Molecules of that component in the System +Delta E in creating molecules: +Creating 204 Molecule for Component 1; There are 204 Molecules of that component in the System +Delta E in creating molecules: +Creating 205 Molecule for Component 1; There are 205 Molecules of that component in the System +Delta E in creating molecules: +Creating 206 Molecule for Component 1; There are 206 Molecules of that component in the System +Delta E in creating molecules: +Creating 207 Molecule for Component 1; There are 207 Molecules of that component in the System +Delta E in creating molecules: +Creating 208 Molecule for Component 1; There are 208 Molecules of that component in the System +Delta E in creating molecules: +Creating 209 Molecule for Component 1; There are 209 Molecules of that component in the System +Delta E in creating molecules: +Creating 210 Molecule for Component 1; There are 210 Molecules of that component in the System +Delta E in creating molecules: +Creating 211 Molecule for Component 1; There are 211 Molecules of that component in the System +Delta E in creating molecules: +Creating 212 Molecule for Component 1; There are 212 Molecules of that component in the System +Delta E in creating molecules: +Creating 213 Molecule for Component 1; There are 213 Molecules of that component in the System +Delta E in creating molecules: +Creating 214 Molecule for Component 1; There are 214 Molecules of that component in the System +Delta E in creating molecules: +Creating 215 Molecule for Component 1; There are 215 Molecules of that component in the System +Delta E in creating molecules: +Creating 216 Molecule for Component 1; There are 216 Molecules of that component in the System +Delta E in creating molecules: +Creating 217 Molecule for Component 1; There are 217 Molecules of that component in the System +Delta E in creating molecules: +Creating 218 Molecule for Component 1; There are 218 Molecules of that component in the System +Delta E in creating molecules: +Creating 219 Molecule for Component 1; There are 219 Molecules of that component in the System +Delta E in creating molecules: +Creating 220 Molecule for Component 1; There are 220 Molecules of that component in the System +Delta E in creating molecules: +Creating 221 Molecule for Component 1; There are 221 Molecules of that component in the System +Delta E in creating molecules: +Creating 222 Molecule for Component 1; There are 222 Molecules of that component in the System +Delta E in creating molecules: +Creating 223 Molecule for Component 1; There are 223 Molecules of that component in the System +Delta E in creating molecules: +Creating 224 Molecule for Component 1; There are 224 Molecules of that component in the System +Delta E in creating molecules: +Creating 225 Molecule for Component 1; There are 225 Molecules of that component in the System +Delta E in creating molecules: +Creating 226 Molecule for Component 1; There are 226 Molecules of that component in the System +Delta E in creating molecules: +Creating 227 Molecule for Component 1; There are 227 Molecules of that component in the System +Delta E in creating molecules: +Creating 228 Molecule for Component 1; There are 228 Molecules of that component in the System +Delta E in creating molecules: +Creating 229 Molecule for Component 1; There are 229 Molecules of that component in the System +Delta E in creating molecules: +Creating 230 Molecule for Component 1; There are 230 Molecules of that component in the System +Delta E in creating molecules: +Creating 231 Molecule for Component 1; There are 231 Molecules of that component in the System +Delta E in creating molecules: +Creating 232 Molecule for Component 1; There are 232 Molecules of that component in the System +Delta E in creating molecules: +Creating 233 Molecule for Component 1; There are 233 Molecules of that component in the System +Delta E in creating molecules: +Creating 234 Molecule for Component 1; There are 234 Molecules of that component in the System +Delta E in creating molecules: +Creating 235 Molecule for Component 1; There are 235 Molecules of that component in the System +Delta E in creating molecules: +Creating 236 Molecule for Component 1; There are 236 Molecules of that component in the System +Delta E in creating molecules: +Creating 237 Molecule for Component 1; There are 237 Molecules of that component in the System +Delta E in creating molecules: +Creating 238 Molecule for Component 1; There are 238 Molecules of that component in the System +Delta E in creating molecules: +Creating 239 Molecule for Component 1; There are 239 Molecules of that component in the System +Delta E in creating molecules: +Creating 240 Molecule for Component 1; There are 240 Molecules of that component in the System +Delta E in creating molecules: +Creating 241 Molecule for Component 1; There are 241 Molecules of that component in the System +Delta E in creating molecules: +Creating 242 Molecule for Component 1; There are 242 Molecules of that component in the System +Delta E in creating molecules: +Creating 243 Molecule for Component 1; There are 243 Molecules of that component in the System +Delta E in creating molecules: +Creating 244 Molecule for Component 1; There are 244 Molecules of that component in the System +Delta E in creating molecules: +Creating 245 Molecule for Component 1; There are 245 Molecules of that component in the System +Delta E in creating molecules: +Creating 246 Molecule for Component 1; There are 246 Molecules of that component in the System +Delta E in creating molecules: +Creating 247 Molecule for Component 1; There are 247 Molecules of that component in the System +Delta E in creating molecules: +Creating 248 Molecule for Component 1; There are 248 Molecules of that component in the System +Delta E in creating molecules: +Creating 249 Molecule for Component 1; There are 249 Molecules of that component in the System +Delta E in creating molecules: +Creating 250 Molecule for Component 1; There are 250 Molecules of that component in the System +Delta E in creating molecules: +Creating 251 Molecule for Component 1; There are 251 Molecules of that component in the System +Delta E in creating molecules: +Creating 252 Molecule for Component 1; There are 252 Molecules of that component in the System +Delta E in creating molecules: +Creating 253 Molecule for Component 1; There are 253 Molecules of that component in the System +Delta E in creating molecules: +Creating 254 Molecule for Component 1; There are 254 Molecules of that component in the System +Delta E in creating molecules: +Creating 255 Molecule for Component 1; There are 255 Molecules of that component in the System +Delta E in creating molecules: +Creating 256 Molecule for Component 1; There are 256 Molecules of that component in the System +Delta E in creating molecules: +Creating 257 Molecule for Component 1; There are 257 Molecules of that component in the System +Delta E in creating molecules: +Creating 258 Molecule for Component 1; There are 258 Molecules of that component in the System +Delta E in creating molecules: +Creating 259 Molecule for Component 1; There are 259 Molecules of that component in the System +Delta E in creating molecules: +Creating 260 Molecule for Component 1; There are 260 Molecules of that component in the System +Delta E in creating molecules: +Creating 261 Molecule for Component 1; There are 261 Molecules of that component in the System +Delta E in creating molecules: +Creating 262 Molecule for Component 1; There are 262 Molecules of that component in the System +Delta E in creating molecules: +Creating 263 Molecule for Component 1; There are 263 Molecules of that component in the System +Delta E in creating molecules: +Creating 264 Molecule for Component 1; There are 264 Molecules of that component in the System +Delta E in creating molecules: +Creating 265 Molecule for Component 1; There are 265 Molecules of that component in the System +Delta E in creating molecules: +Creating 266 Molecule for Component 1; There are 266 Molecules of that component in the System +Delta E in creating molecules: +Creating 267 Molecule for Component 1; There are 267 Molecules of that component in the System +Delta E in creating molecules: +Creating 268 Molecule for Component 1; There are 268 Molecules of that component in the System +Delta E in creating molecules: +Creating 269 Molecule for Component 1; There are 269 Molecules of that component in the System +Delta E in creating molecules: +Creating 270 Molecule for Component 1; There are 270 Molecules of that component in the System +Delta E in creating molecules: +Creating 271 Molecule for Component 1; There are 271 Molecules of that component in the System +Delta E in creating molecules: +Creating 272 Molecule for Component 1; There are 272 Molecules of that component in the System +Delta E in creating molecules: +Creating 273 Molecule for Component 1; There are 273 Molecules of that component in the System +Delta E in creating molecules: +Creating 274 Molecule for Component 1; There are 274 Molecules of that component in the System +Delta E in creating molecules: +Creating 275 Molecule for Component 1; There are 275 Molecules of that component in the System +Delta E in creating molecules: +Creating 276 Molecule for Component 1; There are 276 Molecules of that component in the System +Delta E in creating molecules: +Creating 277 Molecule for Component 1; There are 277 Molecules of that component in the System +Delta E in creating molecules: +Creating 278 Molecule for Component 1; There are 278 Molecules of that component in the System +Delta E in creating molecules: +Creating 279 Molecule for Component 1; There are 279 Molecules of that component in the System +Delta E in creating molecules: +Creating 280 Molecule for Component 1; There are 280 Molecules of that component in the System +Delta E in creating molecules: +Creating 281 Molecule for Component 1; There are 281 Molecules of that component in the System +Delta E in creating molecules: +Creating 282 Molecule for Component 1; There are 282 Molecules of that component in the System +Delta E in creating molecules: +Creating 283 Molecule for Component 1; There are 283 Molecules of that component in the System +Delta E in creating molecules: +Creating 284 Molecule for Component 1; There are 284 Molecules of that component in the System +Delta E in creating molecules: +Creating 285 Molecule for Component 1; There are 285 Molecules of that component in the System +Delta E in creating molecules: +Creating 286 Molecule for Component 1; There are 286 Molecules of that component in the System +Delta E in creating molecules: +Creating 287 Molecule for Component 1; There are 287 Molecules of that component in the System +Delta E in creating molecules: +Creating 288 Molecule for Component 1; There are 288 Molecules of that component in the System +Delta E in creating molecules: +Creating 289 Molecule for Component 1; There are 289 Molecules of that component in the System +Delta E in creating molecules: +Creating 290 Molecule for Component 1; There are 290 Molecules of that component in the System +Delta E in creating molecules: +Creating 291 Molecule for Component 1; There are 291 Molecules of that component in the System +Delta E in creating molecules: +Creating 292 Molecule for Component 1; There are 292 Molecules of that component in the System +Delta E in creating molecules: +Creating 293 Molecule for Component 1; There are 293 Molecules of that component in the System +Delta E in creating molecules: +Creating 294 Molecule for Component 1; There are 294 Molecules of that component in the System +Delta E in creating molecules: +Creating 295 Molecule for Component 1; There are 295 Molecules of that component in the System +Delta E in creating molecules: +Creating 296 Molecule for Component 1; There are 296 Molecules of that component in the System +Delta E in creating molecules: +Creating 297 Molecule for Component 1; There are 297 Molecules of that component in the System +Delta E in creating molecules: +Creating 298 Molecule for Component 1; There are 298 Molecules of that component in the System +Delta E in creating molecules: +Creating 299 Molecule for Component 1; There are 299 Molecules of that component in the System +Delta E in creating molecules: +Creating 300 Molecule for Component 1; There are 300 Molecules of that component in the System +Delta E in creating molecules: +Creating 301 Molecule for Component 1; There are 301 Molecules of that component in the System +Delta E in creating molecules: +Creating 302 Molecule for Component 1; There are 302 Molecules of that component in the System +Delta E in creating molecules: +Creating 303 Molecule for Component 1; There are 303 Molecules of that component in the System +Delta E in creating molecules: +Creating 304 Molecule for Component 1; There are 304 Molecules of that component in the System +Delta E in creating molecules: +Creating 305 Molecule for Component 1; There are 305 Molecules of that component in the System +Delta E in creating molecules: +Creating 306 Molecule for Component 1; There are 306 Molecules of that component in the System +Delta E in creating molecules: +Creating 307 Molecule for Component 1; There are 307 Molecules of that component in the System +Delta E in creating molecules: +Creating 308 Molecule for Component 1; There are 308 Molecules of that component in the System +Delta E in creating molecules: +Creating 309 Molecule for Component 1; There are 309 Molecules of that component in the System +Delta E in creating molecules: +Creating 310 Molecule for Component 1; There are 310 Molecules of that component in the System +Delta E in creating molecules: +Creating 311 Molecule for Component 1; There are 311 Molecules of that component in the System +Delta E in creating molecules: +Creating 312 Molecule for Component 1; There are 312 Molecules of that component in the System +Delta E in creating molecules: +Creating 313 Molecule for Component 1; There are 313 Molecules of that component in the System +Delta E in creating molecules: +Creating 314 Molecule for Component 1; There are 314 Molecules of that component in the System +Delta E in creating molecules: +Creating 315 Molecule for Component 1; There are 315 Molecules of that component in the System +Delta E in creating molecules: +Creating 316 Molecule for Component 1; There are 316 Molecules of that component in the System +Delta E in creating molecules: +Creating 317 Molecule for Component 1; There are 317 Molecules of that component in the System +Delta E in creating molecules: +Creating 318 Molecule for Component 1; There are 318 Molecules of that component in the System +Delta E in creating molecules: +Creating 319 Molecule for Component 1; There are 319 Molecules of that component in the System +Delta E in creating molecules: +Creating 320 Molecule for Component 1; There are 320 Molecules of that component in the System +Delta E in creating molecules: +Creating 321 Molecule for Component 1; There are 321 Molecules of that component in the System +Delta E in creating molecules: +Creating 322 Molecule for Component 1; There are 322 Molecules of that component in the System +Delta E in creating molecules: +Creating 323 Molecule for Component 1; There are 323 Molecules of that component in the System +Delta E in creating molecules: +Creating 324 Molecule for Component 1; There are 324 Molecules of that component in the System +Delta E in creating molecules: +Creating 325 Molecule for Component 1; There are 325 Molecules of that component in the System +Delta E in creating molecules: +Creating 326 Molecule for Component 1; There are 326 Molecules of that component in the System +Delta E in creating molecules: +Creating 327 Molecule for Component 1; There are 327 Molecules of that component in the System +Delta E in creating molecules: +Creating 328 Molecule for Component 1; There are 328 Molecules of that component in the System +Delta E in creating molecules: +Creating 329 Molecule for Component 1; There are 329 Molecules of that component in the System +Delta E in creating molecules: +Creating 330 Molecule for Component 1; There are 330 Molecules of that component in the System +Delta E in creating molecules: +Creating 331 Molecule for Component 1; There are 331 Molecules of that component in the System +Delta E in creating molecules: +Creating 332 Molecule for Component 1; There are 332 Molecules of that component in the System +Delta E in creating molecules: +Creating 333 Molecule for Component 1; There are 333 Molecules of that component in the System +Delta E in creating molecules: +Creating 334 Molecule for Component 1; There are 334 Molecules of that component in the System +Delta E in creating molecules: +Creating 335 Molecule for Component 1; There are 335 Molecules of that component in the System +Delta E in creating molecules: +Creating 336 Molecule for Component 1; There are 336 Molecules of that component in the System +Delta E in creating molecules: +Creating 337 Molecule for Component 1; There are 337 Molecules of that component in the System +Delta E in creating molecules: +Creating 338 Molecule for Component 1; There are 338 Molecules of that component in the System +Delta E in creating molecules: +Creating 339 Molecule for Component 1; There are 339 Molecules of that component in the System +Delta E in creating molecules: +Creating 340 Molecule for Component 1; There are 340 Molecules of that component in the System +Delta E in creating molecules: +Creating 341 Molecule for Component 1; There are 341 Molecules of that component in the System +Delta E in creating molecules: +Creating 342 Molecule for Component 1; There are 342 Molecules of that component in the System +Delta E in creating molecules: +Creating 343 Molecule for Component 1; There are 343 Molecules of that component in the System +Delta E in creating molecules: +Creating 344 Molecule for Component 1; There are 344 Molecules of that component in the System +Delta E in creating molecules: +Creating 345 Molecule for Component 1; There are 345 Molecules of that component in the System +Delta E in creating molecules: +Creating 346 Molecule for Component 1; There are 346 Molecules of that component in the System +Delta E in creating molecules: +Creating 347 Molecule for Component 1; There are 347 Molecules of that component in the System +Delta E in creating molecules: +Creating 348 Molecule for Component 1; There are 348 Molecules of that component in the System +Delta E in creating molecules: +Creating 349 Molecule for Component 1; There are 349 Molecules of that component in the System +Delta E in creating molecules: +Creating 350 Molecule for Component 1; There are 350 Molecules of that component in the System +Delta E in creating molecules: +Creating 351 Molecule for Component 1; There are 351 Molecules of that component in the System +Delta E in creating molecules: +Creating 352 Molecule for Component 1; There are 352 Molecules of that component in the System +Delta E in creating molecules: +Creating 353 Molecule for Component 1; There are 353 Molecules of that component in the System +Delta E in creating molecules: +Creating 354 Molecule for Component 1; There are 354 Molecules of that component in the System +Delta E in creating molecules: +Creating 355 Molecule for Component 1; There are 355 Molecules of that component in the System +Delta E in creating molecules: +Creating 356 Molecule for Component 1; There are 356 Molecules of that component in the System +Delta E in creating molecules: +Creating 357 Molecule for Component 1; There are 357 Molecules of that component in the System +Delta E in creating molecules: +Creating 358 Molecule for Component 1; There are 358 Molecules of that component in the System +Delta E in creating molecules: +Creating 359 Molecule for Component 1; There are 359 Molecules of that component in the System +Delta E in creating molecules: +Creating 360 Molecule for Component 1; There are 360 Molecules of that component in the System +Delta E in creating molecules: +Creating 361 Molecule for Component 1; There are 361 Molecules of that component in the System +Delta E in creating molecules: +Creating 362 Molecule for Component 1; There are 362 Molecules of that component in the System +Delta E in creating molecules: +Creating 363 Molecule for Component 1; There are 363 Molecules of that component in the System +Delta E in creating molecules: +Creating 364 Molecule for Component 1; There are 364 Molecules of that component in the System +Delta E in creating molecules: +Creating 365 Molecule for Component 1; There are 365 Molecules of that component in the System +Delta E in creating molecules: +Creating 366 Molecule for Component 1; There are 366 Molecules of that component in the System +Delta E in creating molecules: +Creating 367 Molecule for Component 1; There are 367 Molecules of that component in the System +Delta E in creating molecules: +Creating 368 Molecule for Component 1; There are 368 Molecules of that component in the System +Delta E in creating molecules: +Creating 369 Molecule for Component 1; There are 369 Molecules of that component in the System +Delta E in creating molecules: +Creating 370 Molecule for Component 1; There are 370 Molecules of that component in the System +Delta E in creating molecules: +Creating 371 Molecule for Component 1; There are 371 Molecules of that component in the System +Delta E in creating molecules: +Creating 372 Molecule for Component 1; There are 372 Molecules of that component in the System +Delta E in creating molecules: +Creating 373 Molecule for Component 1; There are 373 Molecules of that component in the System +Delta E in creating molecules: +Creating 374 Molecule for Component 1; There are 374 Molecules of that component in the System +Delta E in creating molecules: +Creating 375 Molecule for Component 1; There are 375 Molecules of that component in the System +Delta E in creating molecules: +Creating 376 Molecule for Component 1; There are 376 Molecules of that component in the System +Delta E in creating molecules: +Creating 377 Molecule for Component 1; There are 377 Molecules of that component in the System +Delta E in creating molecules: +Creating 378 Molecule for Component 1; There are 378 Molecules of that component in the System +Delta E in creating molecules: +Creating 379 Molecule for Component 1; There are 379 Molecules of that component in the System +Delta E in creating molecules: +Creating 380 Molecule for Component 1; There are 380 Molecules of that component in the System +Delta E in creating molecules: +Creating 381 Molecule for Component 1; There are 381 Molecules of that component in the System +Delta E in creating molecules: +Creating 382 Molecule for Component 1; There are 382 Molecules of that component in the System +Delta E in creating molecules: +Creating 383 Molecule for Component 1; There are 383 Molecules of that component in the System +Delta E in creating molecules: +Creating 384 Molecule for Component 1; There are 384 Molecules of that component in the System +Delta E in creating molecules: +Creating 385 Molecule for Component 1; There are 385 Molecules of that component in the System +Delta E in creating molecules: +Creating 386 Molecule for Component 1; There are 386 Molecules of that component in the System +Delta E in creating molecules: +Creating 387 Molecule for Component 1; There are 387 Molecules of that component in the System +Delta E in creating molecules: +Creating 388 Molecule for Component 1; There are 388 Molecules of that component in the System +Delta E in creating molecules: +Creating 389 Molecule for Component 1; There are 389 Molecules of that component in the System +Delta E in creating molecules: +Creating 390 Molecule for Component 1; There are 390 Molecules of that component in the System +Delta E in creating molecules: +Creating 391 Molecule for Component 1; There are 391 Molecules of that component in the System +Delta E in creating molecules: +Creating 392 Molecule for Component 1; There are 392 Molecules of that component in the System +Delta E in creating molecules: +Creating 393 Molecule for Component 1; There are 393 Molecules of that component in the System +Delta E in creating molecules: +Creating 394 Molecule for Component 1; There are 394 Molecules of that component in the System +Delta E in creating molecules: +Creating 395 Molecule for Component 1; There are 395 Molecules of that component in the System +Delta E in creating molecules: +Creating 396 Molecule for Component 1; There are 396 Molecules of that component in the System +Delta E in creating molecules: +Creating 397 Molecule for Component 1; There are 397 Molecules of that component in the System +Delta E in creating molecules: +Creating 398 Molecule for Component 1; There are 398 Molecules of that component in the System +Delta E in creating molecules: +Creating 399 Molecule for Component 1; There are 399 Molecules of that component in the System +Delta E in creating molecules: +Creating 400 Molecule for Component 1; There are 400 Molecules of that component in the System +Delta E in creating molecules: +Creating 401 Molecule for Component 1; There are 401 Molecules of that component in the System +Delta E in creating molecules: +Creating 402 Molecule for Component 1; There are 402 Molecules of that component in the System +Delta E in creating molecules: +Creating 403 Molecule for Component 1; There are 403 Molecules of that component in the System +Delta E in creating molecules: +Creating 404 Molecule for Component 1; There are 404 Molecules of that component in the System +Delta E in creating molecules: +Creating 405 Molecule for Component 1; There are 405 Molecules of that component in the System +Delta E in creating molecules: +Creating 406 Molecule for Component 1; There are 406 Molecules of that component in the System +Delta E in creating molecules: +Creating 407 Molecule for Component 1; There are 407 Molecules of that component in the System +Delta E in creating molecules: +Creating 408 Molecule for Component 1; There are 408 Molecules of that component in the System +Delta E in creating molecules: +Creating 409 Molecule for Component 1; There are 409 Molecules of that component in the System +Delta E in creating molecules: +Creating 410 Molecule for Component 1; There are 410 Molecules of that component in the System +Delta E in creating molecules: +Creating 411 Molecule for Component 1; There are 411 Molecules of that component in the System +Delta E in creating molecules: +Creating 412 Molecule for Component 1; There are 412 Molecules of that component in the System +Delta E in creating molecules: +Creating 413 Molecule for Component 1; There are 413 Molecules of that component in the System +Delta E in creating molecules: +Creating 414 Molecule for Component 1; There are 414 Molecules of that component in the System +Delta E in creating molecules: +Creating 415 Molecule for Component 1; There are 415 Molecules of that component in the System +Delta E in creating molecules: +Creating 416 Molecule for Component 1; There are 416 Molecules of that component in the System +Delta E in creating molecules: +Creating 417 Molecule for Component 1; There are 417 Molecules of that component in the System +Delta E in creating molecules: +Creating 418 Molecule for Component 1; There are 418 Molecules of that component in the System +Delta E in creating molecules: +Creating 419 Molecule for Component 1; There are 419 Molecules of that component in the System +Delta E in creating molecules: +Creating 420 Molecule for Component 1; There are 420 Molecules of that component in the System +Delta E in creating molecules: +Creating 421 Molecule for Component 1; There are 421 Molecules of that component in the System +Delta E in creating molecules: +Creating 422 Molecule for Component 1; There are 422 Molecules of that component in the System +Delta E in creating molecules: +Creating 423 Molecule for Component 1; There are 423 Molecules of that component in the System +Delta E in creating molecules: +Creating 424 Molecule for Component 1; There are 424 Molecules of that component in the System +Delta E in creating molecules: +Creating 425 Molecule for Component 1; There are 425 Molecules of that component in the System +Delta E in creating molecules: +Creating 426 Molecule for Component 1; There are 426 Molecules of that component in the System +Delta E in creating molecules: +Creating 427 Molecule for Component 1; There are 427 Molecules of that component in the System +Delta E in creating molecules: +Creating 428 Molecule for Component 1; There are 428 Molecules of that component in the System +Delta E in creating molecules: +Creating 429 Molecule for Component 1; There are 429 Molecules of that component in the System +Delta E in creating molecules: +Creating 430 Molecule for Component 1; There are 430 Molecules of that component in the System +Delta E in creating molecules: +Creating 431 Molecule for Component 1; There are 431 Molecules of that component in the System +Delta E in creating molecules: +Creating 432 Molecule for Component 1; There are 432 Molecules of that component in the System +Delta E in creating molecules: +Creating 433 Molecule for Component 1; There are 433 Molecules of that component in the System +Delta E in creating molecules: +Creating 434 Molecule for Component 1; There are 434 Molecules of that component in the System +Delta E in creating molecules: +Creating 435 Molecule for Component 1; There are 435 Molecules of that component in the System +Delta E in creating molecules: +Creating 436 Molecule for Component 1; There are 436 Molecules of that component in the System +Delta E in creating molecules: +Creating 437 Molecule for Component 1; There are 437 Molecules of that component in the System +Delta E in creating molecules: +Creating 438 Molecule for Component 1; There are 438 Molecules of that component in the System +Delta E in creating molecules: +Creating 439 Molecule for Component 1; There are 439 Molecules of that component in the System +Delta E in creating molecules: +Creating 440 Molecule for Component 1; There are 440 Molecules of that component in the System +Delta E in creating molecules: +Creating 441 Molecule for Component 1; There are 441 Molecules of that component in the System +Delta E in creating molecules: +Creating 442 Molecule for Component 1; There are 442 Molecules of that component in the System +Delta E in creating molecules: +Creating 443 Molecule for Component 1; There are 443 Molecules of that component in the System +Delta E in creating molecules: +Creating 444 Molecule for Component 1; There are 444 Molecules of that component in the System +Delta E in creating molecules: +Creating 445 Molecule for Component 1; There are 445 Molecules of that component in the System +Delta E in creating molecules: +Creating 446 Molecule for Component 1; There are 446 Molecules of that component in the System +Delta E in creating molecules: +Creating 447 Molecule for Component 1; There are 447 Molecules of that component in the System +Delta E in creating molecules: +Creating 448 Molecule for Component 1; There are 448 Molecules of that component in the System +Delta E in creating molecules: +Creating 449 Molecule for Component 1; There are 449 Molecules of that component in the System +Delta E in creating molecules: +Creating 450 Molecule for Component 1; There are 450 Molecules of that component in the System +Delta E in creating molecules: +Creating 451 Molecule for Component 1; There are 451 Molecules of that component in the System +Delta E in creating molecules: +Creating 452 Molecule for Component 1; There are 452 Molecules of that component in the System +Delta E in creating molecules: +Creating 453 Molecule for Component 1; There are 453 Molecules of that component in the System +Delta E in creating molecules: +Creating 454 Molecule for Component 1; There are 454 Molecules of that component in the System +Delta E in creating molecules: +Creating 455 Molecule for Component 1; There are 455 Molecules of that component in the System +Delta E in creating molecules: +Creating 456 Molecule for Component 1; There are 456 Molecules of that component in the System +Delta E in creating molecules: +Creating 457 Molecule for Component 1; There are 457 Molecules of that component in the System +Delta E in creating molecules: +Creating 458 Molecule for Component 1; There are 458 Molecules of that component in the System +Delta E in creating molecules: +Creating 459 Molecule for Component 1; There are 459 Molecules of that component in the System +Delta E in creating molecules: +Creating 460 Molecule for Component 1; There are 460 Molecules of that component in the System +Delta E in creating molecules: +Creating 461 Molecule for Component 1; There are 461 Molecules of that component in the System +Delta E in creating molecules: +Creating 462 Molecule for Component 1; There are 462 Molecules of that component in the System +Delta E in creating molecules: +Creating 463 Molecule for Component 1; There are 463 Molecules of that component in the System +Delta E in creating molecules: +Creating 464 Molecule for Component 1; There are 464 Molecules of that component in the System +Delta E in creating molecules: +Creating 465 Molecule for Component 1; There are 465 Molecules of that component in the System +Delta E in creating molecules: +Creating 466 Molecule for Component 1; There are 466 Molecules of that component in the System +Delta E in creating molecules: +Creating 467 Molecule for Component 1; There are 467 Molecules of that component in the System +Delta E in creating molecules: +Creating 468 Molecule for Component 1; There are 468 Molecules of that component in the System +Delta E in creating molecules: +Creating 469 Molecule for Component 1; There are 469 Molecules of that component in the System +Delta E in creating molecules: +Creating 470 Molecule for Component 1; There are 470 Molecules of that component in the System +Delta E in creating molecules: +Creating 471 Molecule for Component 1; There are 471 Molecules of that component in the System +Delta E in creating molecules: +Creating 472 Molecule for Component 1; There are 472 Molecules of that component in the System +Delta E in creating molecules: +Creating 473 Molecule for Component 1; There are 473 Molecules of that component in the System +Delta E in creating molecules: +Creating 474 Molecule for Component 1; There are 474 Molecules of that component in the System +Delta E in creating molecules: +Creating 475 Molecule for Component 1; There are 475 Molecules of that component in the System +Delta E in creating molecules: +Creating 476 Molecule for Component 1; There are 476 Molecules of that component in the System +Delta E in creating molecules: +Creating 477 Molecule for Component 1; There are 477 Molecules of that component in the System +Delta E in creating molecules: +Creating 478 Molecule for Component 1; There are 478 Molecules of that component in the System +Delta E in creating molecules: +Creating 479 Molecule for Component 1; There are 479 Molecules of that component in the System +Delta E in creating molecules: +Creating 480 Molecule for Component 1; There are 480 Molecules of that component in the System +Delta E in creating molecules: +Creating 481 Molecule for Component 1; There are 481 Molecules of that component in the System +Delta E in creating molecules: +Creating 482 Molecule for Component 1; There are 482 Molecules of that component in the System +Delta E in creating molecules: +Creating 483 Molecule for Component 1; There are 483 Molecules of that component in the System +Delta E in creating molecules: +Creating 484 Molecule for Component 1; There are 484 Molecules of that component in the System +Delta E in creating molecules: +Creating 485 Molecule for Component 1; There are 485 Molecules of that component in the System +Delta E in creating molecules: +Creating 486 Molecule for Component 1; There are 486 Molecules of that component in the System +Delta E in creating molecules: +Creating 487 Molecule for Component 1; There are 487 Molecules of that component in the System +Delta E in creating molecules: +Creating 488 Molecule for Component 1; There are 488 Molecules of that component in the System +Delta E in creating molecules: +Creating 489 Molecule for Component 1; There are 489 Molecules of that component in the System +Delta E in creating molecules: +Creating 490 Molecule for Component 1; There are 490 Molecules of that component in the System +Delta E in creating molecules: +Creating 491 Molecule for Component 1; There are 491 Molecules of that component in the System +Delta E in creating molecules: +Creating 492 Molecule for Component 1; There are 492 Molecules of that component in the System +Delta E in creating molecules: +Creating 493 Molecule for Component 1; There are 493 Molecules of that component in the System +Delta E in creating molecules: +Creating 494 Molecule for Component 1; There are 494 Molecules of that component in the System +Delta E in creating molecules: +Creating 495 Molecule for Component 1; There are 495 Molecules of that component in the System +Delta E in creating molecules: +Creating 496 Molecule for Component 1; There are 496 Molecules of that component in the System +Delta E in creating molecules: +Creating 497 Molecule for Component 1; There are 497 Molecules of that component in the System +Delta E in creating molecules: +Creating 498 Molecule for Component 1; There are 498 Molecules of that component in the System +Delta E in creating molecules: +Creating 499 Molecule for Component 1; There are 499 Molecules of that component in the System +Delta E in creating molecules: +Creating 500 Molecule for Component 1; There are 500 Molecules of that component in the System +Delta E in creating molecules: +Creating 501 Molecule for Component 1; There are 501 Molecules of that component in the System +Delta E in creating molecules: +Creating 502 Molecule for Component 1; There are 502 Molecules of that component in the System +Delta E in creating molecules: +Creating 503 Molecule for Component 1; There are 503 Molecules of that component in the System +Delta E in creating molecules: +Creating 504 Molecule for Component 1; There are 504 Molecules of that component in the System +Delta E in creating molecules: +Creating 505 Molecule for Component 1; There are 505 Molecules of that component in the System +Delta E in creating molecules: +Creating 506 Molecule for Component 1; There are 506 Molecules of that component in the System +Delta E in creating molecules: +Creating 507 Molecule for Component 1; There are 507 Molecules of that component in the System +Delta E in creating molecules: +Creating 508 Molecule for Component 1; There are 508 Molecules of that component in the System +Delta E in creating molecules: +Creating 509 Molecule for Component 1; There are 509 Molecules of that component in the System +Delta E in creating molecules: +Creating 510 Molecule for Component 1; There are 510 Molecules of that component in the System +Delta E in creating molecules: +Creating 511 Molecule for Component 1; There are 511 Molecules of that component in the System +Delta E in creating molecules: +Creating 512 Molecule for Component 1; There are 512 Molecules of that component in the System +Delta E in creating molecules: +Creating 513 Molecule for Component 1; There are 513 Molecules of that component in the System +Delta E in creating molecules: +Creating 514 Molecule for Component 1; There are 514 Molecules of that component in the System +Delta E in creating molecules: +Creating 515 Molecule for Component 1; There are 515 Molecules of that component in the System +Delta E in creating molecules: +Creating 516 Molecule for Component 1; There are 516 Molecules of that component in the System +Delta E in creating molecules: +Creating 517 Molecule for Component 1; There are 517 Molecules of that component in the System +Delta E in creating molecules: +Creating 518 Molecule for Component 1; There are 518 Molecules of that component in the System +Delta E in creating molecules: +Creating 519 Molecule for Component 1; There are 519 Molecules of that component in the System +Delta E in creating molecules: +Creating 520 Molecule for Component 1; There are 520 Molecules of that component in the System +Delta E in creating molecules: +Creating 521 Molecule for Component 1; There are 521 Molecules of that component in the System +Delta E in creating molecules: +Creating 522 Molecule for Component 1; There are 522 Molecules of that component in the System +Delta E in creating molecules: +Creating 523 Molecule for Component 1; There are 523 Molecules of that component in the System +Delta E in creating molecules: +Creating 524 Molecule for Component 1; There are 524 Molecules of that component in the System +Delta E in creating molecules: +Creating 525 Molecule for Component 1; There are 525 Molecules of that component in the System +Delta E in creating molecules: +Creating 526 Molecule for Component 1; There are 526 Molecules of that component in the System +Delta E in creating molecules: +Creating 527 Molecule for Component 1; There are 527 Molecules of that component in the System +Delta E in creating molecules: +Creating 528 Molecule for Component 1; There are 528 Molecules of that component in the System +Delta E in creating molecules: +Creating 529 Molecule for Component 1; There are 529 Molecules of that component in the System +Delta E in creating molecules: +Creating 530 Molecule for Component 1; There are 530 Molecules of that component in the System +Delta E in creating molecules: +Creating 531 Molecule for Component 1; There are 531 Molecules of that component in the System +Delta E in creating molecules: +Creating 532 Molecule for Component 1; There are 532 Molecules of that component in the System +Delta E in creating molecules: +Creating 533 Molecule for Component 1; There are 533 Molecules of that component in the System +Delta E in creating molecules: +Creating 534 Molecule for Component 1; There are 534 Molecules of that component in the System +Delta E in creating molecules: +Creating 535 Molecule for Component 1; There are 535 Molecules of that component in the System +Delta E in creating molecules: +Creating 536 Molecule for Component 1; There are 536 Molecules of that component in the System +Delta E in creating molecules: +Creating 537 Molecule for Component 1; There are 537 Molecules of that component in the System +Delta E in creating molecules: +Creating 538 Molecule for Component 1; There are 538 Molecules of that component in the System +Delta E in creating molecules: +Creating 539 Molecule for Component 1; There are 539 Molecules of that component in the System +Delta E in creating molecules: +Creating 540 Molecule for Component 1; There are 540 Molecules of that component in the System +Delta E in creating molecules: +Creating 541 Molecule for Component 1; There are 541 Molecules of that component in the System +Delta E in creating molecules: +Creating 542 Molecule for Component 1; There are 542 Molecules of that component in the System +Delta E in creating molecules: +Creating 543 Molecule for Component 1; There are 543 Molecules of that component in the System +Delta E in creating molecules: +Creating 544 Molecule for Component 1; There are 544 Molecules of that component in the System +Delta E in creating molecules: +Creating 545 Molecule for Component 1; There are 545 Molecules of that component in the System +Delta E in creating molecules: +Creating 546 Molecule for Component 1; There are 546 Molecules of that component in the System +Delta E in creating molecules: +Creating 547 Molecule for Component 1; There are 547 Molecules of that component in the System +Delta E in creating molecules: +Creating 548 Molecule for Component 1; There are 548 Molecules of that component in the System +Delta E in creating molecules: +Creating 549 Molecule for Component 1; There are 549 Molecules of that component in the System +Delta E in creating molecules: +Creating 550 Molecule for Component 1; There are 550 Molecules of that component in the System +Delta E in creating molecules: +Creating 551 Molecule for Component 1; There are 551 Molecules of that component in the System +Delta E in creating molecules: +Creating 552 Molecule for Component 1; There are 552 Molecules of that component in the System +Delta E in creating molecules: +Creating 553 Molecule for Component 1; There are 553 Molecules of that component in the System +Delta E in creating molecules: +Creating 554 Molecule for Component 1; There are 554 Molecules of that component in the System +Delta E in creating molecules: +Creating 555 Molecule for Component 1; There are 555 Molecules of that component in the System +Delta E in creating molecules: +Creating 556 Molecule for Component 1; There are 556 Molecules of that component in the System +Delta E in creating molecules: +Creating 557 Molecule for Component 1; There are 557 Molecules of that component in the System +Delta E in creating molecules: +Creating 558 Molecule for Component 1; There are 558 Molecules of that component in the System +Delta E in creating molecules: +Creating 559 Molecule for Component 1; There are 559 Molecules of that component in the System +Delta E in creating molecules: +Creating 560 Molecule for Component 1; There are 560 Molecules of that component in the System +Delta E in creating molecules: +Creating 561 Molecule for Component 1; There are 561 Molecules of that component in the System +Delta E in creating molecules: +Creating 562 Molecule for Component 1; There are 562 Molecules of that component in the System +Delta E in creating molecules: +Creating 563 Molecule for Component 1; There are 563 Molecules of that component in the System +Delta E in creating molecules: +Creating 564 Molecule for Component 1; There are 564 Molecules of that component in the System +Delta E in creating molecules: +Creating 565 Molecule for Component 1; There are 565 Molecules of that component in the System +Delta E in creating molecules: +Creating 566 Molecule for Component 1; There are 566 Molecules of that component in the System +Delta E in creating molecules: +Creating 567 Molecule for Component 1; There are 567 Molecules of that component in the System +Delta E in creating molecules: +Creating 568 Molecule for Component 1; There are 568 Molecules of that component in the System +Delta E in creating molecules: +Creating 569 Molecule for Component 1; There are 569 Molecules of that component in the System +Delta E in creating molecules: +Creating 570 Molecule for Component 1; There are 570 Molecules of that component in the System +Delta E in creating molecules: +Creating 571 Molecule for Component 1; There are 571 Molecules of that component in the System +Delta E in creating molecules: +Creating 572 Molecule for Component 1; There are 572 Molecules of that component in the System +Delta E in creating molecules: +Creating 573 Molecule for Component 1; There are 573 Molecules of that component in the System +Delta E in creating molecules: +Creating 574 Molecule for Component 1; There are 574 Molecules of that component in the System +Delta E in creating molecules: +Creating 575 Molecule for Component 1; There are 575 Molecules of that component in the System +Delta E in creating molecules: +Creating 576 Molecule for Component 1; There are 576 Molecules of that component in the System +Delta E in creating molecules: +Creating 577 Molecule for Component 1; There are 577 Molecules of that component in the System +Delta E in creating molecules: +Creating 578 Molecule for Component 1; There are 578 Molecules of that component in the System +Delta E in creating molecules: +Creating 579 Molecule for Component 1; There are 579 Molecules of that component in the System +Delta E in creating molecules: +Creating 580 Molecule for Component 1; There are 580 Molecules of that component in the System +Delta E in creating molecules: +Creating 581 Molecule for Component 1; There are 581 Molecules of that component in the System +Delta E in creating molecules: +Creating 582 Molecule for Component 1; There are 582 Molecules of that component in the System +Delta E in creating molecules: +Creating 583 Molecule for Component 1; There are 583 Molecules of that component in the System +Delta E in creating molecules: +Creating 584 Molecule for Component 1; There are 584 Molecules of that component in the System +Delta E in creating molecules: +Creating 585 Molecule for Component 1; There are 585 Molecules of that component in the System +Delta E in creating molecules: +Creating 586 Molecule for Component 1; There are 586 Molecules of that component in the System +Delta E in creating molecules: +Creating 587 Molecule for Component 1; There are 587 Molecules of that component in the System +Delta E in creating molecules: +Creating 588 Molecule for Component 1; There are 588 Molecules of that component in the System +Delta E in creating molecules: +Creating 589 Molecule for Component 1; There are 589 Molecules of that component in the System +Delta E in creating molecules: +Creating 590 Molecule for Component 1; There are 590 Molecules of that component in the System +Delta E in creating molecules: +Creating 591 Molecule for Component 1; There are 591 Molecules of that component in the System +Delta E in creating molecules: +Creating 592 Molecule for Component 1; There are 592 Molecules of that component in the System +Delta E in creating molecules: +Creating 593 Molecule for Component 1; There are 593 Molecules of that component in the System +Delta E in creating molecules: +Creating 594 Molecule for Component 1; There are 594 Molecules of that component in the System +Delta E in creating molecules: +Creating 595 Molecule for Component 1; There are 595 Molecules of that component in the System +Delta E in creating molecules: +Creating 596 Molecule for Component 1; There are 596 Molecules of that component in the System +Delta E in creating molecules: +Creating 597 Molecule for Component 1; There are 597 Molecules of that component in the System +Delta E in creating molecules: +Creating 598 Molecule for Component 1; There are 598 Molecules of that component in the System +Delta E in creating molecules: +Creating 598 Molecule for Component 1; There are 598 Molecules of that component in the System +Delta E in creating molecules: +Creating 599 Molecule for Component 1; There are 599 Molecules of that component in the System +Delta E in creating molecules: +Creating 600 Molecule for Component 1; There are 600 Molecules of that component in the System +Delta E in creating molecules: +Creating 601 Molecule for Component 1; There are 601 Molecules of that component in the System +Delta E in creating molecules: +Creating 602 Molecule for Component 1; There are 602 Molecules of that component in the System +Delta E in creating molecules: +Creating 603 Molecule for Component 1; There are 603 Molecules of that component in the System +Delta E in creating molecules: +Creating 604 Molecule for Component 1; There are 604 Molecules of that component in the System +Delta E in creating molecules: +Creating 605 Molecule for Component 1; There are 605 Molecules of that component in the System +Delta E in creating molecules: +Creating 606 Molecule for Component 1; There are 606 Molecules of that component in the System +Delta E in creating molecules: +Creating 607 Molecule for Component 1; There are 607 Molecules of that component in the System +Delta E in creating molecules: +Creating 608 Molecule for Component 1; There are 608 Molecules of that component in the System +Delta E in creating molecules: +Creating 609 Molecule for Component 1; There are 609 Molecules of that component in the System +Delta E in creating molecules: +Creating 610 Molecule for Component 1; There are 610 Molecules of that component in the System +Delta E in creating molecules: +Creating 611 Molecule for Component 1; There are 611 Molecules of that component in the System +Delta E in creating molecules: +Creating 612 Molecule for Component 1; There are 612 Molecules of that component in the System +Delta E in creating molecules: +Creating 613 Molecule for Component 1; There are 613 Molecules of that component in the System +Delta E in creating molecules: +Creating 614 Molecule for Component 1; There are 614 Molecules of that component in the System +Delta E in creating molecules: +Creating 615 Molecule for Component 1; There are 615 Molecules of that component in the System +Delta E in creating molecules: +Creating 616 Molecule for Component 1; There are 616 Molecules of that component in the System +Delta E in creating molecules: +Creating 617 Molecule for Component 1; There are 617 Molecules of that component in the System +Delta E in creating molecules: +Creating 618 Molecule for Component 1; There are 618 Molecules of that component in the System +Delta E in creating molecules: +Creating 619 Molecule for Component 1; There are 619 Molecules of that component in the System +Delta E in creating molecules: +Creating 620 Molecule for Component 1; There are 620 Molecules of that component in the System +Delta E in creating molecules: +Creating 621 Molecule for Component 1; There are 621 Molecules of that component in the System +Delta E in creating molecules: +Creating 622 Molecule for Component 1; There are 622 Molecules of that component in the System +Delta E in creating molecules: +Creating 623 Molecule for Component 1; There are 623 Molecules of that component in the System +Delta E in creating molecules: +Creating 624 Molecule for Component 1; There are 624 Molecules of that component in the System +Delta E in creating molecules: +Creating 625 Molecule for Component 1; There are 625 Molecules of that component in the System +Delta E in creating molecules: +Creating 626 Molecule for Component 1; There are 626 Molecules of that component in the System +Delta E in creating molecules: +Creating 627 Molecule for Component 1; There are 627 Molecules of that component in the System +Delta E in creating molecules: +Creating 628 Molecule for Component 1; There are 628 Molecules of that component in the System +Delta E in creating molecules: +Creating 629 Molecule for Component 1; There are 629 Molecules of that component in the System +Delta E in creating molecules: +Creating 630 Molecule for Component 1; There are 630 Molecules of that component in the System +Delta E in creating molecules: +Creating 631 Molecule for Component 1; There are 631 Molecules of that component in the System +Delta E in creating molecules: +Creating 632 Molecule for Component 1; There are 632 Molecules of that component in the System +Delta E in creating molecules: +Creating 633 Molecule for Component 1; There are 633 Molecules of that component in the System +Delta E in creating molecules: +Creating 634 Molecule for Component 1; There are 634 Molecules of that component in the System +Delta E in creating molecules: +Creating 635 Molecule for Component 1; There are 635 Molecules of that component in the System +Delta E in creating molecules: +Creating 636 Molecule for Component 1; There are 636 Molecules of that component in the System +Delta E in creating molecules: +Creating 637 Molecule for Component 1; There are 637 Molecules of that component in the System +Delta E in creating molecules: +Creating 638 Molecule for Component 1; There are 638 Molecules of that component in the System +Delta E in creating molecules: +Creating 639 Molecule for Component 1; There are 639 Molecules of that component in the System +Delta E in creating molecules: +Creating 639 Molecule for Component 1; There are 639 Molecules of that component in the System +Delta E in creating molecules: +Creating 640 Molecule for Component 1; There are 640 Molecules of that component in the System +Delta E in creating molecules: +Creating 641 Molecule for Component 1; There are 641 Molecules of that component in the System +Delta E in creating molecules: +Creating 642 Molecule for Component 1; There are 642 Molecules of that component in the System +Delta E in creating molecules: +Creating 643 Molecule for Component 1; There are 643 Molecules of that component in the System +Delta E in creating molecules: +Creating 644 Molecule for Component 1; There are 644 Molecules of that component in the System +Delta E in creating molecules: +Creating 645 Molecule for Component 1; There are 645 Molecules of that component in the System +Delta E in creating molecules: +Creating 646 Molecule for Component 1; There are 646 Molecules of that component in the System +Delta E in creating molecules: +Creating 647 Molecule for Component 1; There are 647 Molecules of that component in the System +Delta E in creating molecules: +Creating 648 Molecule for Component 1; There are 648 Molecules of that component in the System +Delta E in creating molecules: +Creating 649 Molecule for Component 1; There are 649 Molecules of that component in the System +Delta E in creating molecules: +Creating 650 Molecule for Component 1; There are 650 Molecules of that component in the System +Delta E in creating molecules: +Creating 651 Molecule for Component 1; There are 651 Molecules of that component in the System +Delta E in creating molecules: +Creating 652 Molecule for Component 1; There are 652 Molecules of that component in the System +Delta E in creating molecules: +Creating 653 Molecule for Component 1; There are 653 Molecules of that component in the System +Delta E in creating molecules: +Creating 653 Molecule for Component 1; There are 653 Molecules of that component in the System +Delta E in creating molecules: +Creating 654 Molecule for Component 1; There are 654 Molecules of that component in the System +Delta E in creating molecules: +Creating 655 Molecule for Component 1; There are 655 Molecules of that component in the System +Delta E in creating molecules: +Creating 656 Molecule for Component 1; There are 656 Molecules of that component in the System +Delta E in creating molecules: +Creating 657 Molecule for Component 1; There are 657 Molecules of that component in the System +Delta E in creating molecules: +Creating 658 Molecule for Component 1; There are 658 Molecules of that component in the System +Delta E in creating molecules: +Creating 659 Molecule for Component 1; There are 659 Molecules of that component in the System +Delta E in creating molecules: +Creating 660 Molecule for Component 1; There are 660 Molecules of that component in the System +Delta E in creating molecules: +Creating 661 Molecule for Component 1; There are 661 Molecules of that component in the System +Delta E in creating molecules: +Creating 662 Molecule for Component 1; There are 662 Molecules of that component in the System +Delta E in creating molecules: +Creating 663 Molecule for Component 1; There are 663 Molecules of that component in the System +Delta E in creating molecules: +Creating 664 Molecule for Component 1; There are 664 Molecules of that component in the System +Delta E in creating molecules: +Creating 665 Molecule for Component 1; There are 665 Molecules of that component in the System +Delta E in creating molecules: +Creating 666 Molecule for Component 1; There are 666 Molecules of that component in the System +Delta E in creating molecules: +Creating 667 Molecule for Component 1; There are 667 Molecules of that component in the System +Delta E in creating molecules: +Creating 668 Molecule for Component 1; There are 668 Molecules of that component in the System +Delta E in creating molecules: +Creating 669 Molecule for Component 1; There are 669 Molecules of that component in the System +Delta E in creating molecules: +Creating 670 Molecule for Component 1; There are 670 Molecules of that component in the System +Delta E in creating molecules: +Creating 671 Molecule for Component 1; There are 671 Molecules of that component in the System +Delta E in creating molecules: +Creating 672 Molecule for Component 1; There are 672 Molecules of that component in the System +Delta E in creating molecules: +Creating 673 Molecule for Component 1; There are 673 Molecules of that component in the System +Delta E in creating molecules: +Creating 674 Molecule for Component 1; There are 674 Molecules of that component in the System +Delta E in creating molecules: +Creating 674 Molecule for Component 1; There are 674 Molecules of that component in the System +Delta E in creating molecules: +Creating 675 Molecule for Component 1; There are 675 Molecules of that component in the System +Delta E in creating molecules: +Creating 676 Molecule for Component 1; There are 676 Molecules of that component in the System +Delta E in creating molecules: +Creating 677 Molecule for Component 1; There are 677 Molecules of that component in the System +Delta E in creating molecules: +Creating 678 Molecule for Component 1; There are 678 Molecules of that component in the System +Delta E in creating molecules: +Creating 679 Molecule for Component 1; There are 679 Molecules of that component in the System +Delta E in creating molecules: +Creating 680 Molecule for Component 1; There are 680 Molecules of that component in the System +Delta E in creating molecules: +Creating 681 Molecule for Component 1; There are 681 Molecules of that component in the System +Delta E in creating molecules: +Creating 682 Molecule for Component 1; There are 682 Molecules of that component in the System +Delta E in creating molecules: +Creating 683 Molecule for Component 1; There are 683 Molecules of that component in the System +Delta E in creating molecules: +Creating 684 Molecule for Component 1; There are 684 Molecules of that component in the System +Delta E in creating molecules: +Creating 684 Molecule for Component 1; There are 684 Molecules of that component in the System +Delta E in creating molecules: +Creating 685 Molecule for Component 1; There are 685 Molecules of that component in the System +Delta E in creating molecules: +Creating 686 Molecule for Component 1; There are 686 Molecules of that component in the System +Delta E in creating molecules: +Creating 687 Molecule for Component 1; There are 687 Molecules of that component in the System +Delta E in creating molecules: +Creating 688 Molecule for Component 1; There are 688 Molecules of that component in the System +Delta E in creating molecules: +Creating 689 Molecule for Component 1; There are 689 Molecules of that component in the System +Delta E in creating molecules: +Creating 690 Molecule for Component 1; There are 690 Molecules of that component in the System +Delta E in creating molecules: +Creating 691 Molecule for Component 1; There are 691 Molecules of that component in the System +Delta E in creating molecules: +Creating 692 Molecule for Component 1; There are 692 Molecules of that component in the System +Delta E in creating molecules: +Creating 693 Molecule for Component 1; There are 693 Molecules of that component in the System +Delta E in creating molecules: +Creating 694 Molecule for Component 1; There are 694 Molecules of that component in the System +Delta E in creating molecules: +Creating 695 Molecule for Component 1; There are 695 Molecules of that component in the System +Delta E in creating molecules: +Creating 696 Molecule for Component 1; There are 696 Molecules of that component in the System +Delta E in creating molecules: +Creating 697 Molecule for Component 1; There are 697 Molecules of that component in the System +Delta E in creating molecules: +Creating 698 Molecule for Component 1; There are 698 Molecules of that component in the System +Delta E in creating molecules: +Creating 699 Molecule for Component 1; There are 699 Molecules of that component in the System +Delta E in creating molecules: +Creating 700 Molecule for Component 1; There are 700 Molecules of that component in the System +Delta E in creating molecules: +Creating 701 Molecule for Component 1; There are 701 Molecules of that component in the System +Delta E in creating molecules: +Creating 702 Molecule for Component 1; There are 702 Molecules of that component in the System +Delta E in creating molecules: +Creating 703 Molecule for Component 1; There are 703 Molecules of that component in the System +Delta E in creating molecules: +Creating 704 Molecule for Component 1; There are 704 Molecules of that component in the System +Delta E in creating molecules: +Creating 705 Molecule for Component 1; There are 705 Molecules of that component in the System +Delta E in creating molecules: +Creating 706 Molecule for Component 1; There are 706 Molecules of that component in the System +Delta E in creating molecules: +Creating 707 Molecule for Component 1; There are 707 Molecules of that component in the System +Delta E in creating molecules: +Creating 708 Molecule for Component 1; There are 708 Molecules of that component in the System +Delta E in creating molecules: +Creating 709 Molecule for Component 1; There are 709 Molecules of that component in the System +Delta E in creating molecules: +Creating 710 Molecule for Component 1; There are 710 Molecules of that component in the System +Delta E in creating molecules: +Creating 711 Molecule for Component 1; There are 711 Molecules of that component in the System +Delta E in creating molecules: +Creating 712 Molecule for Component 1; There are 712 Molecules of that component in the System +Delta E in creating molecules: +Creating 713 Molecule for Component 1; There are 713 Molecules of that component in the System +Delta E in creating molecules: +Creating 714 Molecule for Component 1; There are 714 Molecules of that component in the System +Delta E in creating molecules: +Creating 715 Molecule for Component 1; There are 715 Molecules of that component in the System +Delta E in creating molecules: +Creating 716 Molecule for Component 1; There are 716 Molecules of that component in the System +Delta E in creating molecules: +Creating 717 Molecule for Component 1; There are 717 Molecules of that component in the System +Delta E in creating molecules: +Creating 718 Molecule for Component 1; There are 718 Molecules of that component in the System +Delta E in creating molecules: +Creating 719 Molecule for Component 1; There are 719 Molecules of that component in the System +Delta E in creating molecules: +Creating 720 Molecule for Component 1; There are 720 Molecules of that component in the System +Delta E in creating molecules: +Creating 721 Molecule for Component 1; There are 721 Molecules of that component in the System +Delta E in creating molecules: +Creating 722 Molecule for Component 1; There are 722 Molecules of that component in the System +Delta E in creating molecules: +Creating 723 Molecule for Component 1; There are 723 Molecules of that component in the System +Delta E in creating molecules: +Creating 724 Molecule for Component 1; There are 724 Molecules of that component in the System +Delta E in creating molecules: +Creating 725 Molecule for Component 1; There are 725 Molecules of that component in the System +Delta E in creating molecules: +Creating 726 Molecule for Component 1; There are 726 Molecules of that component in the System +Delta E in creating molecules: +Creating 727 Molecule for Component 1; There are 727 Molecules of that component in the System +Delta E in creating molecules: +Creating 728 Molecule for Component 1; There are 728 Molecules of that component in the System +Delta E in creating molecules: +Creating 729 Molecule for Component 1; There are 729 Molecules of that component in the System +Delta E in creating molecules: +Creating 730 Molecule for Component 1; There are 730 Molecules of that component in the System +Delta E in creating molecules: +Creating 731 Molecule for Component 1; There are 731 Molecules of that component in the System +Delta E in creating molecules: +Creating 732 Molecule for Component 1; There are 732 Molecules of that component in the System +Delta E in creating molecules: +Creating 733 Molecule for Component 1; There are 733 Molecules of that component in the System +Delta E in creating molecules: +Creating 734 Molecule for Component 1; There are 734 Molecules of that component in the System +Delta E in creating molecules: +Creating 735 Molecule for Component 1; There are 735 Molecules of that component in the System +Delta E in creating molecules: +Creating 736 Molecule for Component 1; There are 736 Molecules of that component in the System +Delta E in creating molecules: +Creating 737 Molecule for Component 1; There are 737 Molecules of that component in the System +Delta E in creating molecules: +Creating 738 Molecule for Component 1; There are 738 Molecules of that component in the System +Delta E in creating molecules: +Creating 739 Molecule for Component 1; There are 739 Molecules of that component in the System +Delta E in creating molecules: +Creating 740 Molecule for Component 1; There are 740 Molecules of that component in the System +Delta E in creating molecules: +Creating 741 Molecule for Component 1; There are 741 Molecules of that component in the System +Delta E in creating molecules: +Creating 742 Molecule for Component 1; There are 742 Molecules of that component in the System +Delta E in creating molecules: +Creating 743 Molecule for Component 1; There are 743 Molecules of that component in the System +Delta E in creating molecules: +Creating 744 Molecule for Component 1; There are 744 Molecules of that component in the System +Delta E in creating molecules: +Creating 745 Molecule for Component 1; There are 745 Molecules of that component in the System +Delta E in creating molecules: +Creating 746 Molecule for Component 1; There are 746 Molecules of that component in the System +Delta E in creating molecules: +Creating 747 Molecule for Component 1; There are 747 Molecules of that component in the System +Delta E in creating molecules: +Creating 748 Molecule for Component 1; There are 748 Molecules of that component in the System +Delta E in creating molecules: +Creating 749 Molecule for Component 1; There are 749 Molecules of that component in the System +Delta E in creating molecules: +Creating 750 Molecule for Component 1; There are 750 Molecules of that component in the System +Delta E in creating molecules: +Creating 751 Molecule for Component 1; There are 751 Molecules of that component in the System +Delta E in creating molecules: +Creating 752 Molecule for Component 1; There are 752 Molecules of that component in the System +Delta E in creating molecules: +Creating 753 Molecule for Component 1; There are 753 Molecules of that component in the System +Delta E in creating molecules: +Creating 754 Molecule for Component 1; There are 754 Molecules of that component in the System +Delta E in creating molecules: +Creating 755 Molecule for Component 1; There are 755 Molecules of that component in the System +Delta E in creating molecules: +Creating 756 Molecule for Component 1; There are 756 Molecules of that component in the System +Delta E in creating molecules: +Creating 757 Molecule for Component 1; There are 757 Molecules of that component in the System +Delta E in creating molecules: +Creating 757 Molecule for Component 1; There are 757 Molecules of that component in the System +Delta E in creating molecules: +Creating 758 Molecule for Component 1; There are 758 Molecules of that component in the System +Delta E in creating molecules: +Creating 759 Molecule for Component 1; There are 759 Molecules of that component in the System +Delta E in creating molecules: +Creating 760 Molecule for Component 1; There are 760 Molecules of that component in the System +Delta E in creating molecules: +Creating 761 Molecule for Component 1; There are 761 Molecules of that component in the System +Delta E in creating molecules: +Creating 762 Molecule for Component 1; There are 762 Molecules of that component in the System +Delta E in creating molecules: +Creating 763 Molecule for Component 1; There are 763 Molecules of that component in the System +Delta E in creating molecules: +Creating 764 Molecule for Component 1; There are 764 Molecules of that component in the System +Delta E in creating molecules: +Creating 765 Molecule for Component 1; There are 765 Molecules of that component in the System +Delta E in creating molecules: +Creating 766 Molecule for Component 1; There are 766 Molecules of that component in the System +Delta E in creating molecules: +Creating 766 Molecule for Component 1; There are 766 Molecules of that component in the System +Delta E in creating molecules: +Creating 767 Molecule for Component 1; There are 767 Molecules of that component in the System +Delta E in creating molecules: +Creating 768 Molecule for Component 1; There are 768 Molecules of that component in the System +Delta E in creating molecules: +Creating 769 Molecule for Component 1; There are 769 Molecules of that component in the System +Delta E in creating molecules: +Creating 770 Molecule for Component 1; There are 770 Molecules of that component in the System +Delta E in creating molecules: +Creating 770 Molecule for Component 1; There are 770 Molecules of that component in the System +Delta E in creating molecules: +Creating 771 Molecule for Component 1; There are 771 Molecules of that component in the System +Delta E in creating molecules: +Creating 772 Molecule for Component 1; There are 772 Molecules of that component in the System +Delta E in creating molecules: +Creating 773 Molecule for Component 1; There are 773 Molecules of that component in the System +Delta E in creating molecules: +Creating 774 Molecule for Component 1; There are 774 Molecules of that component in the System +Delta E in creating molecules: +Creating 775 Molecule for Component 1; There are 775 Molecules of that component in the System +Delta E in creating molecules: +Creating 776 Molecule for Component 1; There are 776 Molecules of that component in the System +Delta E in creating molecules: +Creating 777 Molecule for Component 1; There are 777 Molecules of that component in the System +Delta E in creating molecules: +Creating 778 Molecule for Component 1; There are 778 Molecules of that component in the System +Delta E in creating molecules: +Creating 779 Molecule for Component 1; There are 779 Molecules of that component in the System +Delta E in creating molecules: +Creating 780 Molecule for Component 1; There are 780 Molecules of that component in the System +Delta E in creating molecules: +Creating 781 Molecule for Component 1; There are 781 Molecules of that component in the System +Delta E in creating molecules: +Creating 782 Molecule for Component 1; There are 782 Molecules of that component in the System +Delta E in creating molecules: +Creating 783 Molecule for Component 1; There are 783 Molecules of that component in the System +Delta E in creating molecules: +Creating 784 Molecule for Component 1; There are 784 Molecules of that component in the System +Delta E in creating molecules: +Creating 784 Molecule for Component 1; There are 784 Molecules of that component in the System +Delta E in creating molecules: +Creating 785 Molecule for Component 1; There are 785 Molecules of that component in the System +Delta E in creating molecules: +Creating 786 Molecule for Component 1; There are 786 Molecules of that component in the System +Delta E in creating molecules: +Creating 787 Molecule for Component 1; There are 787 Molecules of that component in the System +Delta E in creating molecules: +Creating 788 Molecule for Component 1; There are 788 Molecules of that component in the System +Delta E in creating molecules: +Creating 789 Molecule for Component 1; There are 789 Molecules of that component in the System +Delta E in creating molecules: +Creating 790 Molecule for Component 1; There are 790 Molecules of that component in the System +Delta E in creating molecules: +Creating 791 Molecule for Component 1; There are 791 Molecules of that component in the System +Delta E in creating molecules: +Creating 792 Molecule for Component 1; There are 792 Molecules of that component in the System +Delta E in creating molecules: +Creating 793 Molecule for Component 1; There are 793 Molecules of that component in the System +Delta E in creating molecules: +Creating 794 Molecule for Component 1; There are 794 Molecules of that component in the System +Delta E in creating molecules: +Creating 795 Molecule for Component 1; There are 795 Molecules of that component in the System +Delta E in creating molecules: +Creating 796 Molecule for Component 1; There are 796 Molecules of that component in the System +Delta E in creating molecules: +Creating 797 Molecule for Component 1; There are 797 Molecules of that component in the System +Delta E in creating molecules: +Creating 797 Molecule for Component 1; There are 797 Molecules of that component in the System +Delta E in creating molecules: +Creating 798 Molecule for Component 1; There are 798 Molecules of that component in the System +Delta E in creating molecules: +Creating 799 Molecule for Component 1; There are 799 Molecules of that component in the System +Delta E in creating molecules: +Creating 800 Molecule for Component 1; There are 800 Molecules of that component in the System +Delta E in creating molecules: +Creating 801 Molecule for Component 1; There are 801 Molecules of that component in the System +Delta E in creating molecules: +Creating 802 Molecule for Component 1; There are 802 Molecules of that component in the System +Delta E in creating molecules: +Creating 803 Molecule for Component 1; There are 803 Molecules of that component in the System +Delta E in creating molecules: +Creating 804 Molecule for Component 1; There are 804 Molecules of that component in the System +Delta E in creating molecules: +Creating 804 Molecule for Component 1; There are 804 Molecules of that component in the System +Delta E in creating molecules: +Creating 805 Molecule for Component 1; There are 805 Molecules of that component in the System +Delta E in creating molecules: +Creating 806 Molecule for Component 1; There are 806 Molecules of that component in the System +Delta E in creating molecules: +Creating 807 Molecule for Component 1; There are 807 Molecules of that component in the System +Delta E in creating molecules: +Creating 808 Molecule for Component 1; There are 808 Molecules of that component in the System +Delta E in creating molecules: +Creating 809 Molecule for Component 1; There are 809 Molecules of that component in the System +Delta E in creating molecules: +Creating 810 Molecule for Component 1; There are 810 Molecules of that component in the System +Delta E in creating molecules: +Creating 811 Molecule for Component 1; There are 811 Molecules of that component in the System +Delta E in creating molecules: +Creating 812 Molecule for Component 1; There are 812 Molecules of that component in the System +Delta E in creating molecules: +Creating 813 Molecule for Component 1; There are 813 Molecules of that component in the System +Delta E in creating molecules: +Creating 814 Molecule for Component 1; There are 814 Molecules of that component in the System +Delta E in creating molecules: +Creating 814 Molecule for Component 1; There are 814 Molecules of that component in the System +Delta E in creating molecules: +Creating 815 Molecule for Component 1; There are 815 Molecules of that component in the System +Delta E in creating molecules: +Creating 816 Molecule for Component 1; There are 816 Molecules of that component in the System +Delta E in creating molecules: +Creating 817 Molecule for Component 1; There are 817 Molecules of that component in the System +Delta E in creating molecules: +Creating 818 Molecule for Component 1; There are 818 Molecules of that component in the System +Delta E in creating molecules: +Creating 819 Molecule for Component 1; There are 819 Molecules of that component in the System +Delta E in creating molecules: +Creating 820 Molecule for Component 1; There are 820 Molecules of that component in the System +Delta E in creating molecules: +Creating 821 Molecule for Component 1; There are 821 Molecules of that component in the System +Delta E in creating molecules: +Creating 822 Molecule for Component 1; There are 822 Molecules of that component in the System +Delta E in creating molecules: +Creating 823 Molecule for Component 1; There are 823 Molecules of that component in the System +Delta E in creating molecules: +Creating 823 Molecule for Component 1; There are 823 Molecules of that component in the System +Delta E in creating molecules: +Creating 824 Molecule for Component 1; There are 824 Molecules of that component in the System +Delta E in creating molecules: +Creating 825 Molecule for Component 1; There are 825 Molecules of that component in the System +Delta E in creating molecules: +Creating 825 Molecule for Component 1; There are 825 Molecules of that component in the System +Delta E in creating molecules: +Creating 826 Molecule for Component 1; There are 826 Molecules of that component in the System +Delta E in creating molecules: +Creating 827 Molecule for Component 1; There are 827 Molecules of that component in the System +Delta E in creating molecules: +Creating 828 Molecule for Component 1; There are 828 Molecules of that component in the System +Delta E in creating molecules: +Creating 829 Molecule for Component 1; There are 829 Molecules of that component in the System +Delta E in creating molecules: +Creating 830 Molecule for Component 1; There are 830 Molecules of that component in the System +Delta E in creating molecules: +Creating 831 Molecule for Component 1; There are 831 Molecules of that component in the System +Delta E in creating molecules: +Creating 832 Molecule for Component 1; There are 832 Molecules of that component in the System +Delta E in creating molecules: +Creating 833 Molecule for Component 1; There are 833 Molecules of that component in the System +Delta E in creating molecules: +Creating 834 Molecule for Component 1; There are 834 Molecules of that component in the System +Delta E in creating molecules: +Creating 835 Molecule for Component 1; There are 835 Molecules of that component in the System +Delta E in creating molecules: +Creating 836 Molecule for Component 1; There are 836 Molecules of that component in the System +Delta E in creating molecules: +Creating 836 Molecule for Component 1; There are 836 Molecules of that component in the System +Delta E in creating molecules: +Creating 837 Molecule for Component 1; There are 837 Molecules of that component in the System +Delta E in creating molecules: +Creating 838 Molecule for Component 1; There are 838 Molecules of that component in the System +Delta E in creating molecules: +Creating 839 Molecule for Component 1; There are 839 Molecules of that component in the System +Delta E in creating molecules: +Creating 840 Molecule for Component 1; There are 840 Molecules of that component in the System +Delta E in creating molecules: +Creating 840 Molecule for Component 1; There are 840 Molecules of that component in the System +Delta E in creating molecules: +Creating 841 Molecule for Component 1; There are 841 Molecules of that component in the System +Delta E in creating molecules: +Creating 842 Molecule for Component 1; There are 842 Molecules of that component in the System +Delta E in creating molecules: +Creating 843 Molecule for Component 1; There are 843 Molecules of that component in the System +Delta E in creating molecules: +Creating 844 Molecule for Component 1; There are 844 Molecules of that component in the System +Delta E in creating molecules: +Creating 845 Molecule for Component 1; There are 845 Molecules of that component in the System +Delta E in creating molecules: +Creating 846 Molecule for Component 1; There are 846 Molecules of that component in the System +Delta E in creating molecules: +Creating 847 Molecule for Component 1; There are 847 Molecules of that component in the System +Delta E in creating molecules: +Creating 848 Molecule for Component 1; There are 848 Molecules of that component in the System +Delta E in creating molecules: +Creating 849 Molecule for Component 1; There are 849 Molecules of that component in the System +Delta E in creating molecules: +Creating 850 Molecule for Component 1; There are 850 Molecules of that component in the System +Delta E in creating molecules: +Creating 851 Molecule for Component 1; There are 851 Molecules of that component in the System +Delta E in creating molecules: +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 805510.61821; Real: -110548.90132 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 805510.61821, Real: -110548.90132 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 8613.80061, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 10298443.67219 (12386188.29916 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 10284964.46301 (12369976.52694 kJ/mol) +HostEwald took 0.05025 sec +Ewald Summation (total energy) on the CPU took 0.05025 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 3610, GPU WV: 3610 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 8.03656 -2.89960, GPU: 8.03656 -2.89960 +Wave Vector 8, CPU: 1.98651 -2.56010, GPU: 1.98651 -2.56010 +Wave Vector 9, CPU: 3.45647 2.50655, GPU: 3.45647 2.50655 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00089 secs +Ewald Summation (total energy) on the GPU took 0.00053 secs +Total GPU Energy: +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +================================== +== RUNNING INITIALIZATION PHASE == +================================== +Box 0, Volume: 59319.00000 +Total Volume: 417230.00000 +INITIALIZATION Cycle: 0, 852 Adsorbate Molecules, Total Energy: 680421.28697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 10, 852 Adsorbate Molecules, Total Energy: 660901.82749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 20, 851 Adsorbate Molecules, Total Energy: 659064.14027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 30, 851 Adsorbate Molecules, Total Energy: 99946.48700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 40, 851 Adsorbate Molecules, Total Energy: 99946.48700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 50, 848 Adsorbate Molecules, Total Energy: 94831.84203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 60, 848 Adsorbate Molecules, Total Energy: 90713.45389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 70, 847 Adsorbate Molecules, Total Energy: 91856.81615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 80, 846 Adsorbate Molecules, Total Energy: 94181.09848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 90, 846 Adsorbate Molecules, Total Energy: 53818.71914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 100, 846 Adsorbate Molecules, Total Energy: -244946.93964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 110, 844 Adsorbate Molecules, Total Energy: -242314.25432 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 120, 843 Adsorbate Molecules, Total Energy: -258982.31918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 130, 842 Adsorbate Molecules, Total Energy: -259766.95683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 140, 843 Adsorbate Molecules, Total Energy: -383687.14176 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 150, 843 Adsorbate Molecules, Total Energy: -383024.92006 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 160, 842 Adsorbate Molecules, Total Energy: -381801.10533 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 170, 841 Adsorbate Molecules, Total Energy: -441242.53583 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 180, 840 Adsorbate Molecules, Total Energy: -439801.89548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 190, 840 Adsorbate Molecules, Total Energy: -456937.54593 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 200, 839 Adsorbate Molecules, Total Energy: -455552.07845 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 210, 839 Adsorbate Molecules, Total Energy: -456476.00002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 220, 837 Adsorbate Molecules, Total Energy: -480455.42539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 230, 837 Adsorbate Molecules, Total Energy: -478165.49011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 240, 837 Adsorbate Molecules, Total Energy: -481184.86019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 250, 836 Adsorbate Molecules, Total Energy: -480697.35737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 260, 834 Adsorbate Molecules, Total Energy: -479052.13756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 270, 833 Adsorbate Molecules, Total Energy: -477626.16747 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 280, 832 Adsorbate Molecules, Total Energy: -476832.01393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 290, 832 Adsorbate Molecules, Total Energy: -477779.51806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 300, 833 Adsorbate Molecules, Total Energy: -480584.10876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 310, 833 Adsorbate Molecules, Total Energy: -480262.75605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 320, 833 Adsorbate Molecules, Total Energy: -480892.57725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 330, 833 Adsorbate Molecules, Total Energy: -481395.92015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 340, 833 Adsorbate Molecules, Total Energy: -481510.43808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 350, 833 Adsorbate Molecules, Total Energy: -482146.98776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 360, 832 Adsorbate Molecules, Total Energy: -481516.47733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 370, 831 Adsorbate Molecules, Total Energy: -480427.90886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 380, 830 Adsorbate Molecules, Total Energy: -478177.85249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 390, 829 Adsorbate Molecules, Total Energy: -478071.91878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 400, 828 Adsorbate Molecules, Total Energy: -478853.73179 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 410, 827 Adsorbate Molecules, Total Energy: -477056.18713 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 420, 828 Adsorbate Molecules, Total Energy: -478636.14996 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 430, 826 Adsorbate Molecules, Total Energy: -475677.56145 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 440, 826 Adsorbate Molecules, Total Energy: -475366.27398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 450, 828 Adsorbate Molecules, Total Energy: -477418.84956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 460, 830 Adsorbate Molecules, Total Energy: -480429.27135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 470, 831 Adsorbate Molecules, Total Energy: -481595.69955 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 480, 829 Adsorbate Molecules, Total Energy: -479727.93691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 490, 828 Adsorbate Molecules, Total Energy: -478921.82240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 500, 828 Adsorbate Molecules, Total Energy: -477795.14402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 510, 828 Adsorbate Molecules, Total Energy: -478151.16403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 520, 828 Adsorbate Molecules, Total Energy: -478169.65659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 530, 824 Adsorbate Molecules, Total Energy: -474950.70790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 540, 824 Adsorbate Molecules, Total Energy: -475446.80593 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 550, 824 Adsorbate Molecules, Total Energy: -476067.52779 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 560, 824 Adsorbate Molecules, Total Energy: -476565.80401 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 570, 823 Adsorbate Molecules, Total Energy: -475461.98688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 580, 822 Adsorbate Molecules, Total Energy: -477062.56390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 590, 822 Adsorbate Molecules, Total Energy: -477722.55478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 600, 820 Adsorbate Molecules, Total Energy: -476230.07388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 610, 819 Adsorbate Molecules, Total Energy: -474674.10789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 620, 818 Adsorbate Molecules, Total Energy: -475967.80736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 630, 817 Adsorbate Molecules, Total Energy: -475525.00524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 640, 819 Adsorbate Molecules, Total Energy: -478566.82157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 650, 819 Adsorbate Molecules, Total Energy: -477789.66271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 660, 817 Adsorbate Molecules, Total Energy: -477418.65752 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 670, 818 Adsorbate Molecules, Total Energy: -478686.71762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 680, 818 Adsorbate Molecules, Total Energy: -478746.08714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 690, 818 Adsorbate Molecules, Total Energy: -478848.73695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 700, 818 Adsorbate Molecules, Total Energy: -478806.97419 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 710, 819 Adsorbate Molecules, Total Energy: -481672.11000 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 720, 819 Adsorbate Molecules, Total Energy: -481805.99143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 730, 819 Adsorbate Molecules, Total Energy: -484926.52572 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 740, 819 Adsorbate Molecules, Total Energy: -484853.67337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 819 Molecules || +INITIALIZATION Cycle: 750, 817 Adsorbate Molecules, Total Energy: -483935.38937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 760, 817 Adsorbate Molecules, Total Energy: -483918.59302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 770, 816 Adsorbate Molecules, Total Energy: -483260.77213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 780, 816 Adsorbate Molecules, Total Energy: -489928.08428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 790, 816 Adsorbate Molecules, Total Energy: -489528.40210 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 800, 815 Adsorbate Molecules, Total Energy: -487915.67848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 810, 813 Adsorbate Molecules, Total Energy: -485369.18475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 820, 813 Adsorbate Molecules, Total Energy: -485516.08228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 830, 812 Adsorbate Molecules, Total Energy: -484740.42119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 840, 811 Adsorbate Molecules, Total Energy: -484399.70427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 850, 811 Adsorbate Molecules, Total Energy: -484399.70427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 860, 813 Adsorbate Molecules, Total Energy: -487692.06160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 870, 812 Adsorbate Molecules, Total Energy: -485883.39652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 880, 812 Adsorbate Molecules, Total Energy: -486185.42181 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 890, 812 Adsorbate Molecules, Total Energy: -486221.68763 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 900, 814 Adsorbate Molecules, Total Energy: -489630.34094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 910, 813 Adsorbate Molecules, Total Energy: -491570.22284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 920, 810 Adsorbate Molecules, Total Energy: -488300.48070 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 930, 808 Adsorbate Molecules, Total Energy: -485640.95561 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 940, 808 Adsorbate Molecules, Total Energy: -485613.37400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 950, 807 Adsorbate Molecules, Total Energy: -486275.00073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 960, 807 Adsorbate Molecules, Total Energy: -485911.30256 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 970, 807 Adsorbate Molecules, Total Energy: -486311.59320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 980, 807 Adsorbate Molecules, Total Energy: -486769.06642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 990, 808 Adsorbate Molecules, Total Energy: -488410.71503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1000, 808 Adsorbate Molecules, Total Energy: -488315.69385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1010, 808 Adsorbate Molecules, Total Energy: -488886.71200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1020, 810 Adsorbate Molecules, Total Energy: -493280.51122 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1030, 809 Adsorbate Molecules, Total Energy: -492707.31404 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1040, 808 Adsorbate Molecules, Total Energy: -491510.15144 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1050, 807 Adsorbate Molecules, Total Energy: -490291.01965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 1060, 807 Adsorbate Molecules, Total Energy: -490429.13411 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 1070, 808 Adsorbate Molecules, Total Energy: -492526.42564 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1080, 809 Adsorbate Molecules, Total Energy: -494159.19444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1090, 808 Adsorbate Molecules, Total Energy: -493579.97164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1100, 807 Adsorbate Molecules, Total Energy: -492207.67802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 1110, 808 Adsorbate Molecules, Total Energy: -493652.95020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1120, 810 Adsorbate Molecules, Total Energy: -493574.50163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1130, 809 Adsorbate Molecules, Total Energy: -493275.15512 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1140, 808 Adsorbate Molecules, Total Energy: -492154.04974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1150, 808 Adsorbate Molecules, Total Energy: -491954.03829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1160, 807 Adsorbate Molecules, Total Energy: -491958.04480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 1170, 808 Adsorbate Molecules, Total Energy: -493368.04055 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1180, 809 Adsorbate Molecules, Total Energy: -495272.14916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1190, 808 Adsorbate Molecules, Total Energy: -493820.23811 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1200, 806 Adsorbate Molecules, Total Energy: -491554.32240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 1210, 808 Adsorbate Molecules, Total Energy: -495324.04951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1220, 806 Adsorbate Molecules, Total Energy: -494884.35704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 1230, 807 Adsorbate Molecules, Total Energy: -495110.80907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 1240, 805 Adsorbate Molecules, Total Energy: -493196.62474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 1250, 805 Adsorbate Molecules, Total Energy: -494449.25134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 1260, 808 Adsorbate Molecules, Total Energy: -500680.24525 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1270, 806 Adsorbate Molecules, Total Energy: -498045.25236 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 1280, 806 Adsorbate Molecules, Total Energy: -499052.13835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 1290, 807 Adsorbate Molecules, Total Energy: -500899.73968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 1300, 806 Adsorbate Molecules, Total Energy: -499439.59222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 1310, 807 Adsorbate Molecules, Total Energy: -500400.70569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 1320, 810 Adsorbate Molecules, Total Energy: -504388.74970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1330, 811 Adsorbate Molecules, Total Energy: -504673.84737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1340, 809 Adsorbate Molecules, Total Energy: -503245.86105 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1350, 809 Adsorbate Molecules, Total Energy: -503560.53716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1360, 810 Adsorbate Molecules, Total Energy: -506081.75965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1370, 809 Adsorbate Molecules, Total Energy: -504994.34419 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1380, 809 Adsorbate Molecules, Total Energy: -505524.32425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1390, 810 Adsorbate Molecules, Total Energy: -508770.99715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1400, 809 Adsorbate Molecules, Total Energy: -507815.18308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1410, 809 Adsorbate Molecules, Total Energy: -507727.82234 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1420, 810 Adsorbate Molecules, Total Energy: -509360.58580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1430, 808 Adsorbate Molecules, Total Energy: -508463.66767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1440, 808 Adsorbate Molecules, Total Energy: -508428.78624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1450, 809 Adsorbate Molecules, Total Energy: -510560.04131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1460, 812 Adsorbate Molecules, Total Energy: -514824.35819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 1470, 811 Adsorbate Molecules, Total Energy: -513542.49665 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1480, 810 Adsorbate Molecules, Total Energy: -511852.57079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1490, 811 Adsorbate Molecules, Total Energy: -512519.47453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1500, 811 Adsorbate Molecules, Total Energy: -512936.96366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1510, 810 Adsorbate Molecules, Total Energy: -511925.04788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1520, 812 Adsorbate Molecules, Total Energy: -514790.58596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 1530, 811 Adsorbate Molecules, Total Energy: -513232.63056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1540, 809 Adsorbate Molecules, Total Energy: -511680.52555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1550, 809 Adsorbate Molecules, Total Energy: -511764.98099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1560, 810 Adsorbate Molecules, Total Energy: -512944.46458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1570, 809 Adsorbate Molecules, Total Energy: -511290.14471 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1580, 809 Adsorbate Molecules, Total Energy: -511409.54155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1590, 808 Adsorbate Molecules, Total Energy: -510645.12057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1600, 809 Adsorbate Molecules, Total Energy: -512724.05045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1610, 808 Adsorbate Molecules, Total Energy: -512122.60556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 1620, 810 Adsorbate Molecules, Total Energy: -514864.81019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1630, 811 Adsorbate Molecules, Total Energy: -516059.69881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1640, 811 Adsorbate Molecules, Total Energy: -516663.22520 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1650, 809 Adsorbate Molecules, Total Energy: -516091.40491 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 1660, 812 Adsorbate Molecules, Total Energy: -519889.78089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 1670, 811 Adsorbate Molecules, Total Energy: -518378.49249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1680, 813 Adsorbate Molecules, Total Energy: -520451.54515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1690, 813 Adsorbate Molecules, Total Energy: -522217.64813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1700, 814 Adsorbate Molecules, Total Energy: -523703.82899 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 1710, 813 Adsorbate Molecules, Total Energy: -522951.17720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1720, 812 Adsorbate Molecules, Total Energy: -522717.99295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 1730, 812 Adsorbate Molecules, Total Energy: -522841.21869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 1740, 812 Adsorbate Molecules, Total Energy: -523926.41925 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 1750, 813 Adsorbate Molecules, Total Energy: -525411.26313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1760, 814 Adsorbate Molecules, Total Energy: -526922.26659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 1770, 815 Adsorbate Molecules, Total Energy: -528348.43264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 1780, 813 Adsorbate Molecules, Total Energy: -524848.13656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1790, 810 Adsorbate Molecules, Total Energy: -522630.52357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 1800, 811 Adsorbate Molecules, Total Energy: -522090.23068 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1810, 811 Adsorbate Molecules, Total Energy: -523241.73088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 1820, 812 Adsorbate Molecules, Total Energy: -524621.12415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 1830, 813 Adsorbate Molecules, Total Energy: -525798.31906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1840, 814 Adsorbate Molecules, Total Energy: -526558.69064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 1850, 814 Adsorbate Molecules, Total Energy: -527299.93192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 1860, 813 Adsorbate Molecules, Total Energy: -525530.50676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1870, 813 Adsorbate Molecules, Total Energy: -527048.43833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1880, 813 Adsorbate Molecules, Total Energy: -526567.86964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1890, 816 Adsorbate Molecules, Total Energy: -532827.58568 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 1900, 817 Adsorbate Molecules, Total Energy: -537283.22840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 1910, 816 Adsorbate Molecules, Total Energy: -536294.60776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 1920, 815 Adsorbate Molecules, Total Energy: -535343.77478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 1930, 815 Adsorbate Molecules, Total Energy: -534822.87091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 1940, 815 Adsorbate Molecules, Total Energy: -539155.17237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 1950, 815 Adsorbate Molecules, Total Energy: -539444.36436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 1960, 813 Adsorbate Molecules, Total Energy: -537608.17897 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1970, 813 Adsorbate Molecules, Total Energy: -537055.08734 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 1980, 815 Adsorbate Molecules, Total Energy: -542382.73246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 1990, 813 Adsorbate Molecules, Total Energy: -538850.28549 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 2000, 811 Adsorbate Molecules, Total Energy: -536528.49233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2010, 811 Adsorbate Molecules, Total Energy: -538374.09738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2020, 809 Adsorbate Molecules, Total Energy: -536205.83519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2030, 809 Adsorbate Molecules, Total Energy: -536555.12952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2040, 807 Adsorbate Molecules, Total Energy: -534119.67295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2050, 807 Adsorbate Molecules, Total Energy: -534384.31136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2060, 808 Adsorbate Molecules, Total Energy: -535786.75870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2070, 806 Adsorbate Molecules, Total Energy: -534471.74004 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 2080, 807 Adsorbate Molecules, Total Energy: -536082.99688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2090, 808 Adsorbate Molecules, Total Energy: -538012.83719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2100, 810 Adsorbate Molecules, Total Energy: -541194.18679 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2110, 809 Adsorbate Molecules, Total Energy: -539579.65920 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2120, 811 Adsorbate Molecules, Total Energy: -543015.39554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2130, 809 Adsorbate Molecules, Total Energy: -539454.48206 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2140, 808 Adsorbate Molecules, Total Energy: -537902.10708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2150, 806 Adsorbate Molecules, Total Energy: -535035.59668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 2160, 807 Adsorbate Molecules, Total Energy: -536803.38291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2170, 809 Adsorbate Molecules, Total Energy: -538941.00992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2180, 809 Adsorbate Molecules, Total Energy: -540183.34848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2190, 808 Adsorbate Molecules, Total Energy: -538616.19080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2200, 808 Adsorbate Molecules, Total Energy: -539037.68358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2210, 809 Adsorbate Molecules, Total Energy: -540292.23493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2220, 807 Adsorbate Molecules, Total Energy: -537348.48545 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2230, 808 Adsorbate Molecules, Total Energy: -540173.74324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2240, 810 Adsorbate Molecules, Total Energy: -542998.40605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2250, 809 Adsorbate Molecules, Total Energy: -542029.83265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2260, 809 Adsorbate Molecules, Total Energy: -541984.64685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2270, 810 Adsorbate Molecules, Total Energy: -543786.42868 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2280, 809 Adsorbate Molecules, Total Energy: -542792.26236 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2290, 809 Adsorbate Molecules, Total Energy: -543161.69152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2300, 807 Adsorbate Molecules, Total Energy: -541169.59262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2310, 809 Adsorbate Molecules, Total Energy: -543955.86354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2320, 810 Adsorbate Molecules, Total Energy: -545660.56197 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2330, 810 Adsorbate Molecules, Total Energy: -546390.42684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2340, 809 Adsorbate Molecules, Total Energy: -545236.21434 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2350, 809 Adsorbate Molecules, Total Energy: -546065.23467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2360, 811 Adsorbate Molecules, Total Energy: -549426.76348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2370, 811 Adsorbate Molecules, Total Energy: -548713.98569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2380, 811 Adsorbate Molecules, Total Energy: -549166.41866 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2390, 809 Adsorbate Molecules, Total Energy: -547315.51938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2400, 811 Adsorbate Molecules, Total Energy: -551185.50394 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2410, 810 Adsorbate Molecules, Total Energy: -550288.45497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2420, 809 Adsorbate Molecules, Total Energy: -548713.73172 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2430, 810 Adsorbate Molecules, Total Energy: -549198.68750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2440, 810 Adsorbate Molecules, Total Energy: -549709.03525 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 2450, 811 Adsorbate Molecules, Total Energy: -551071.43609 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2460, 811 Adsorbate Molecules, Total Energy: -551307.91266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 2470, 809 Adsorbate Molecules, Total Energy: -550013.86789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2480, 808 Adsorbate Molecules, Total Energy: -549008.89064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2490, 807 Adsorbate Molecules, Total Energy: -547698.36140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2500, 807 Adsorbate Molecules, Total Energy: -547841.78432 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2510, 807 Adsorbate Molecules, Total Energy: -548414.01982 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2520, 808 Adsorbate Molecules, Total Energy: -550242.09478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 2530, 806 Adsorbate Molecules, Total Energy: -547712.56352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 2540, 807 Adsorbate Molecules, Total Energy: -549400.67422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2550, 807 Adsorbate Molecules, Total Energy: -548491.50339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2560, 809 Adsorbate Molecules, Total Energy: -552519.44802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2570, 809 Adsorbate Molecules, Total Energy: -553811.57506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2580, 809 Adsorbate Molecules, Total Energy: -554087.16041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 2590, 807 Adsorbate Molecules, Total Energy: -551923.16268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2600, 806 Adsorbate Molecules, Total Energy: -550516.63835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 2610, 805 Adsorbate Molecules, Total Energy: -548844.68597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 2620, 802 Adsorbate Molecules, Total Energy: -545123.31128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 2630, 804 Adsorbate Molecules, Total Energy: -546527.35930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 2640, 804 Adsorbate Molecules, Total Energy: -545806.36405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 2650, 806 Adsorbate Molecules, Total Energy: -548653.43835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 2660, 807 Adsorbate Molecules, Total Energy: -549449.63038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2670, 805 Adsorbate Molecules, Total Energy: -547937.87989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 2680, 806 Adsorbate Molecules, Total Energy: -549112.63119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 2690, 805 Adsorbate Molecules, Total Energy: -550477.21259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 2700, 806 Adsorbate Molecules, Total Energy: -551501.60610 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 2710, 806 Adsorbate Molecules, Total Energy: -554760.70668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 2720, 807 Adsorbate Molecules, Total Energy: -556968.18862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2730, 806 Adsorbate Molecules, Total Energy: -556159.43257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 2740, 807 Adsorbate Molecules, Total Energy: -557065.01647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2750, 807 Adsorbate Molecules, Total Energy: -556432.57131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 2760, 804 Adsorbate Molecules, Total Energy: -553066.97348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 2770, 804 Adsorbate Molecules, Total Energy: -553480.06633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 2780, 802 Adsorbate Molecules, Total Energy: -551406.97633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 2790, 802 Adsorbate Molecules, Total Energy: -552286.47459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 2800, 802 Adsorbate Molecules, Total Energy: -552838.46316 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 2810, 802 Adsorbate Molecules, Total Energy: -551937.15817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 2820, 801 Adsorbate Molecules, Total Energy: -550598.46026 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 2830, 800 Adsorbate Molecules, Total Energy: -550220.63911 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 2840, 801 Adsorbate Molecules, Total Energy: -552242.20668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 2850, 801 Adsorbate Molecules, Total Energy: -552840.46152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 2860, 801 Adsorbate Molecules, Total Energy: -553278.96889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 2870, 800 Adsorbate Molecules, Total Energy: -552088.83413 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 2880, 800 Adsorbate Molecules, Total Energy: -553278.23934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 2890, 799 Adsorbate Molecules, Total Energy: -553554.31108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 2900, 800 Adsorbate Molecules, Total Energy: -554578.88924 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 2910, 798 Adsorbate Molecules, Total Energy: -551773.94366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 2920, 797 Adsorbate Molecules, Total Energy: -550516.31398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 2930, 797 Adsorbate Molecules, Total Energy: -551021.56494 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 2940, 798 Adsorbate Molecules, Total Energy: -552652.82592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 2950, 799 Adsorbate Molecules, Total Energy: -554498.61688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 2960, 799 Adsorbate Molecules, Total Energy: -554754.29895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 2970, 800 Adsorbate Molecules, Total Energy: -555965.31139 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 2980, 800 Adsorbate Molecules, Total Energy: -554997.64143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 2990, 800 Adsorbate Molecules, Total Energy: -554688.85087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3000, 800 Adsorbate Molecules, Total Energy: -554139.96823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3010, 800 Adsorbate Molecules, Total Energy: -555153.84818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3020, 801 Adsorbate Molecules, Total Energy: -556107.03364 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3030, 800 Adsorbate Molecules, Total Energy: -557789.22648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3040, 801 Adsorbate Molecules, Total Energy: -559075.39426 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3050, 799 Adsorbate Molecules, Total Energy: -558488.46900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 3060, 798 Adsorbate Molecules, Total Energy: -557368.40936 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 3070, 799 Adsorbate Molecules, Total Energy: -558412.81334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 3080, 798 Adsorbate Molecules, Total Energy: -557129.90441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 3090, 797 Adsorbate Molecules, Total Energy: -555913.18186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 3100, 798 Adsorbate Molecules, Total Energy: -557953.24342 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 3110, 800 Adsorbate Molecules, Total Energy: -560305.30280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3120, 799 Adsorbate Molecules, Total Energy: -559664.96213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 3130, 798 Adsorbate Molecules, Total Energy: -558331.96567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 3140, 797 Adsorbate Molecules, Total Energy: -557080.76277 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 3150, 798 Adsorbate Molecules, Total Energy: -559508.09709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 798 Molecules || +INITIALIZATION Cycle: 3160, 797 Adsorbate Molecules, Total Energy: -558357.93194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 3170, 797 Adsorbate Molecules, Total Energy: -558703.64787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 3180, 797 Adsorbate Molecules, Total Energy: -559341.00127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 797 Molecules || +INITIALIZATION Cycle: 3190, 800 Adsorbate Molecules, Total Energy: -562569.78515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3200, 802 Adsorbate Molecules, Total Energy: -565584.42800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3210, 801 Adsorbate Molecules, Total Energy: -563363.07909 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3220, 801 Adsorbate Molecules, Total Energy: -562305.09104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3230, 799 Adsorbate Molecules, Total Energy: -560045.45214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 3240, 802 Adsorbate Molecules, Total Energy: -563402.10312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3250, 803 Adsorbate Molecules, Total Energy: -564545.79652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3260, 803 Adsorbate Molecules, Total Energy: -564629.86244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3270, 801 Adsorbate Molecules, Total Energy: -562002.31717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3280, 801 Adsorbate Molecules, Total Energy: -561500.58291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3290, 803 Adsorbate Molecules, Total Energy: -564910.06990 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3300, 802 Adsorbate Molecules, Total Energy: -563533.97989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3310, 805 Adsorbate Molecules, Total Energy: -567485.41529 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3320, 804 Adsorbate Molecules, Total Energy: -566894.13675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3330, 805 Adsorbate Molecules, Total Energy: -568611.35670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3340, 809 Adsorbate Molecules, Total Energy: -573941.64742 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 3350, 809 Adsorbate Molecules, Total Energy: -573778.96196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 3360, 809 Adsorbate Molecules, Total Energy: -574041.58575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 3370, 808 Adsorbate Molecules, Total Energy: -573666.99562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 3380, 806 Adsorbate Molecules, Total Energy: -570437.63315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 3390, 805 Adsorbate Molecules, Total Energy: -568638.42218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3400, 805 Adsorbate Molecules, Total Energy: -570076.44706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3410, 806 Adsorbate Molecules, Total Energy: -571403.42813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 3420, 805 Adsorbate Molecules, Total Energy: -570221.89496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3430, 805 Adsorbate Molecules, Total Energy: -569756.44439 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3440, 804 Adsorbate Molecules, Total Energy: -569115.54852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3450, 802 Adsorbate Molecules, Total Energy: -567416.77143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3460, 803 Adsorbate Molecules, Total Energy: -570445.97273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3470, 803 Adsorbate Molecules, Total Energy: -570374.34964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3480, 802 Adsorbate Molecules, Total Energy: -568866.33171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3490, 800 Adsorbate Molecules, Total Energy: -566825.54973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3500, 800 Adsorbate Molecules, Total Energy: -566007.71796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3510, 802 Adsorbate Molecules, Total Energy: -567757.26227 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3520, 803 Adsorbate Molecules, Total Energy: -570469.31806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3530, 804 Adsorbate Molecules, Total Energy: -571461.89670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3540, 804 Adsorbate Molecules, Total Energy: -571045.25077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3550, 804 Adsorbate Molecules, Total Energy: -571399.42464 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3560, 804 Adsorbate Molecules, Total Energy: -571781.39149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3570, 804 Adsorbate Molecules, Total Energy: -570979.10072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3580, 801 Adsorbate Molecules, Total Energy: -567969.55371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3590, 802 Adsorbate Molecules, Total Energy: -569442.37467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3600, 803 Adsorbate Molecules, Total Energy: -570861.96539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3610, 801 Adsorbate Molecules, Total Energy: -569781.13449 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3620, 801 Adsorbate Molecules, Total Energy: -569909.62004 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3630, 801 Adsorbate Molecules, Total Energy: -569937.32208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3640, 803 Adsorbate Molecules, Total Energy: -572642.32651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3650, 804 Adsorbate Molecules, Total Energy: -574794.90833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3660, 802 Adsorbate Molecules, Total Energy: -572172.98710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3670, 802 Adsorbate Molecules, Total Energy: -571966.79906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3680, 802 Adsorbate Molecules, Total Energy: -572127.56259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3690, 802 Adsorbate Molecules, Total Energy: -573122.63260 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3700, 803 Adsorbate Molecules, Total Energy: -573742.86749 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3710, 803 Adsorbate Molecules, Total Energy: -574036.88176 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3720, 803 Adsorbate Molecules, Total Energy: -576124.64365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3730, 804 Adsorbate Molecules, Total Energy: -578265.35848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3740, 805 Adsorbate Molecules, Total Energy: -579543.44196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3750, 804 Adsorbate Molecules, Total Energy: -578474.23018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3760, 804 Adsorbate Molecules, Total Energy: -577673.82259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 3770, 806 Adsorbate Molecules, Total Energy: -582635.53885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 3780, 806 Adsorbate Molecules, Total Energy: -583023.26457 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 3790, 806 Adsorbate Molecules, Total Energy: -582752.00295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 3800, 807 Adsorbate Molecules, Total Energy: -584271.67436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 3810, 807 Adsorbate Molecules, Total Energy: -584331.65280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 3820, 808 Adsorbate Molecules, Total Energy: -585952.10861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 3830, 809 Adsorbate Molecules, Total Energy: -587901.16075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 3840, 808 Adsorbate Molecules, Total Energy: -587040.57042 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 3850, 808 Adsorbate Molecules, Total Energy: -586330.03893 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 3860, 807 Adsorbate Molecules, Total Energy: -584550.07902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 3870, 805 Adsorbate Molecules, Total Energy: -581944.36664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 3880, 802 Adsorbate Molecules, Total Energy: -578228.95710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3890, 802 Adsorbate Molecules, Total Energy: -578969.77505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3900, 799 Adsorbate Molecules, Total Energy: -575164.00035 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 3910, 800 Adsorbate Molecules, Total Energy: -576820.73672 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3920, 801 Adsorbate Molecules, Total Energy: -578768.97756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 3930, 799 Adsorbate Molecules, Total Energy: -575957.02416 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 3940, 800 Adsorbate Molecules, Total Energy: -578783.96495 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 3950, 803 Adsorbate Molecules, Total Energy: -583385.38286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3960, 802 Adsorbate Molecules, Total Energy: -585157.48246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3970, 803 Adsorbate Molecules, Total Energy: -586480.82341 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 3980, 802 Adsorbate Molecules, Total Energy: -585647.90637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 3990, 801 Adsorbate Molecules, Total Energy: -584286.94322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 801 Molecules || +INITIALIZATION Cycle: 4000, 802 Adsorbate Molecules, Total Energy: -586761.66713 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 4010, 799 Adsorbate Molecules, Total Energy: -582095.53972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 799 Molecules || +INITIALIZATION Cycle: 4020, 800 Adsorbate Molecules, Total Energy: -582295.86310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 800 Molecules || +INITIALIZATION Cycle: 4030, 802 Adsorbate Molecules, Total Energy: -584638.26660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 802 Molecules || +INITIALIZATION Cycle: 4040, 805 Adsorbate Molecules, Total Energy: -588558.23679 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 4050, 804 Adsorbate Molecules, Total Energy: -587323.51308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 4060, 803 Adsorbate Molecules, Total Energy: -586293.73105 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 4070, 803 Adsorbate Molecules, Total Energy: -586453.06040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 803 Molecules || +INITIALIZATION Cycle: 4080, 804 Adsorbate Molecules, Total Energy: -587046.58830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 804 Molecules || +INITIALIZATION Cycle: 4090, 805 Adsorbate Molecules, Total Energy: -588107.64878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 805 Molecules || +INITIALIZATION Cycle: 4100, 806 Adsorbate Molecules, Total Energy: -589748.36422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 4110, 806 Adsorbate Molecules, Total Energy: -589358.98673 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 4120, 806 Adsorbate Molecules, Total Energy: -589561.13160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 806 Molecules || +INITIALIZATION Cycle: 4130, 808 Adsorbate Molecules, Total Energy: -592365.19578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 4140, 809 Adsorbate Molecules, Total Energy: -594042.09431 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 4150, 810 Adsorbate Molecules, Total Energy: -595035.39076 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 4160, 809 Adsorbate Molecules, Total Energy: -594325.64691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 4170, 807 Adsorbate Molecules, Total Energy: -592503.32505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 4180, 808 Adsorbate Molecules, Total Energy: -597942.68817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 808 Molecules || +INITIALIZATION Cycle: 4190, 807 Adsorbate Molecules, Total Energy: -596389.43473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 4200, 807 Adsorbate Molecules, Total Energy: -597077.39531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 807 Molecules || +INITIALIZATION Cycle: 4210, 809 Adsorbate Molecules, Total Energy: -601394.84157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 809 Molecules || +INITIALIZATION Cycle: 4220, 810 Adsorbate Molecules, Total Energy: -602239.81481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 810 Molecules || +INITIALIZATION Cycle: 4230, 811 Adsorbate Molecules, Total Energy: -604502.01768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 811 Molecules || +INITIALIZATION Cycle: 4240, 812 Adsorbate Molecules, Total Energy: -606615.95669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 812 Molecules || +INITIALIZATION Cycle: 4250, 813 Adsorbate Molecules, Total Energy: -608237.86585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 4260, 814 Adsorbate Molecules, Total Energy: -609312.69521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 4270, 813 Adsorbate Molecules, Total Energy: -608877.32656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 4280, 814 Adsorbate Molecules, Total Energy: -611186.70896 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 4290, 816 Adsorbate Molecules, Total Energy: -613914.99260 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 816 Molecules || +INITIALIZATION Cycle: 4300, 815 Adsorbate Molecules, Total Energy: -612634.16519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 4310, 814 Adsorbate Molecules, Total Energy: -611805.20084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 814 Molecules || +INITIALIZATION Cycle: 4320, 813 Adsorbate Molecules, Total Energy: -610942.04844 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 813 Molecules || +INITIALIZATION Cycle: 4330, 815 Adsorbate Molecules, Total Energy: -613220.02047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 815 Molecules || +INITIALIZATION Cycle: 4340, 817 Adsorbate Molecules, Total Energy: -614474.94687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 4350, 817 Adsorbate Molecules, Total Energy: -615321.15405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 4360, 817 Adsorbate Molecules, Total Energy: -615424.02378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 817 Molecules || +INITIALIZATION Cycle: 4370, 818 Adsorbate Molecules, Total Energy: -616465.50512 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 818 Molecules || +INITIALIZATION Cycle: 4380, 820 Adsorbate Molecules, Total Energy: -621835.96995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 820 Molecules || +INITIALIZATION Cycle: 4390, 821 Adsorbate Molecules, Total Energy: -622923.61864 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 4400, 821 Adsorbate Molecules, Total Energy: -624239.48916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 4410, 821 Adsorbate Molecules, Total Energy: -623426.40727 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 821 Molecules || +INITIALIZATION Cycle: 4420, 823 Adsorbate Molecules, Total Energy: -626417.45927 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 4430, 823 Adsorbate Molecules, Total Energy: -625916.23217 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 4440, 822 Adsorbate Molecules, Total Energy: -625570.21410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 822 Molecules || +INITIALIZATION Cycle: 4450, 824 Adsorbate Molecules, Total Energy: -628857.41688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 824 Molecules || +INITIALIZATION Cycle: 4460, 823 Adsorbate Molecules, Total Energy: -627603.67937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 4470, 823 Adsorbate Molecules, Total Energy: -627603.66064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 823 Molecules || +INITIALIZATION Cycle: 4480, 825 Adsorbate Molecules, Total Energy: -630761.05988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 825 Molecules || +INITIALIZATION Cycle: 4490, 826 Adsorbate Molecules, Total Energy: -632110.79355 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 4500, 829 Adsorbate Molecules, Total Energy: -636428.52269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 4510, 828 Adsorbate Molecules, Total Energy: -634707.22200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 4520, 826 Adsorbate Molecules, Total Energy: -632362.02381 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 826 Molecules || +INITIALIZATION Cycle: 4530, 827 Adsorbate Molecules, Total Energy: -633726.97986 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 4540, 827 Adsorbate Molecules, Total Energy: -633726.97986 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 4550, 827 Adsorbate Molecules, Total Energy: -632579.01604 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 827 Molecules || +INITIALIZATION Cycle: 4560, 830 Adsorbate Molecules, Total Energy: -636827.62290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 4570, 831 Adsorbate Molecules, Total Energy: -639289.81850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 4580, 828 Adsorbate Molecules, Total Energy: -636294.46463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 4590, 829 Adsorbate Molecules, Total Energy: -637745.81246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 4600, 829 Adsorbate Molecules, Total Energy: -637745.81246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 4610, 829 Adsorbate Molecules, Total Energy: -637817.48232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 4620, 830 Adsorbate Molecules, Total Energy: -638971.03550 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 4630, 829 Adsorbate Molecules, Total Energy: -638284.14412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 4640, 831 Adsorbate Molecules, Total Energy: -641493.11570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 4650, 833 Adsorbate Molecules, Total Energy: -644239.41318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 4660, 832 Adsorbate Molecules, Total Energy: -643670.98386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 4670, 831 Adsorbate Molecules, Total Energy: -642564.85556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 4680, 832 Adsorbate Molecules, Total Energy: -644455.35111 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 4690, 832 Adsorbate Molecules, Total Energy: -644484.96159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 4700, 832 Adsorbate Molecules, Total Energy: -644427.17115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 4710, 833 Adsorbate Molecules, Total Energy: -645624.62847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 4720, 832 Adsorbate Molecules, Total Energy: -644166.64489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 4730, 832 Adsorbate Molecules, Total Energy: -644166.64489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 4740, 831 Adsorbate Molecules, Total Energy: -642232.42751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 4750, 833 Adsorbate Molecules, Total Energy: -645328.83019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 4760, 833 Adsorbate Molecules, Total Energy: -645328.83019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 4770, 833 Adsorbate Molecules, Total Energy: -645345.52718 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 4780, 834 Adsorbate Molecules, Total Energy: -646563.14608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 4790, 834 Adsorbate Molecules, Total Energy: -646473.11102 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 4800, 835 Adsorbate Molecules, Total Energy: -648324.48554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 4810, 836 Adsorbate Molecules, Total Energy: -649371.90613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 4820, 836 Adsorbate Molecules, Total Energy: -650330.68939 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 4830, 836 Adsorbate Molecules, Total Energy: -650330.68939 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 4840, 838 Adsorbate Molecules, Total Energy: -652804.47709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 4850, 839 Adsorbate Molecules, Total Energy: -653948.17142 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 4860, 840 Adsorbate Molecules, Total Energy: -655203.66603 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 4870, 840 Adsorbate Molecules, Total Energy: -655795.07100 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 4880, 840 Adsorbate Molecules, Total Energy: -655770.46870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 4890, 839 Adsorbate Molecules, Total Energy: -654685.98692 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 4900, 837 Adsorbate Molecules, Total Energy: -650942.60595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 4910, 838 Adsorbate Molecules, Total Energy: -652204.75143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 4920, 838 Adsorbate Molecules, Total Energy: -651584.94454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 4930, 838 Adsorbate Molecules, Total Energy: -652375.16060 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 4940, 837 Adsorbate Molecules, Total Energy: -653389.23790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 4950, 837 Adsorbate Molecules, Total Energy: -653443.08927 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 4960, 837 Adsorbate Molecules, Total Energy: -653552.23263 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 4970, 838 Adsorbate Molecules, Total Energy: -656037.23385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 4980, 837 Adsorbate Molecules, Total Energy: -654596.29652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 4990, 837 Adsorbate Molecules, Total Energy: -653939.22613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 5000, 836 Adsorbate Molecules, Total Energy: -652318.87043 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 5010, 836 Adsorbate Molecules, Total Energy: -651731.57069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 5020, 836 Adsorbate Molecules, Total Energy: -651722.70590 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 5030, 835 Adsorbate Molecules, Total Energy: -650440.35253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 5040, 835 Adsorbate Molecules, Total Energy: -650515.37641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 5050, 834 Adsorbate Molecules, Total Energy: -650963.22622 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 5060, 832 Adsorbate Molecules, Total Energy: -647914.16238 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 5070, 830 Adsorbate Molecules, Total Energy: -644120.28036 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 5080, 830 Adsorbate Molecules, Total Energy: -643654.30558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 5090, 830 Adsorbate Molecules, Total Energy: -643654.30558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 5100, 828 Adsorbate Molecules, Total Energy: -641628.23523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 5110, 829 Adsorbate Molecules, Total Energy: -643204.43670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 829 Molecules || +INITIALIZATION Cycle: 5120, 828 Adsorbate Molecules, Total Energy: -643323.80861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 828 Molecules || +INITIALIZATION Cycle: 5130, 830 Adsorbate Molecules, Total Energy: -645668.12551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 830 Molecules || +INITIALIZATION Cycle: 5140, 831 Adsorbate Molecules, Total Energy: -645702.44248 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 5150, 831 Adsorbate Molecules, Total Energy: -646534.67486 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 831 Molecules || +INITIALIZATION Cycle: 5160, 832 Adsorbate Molecules, Total Energy: -647579.42407 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 5170, 833 Adsorbate Molecules, Total Energy: -648016.36170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 5180, 832 Adsorbate Molecules, Total Energy: -647214.81027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 5190, 832 Adsorbate Molecules, Total Energy: -647219.52620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 5200, 833 Adsorbate Molecules, Total Energy: -648980.96663 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 5210, 835 Adsorbate Molecules, Total Energy: -652138.11382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 5220, 835 Adsorbate Molecules, Total Energy: -652138.11382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 5230, 835 Adsorbate Molecules, Total Energy: -653080.84689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 835 Molecules || +INITIALIZATION Cycle: 5240, 834 Adsorbate Molecules, Total Energy: -652701.53261 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 5250, 834 Adsorbate Molecules, Total Energy: -652677.54986 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 5260, 832 Adsorbate Molecules, Total Energy: -650182.32528 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 5270, 833 Adsorbate Molecules, Total Energy: -651344.88972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 5280, 833 Adsorbate Molecules, Total Energy: -651611.82385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 5290, 832 Adsorbate Molecules, Total Energy: -650281.26208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 5300, 832 Adsorbate Molecules, Total Energy: -650793.50532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 832 Molecules || +INITIALIZATION Cycle: 5310, 833 Adsorbate Molecules, Total Energy: -653218.44883 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 833 Molecules || +INITIALIZATION Cycle: 5320, 834 Adsorbate Molecules, Total Energy: -654598.89678 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 834 Molecules || +INITIALIZATION Cycle: 5330, 836 Adsorbate Molecules, Total Energy: -657206.01438 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 836 Molecules || +INITIALIZATION Cycle: 5340, 837 Adsorbate Molecules, Total Energy: -658019.35345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 5350, 837 Adsorbate Molecules, Total Energy: -658220.90081 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 5360, 837 Adsorbate Molecules, Total Energy: -657487.88247 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 5370, 838 Adsorbate Molecules, Total Energy: -658751.69027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 5380, 837 Adsorbate Molecules, Total Energy: -657425.64422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 5390, 837 Adsorbate Molecules, Total Energy: -656889.30656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 5400, 837 Adsorbate Molecules, Total Energy: -657169.51363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 837 Molecules || +INITIALIZATION Cycle: 5410, 838 Adsorbate Molecules, Total Energy: -659248.55736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 5420, 839 Adsorbate Molecules, Total Energy: -660671.93305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 5430, 839 Adsorbate Molecules, Total Energy: -660879.26912 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 5440, 840 Adsorbate Molecules, Total Energy: -661863.66281 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 5450, 841 Adsorbate Molecules, Total Energy: -665239.02638 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 5460, 841 Adsorbate Molecules, Total Energy: -664898.57701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 5470, 839 Adsorbate Molecules, Total Energy: -662257.90020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 5480, 839 Adsorbate Molecules, Total Energy: -662339.84000 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 5490, 838 Adsorbate Molecules, Total Energy: -661222.39224 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 5500, 838 Adsorbate Molecules, Total Energy: -661038.74241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 5510, 839 Adsorbate Molecules, Total Energy: -662760.73158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 5520, 839 Adsorbate Molecules, Total Energy: -662354.79465 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 5530, 839 Adsorbate Molecules, Total Energy: -662556.03504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 5540, 839 Adsorbate Molecules, Total Energy: -664240.25240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 5550, 840 Adsorbate Molecules, Total Energy: -667726.82935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 5560, 840 Adsorbate Molecules, Total Energy: -668320.58448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 5570, 840 Adsorbate Molecules, Total Energy: -668447.91887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 5580, 840 Adsorbate Molecules, Total Energy: -668530.52146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 5590, 840 Adsorbate Molecules, Total Energy: -668157.03536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 5600, 841 Adsorbate Molecules, Total Energy: -669394.06982 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 5610, 841 Adsorbate Molecules, Total Energy: -669000.34985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 5620, 841 Adsorbate Molecules, Total Energy: -668823.17188 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 5630, 840 Adsorbate Molecules, Total Energy: -667886.12372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 5640, 840 Adsorbate Molecules, Total Energy: -667509.60971 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 5650, 841 Adsorbate Molecules, Total Energy: -668727.62089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 5660, 840 Adsorbate Molecules, Total Energy: -667233.46012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || 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+INITIALIZATION Cycle: 5730, 843 Adsorbate Molecules, Total Energy: -671416.42364 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5740, 843 Adsorbate Molecules, Total Energy: -672067.14716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5750, 843 Adsorbate Molecules, Total Energy: -672074.40930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5760, 844 Adsorbate Molecules, Total Energy: -673232.39995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5770, 844 Adsorbate Molecules, Total Energy: -673435.58991 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5780, 844 Adsorbate Molecules, Total Energy: -673435.58991 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5790, 843 Adsorbate Molecules, Total Energy: -672433.19239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5800, 843 Adsorbate Molecules, Total Energy: -672545.14366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5810, 844 Adsorbate Molecules, Total Energy: -674174.76887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5820, 844 Adsorbate Molecules, Total Energy: -673717.79428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5830, 843 Adsorbate Molecules, Total Energy: -671875.65515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5840, 843 Adsorbate Molecules, Total Energy: -671950.26690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5850, 843 Adsorbate Molecules, Total Energy: -673066.36600 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5860, 843 Adsorbate Molecules, Total Energy: -672385.34282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5870, 844 Adsorbate Molecules, Total Energy: -673441.18304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5880, 844 Adsorbate Molecules, Total Energy: -673441.18304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5890, 844 Adsorbate Molecules, Total Energy: -673513.96898 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5900, 845 Adsorbate Molecules, Total Energy: -674210.33380 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 5910, 845 Adsorbate Molecules, Total Energy: -673620.64721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 5920, 844 Adsorbate Molecules, Total Energy: -673267.73703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5930, 844 Adsorbate Molecules, Total Energy: -675158.70430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5940, 844 Adsorbate Molecules, Total Energy: -675460.92196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5950, 844 Adsorbate Molecules, Total Energy: -676013.08562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 5960, 843 Adsorbate Molecules, Total Energy: -674420.91594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 5970, 842 Adsorbate Molecules, Total Energy: -673480.71388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 5980, 842 Adsorbate Molecules, Total Energy: -672647.92904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 5990, 841 Adsorbate Molecules, Total Energy: -671641.67840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 6000, 841 Adsorbate Molecules, Total Energy: -671552.17349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 6010, 844 Adsorbate Molecules, Total Energy: -676339.56296 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 6020, 843 Adsorbate Molecules, Total Energy: -675627.18456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 6030, 842 Adsorbate Molecules, Total Energy: -674399.39781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 6040, 840 Adsorbate Molecules, Total Energy: -672098.28601 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6050, 841 Adsorbate Molecules, Total Energy: -673565.56809 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 6060, 839 Adsorbate Molecules, Total Energy: -672440.75004 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 6070, 839 Adsorbate Molecules, Total Energy: -672571.12025 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 6080, 840 Adsorbate Molecules, Total Energy: -673779.90171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6090, 841 Adsorbate Molecules, Total Energy: -675100.46820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 6100, 839 Adsorbate Molecules, Total Energy: -672203.43335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 6110, 840 Adsorbate Molecules, Total Energy: -674022.09329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6120, 840 Adsorbate Molecules, Total Energy: -674137.74370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6130, 839 Adsorbate Molecules, Total Energy: -673173.56810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 6140, 838 Adsorbate Molecules, Total Energy: -672322.71694 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 838 Molecules || +INITIALIZATION Cycle: 6150, 839 Adsorbate Molecules, Total Energy: -673498.36114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 6160, 840 Adsorbate Molecules, Total Energy: -674994.43096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6170, 840 Adsorbate Molecules, Total Energy: -674782.54554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6180, 840 Adsorbate Molecules, Total Energy: -674673.74460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6190, 839 Adsorbate Molecules, Total Energy: -673684.25930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 839 Molecules || +INITIALIZATION Cycle: 6200, 840 Adsorbate Molecules, Total Energy: -675919.85132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6210, 840 Adsorbate Molecules, Total Energy: -676219.56648 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6220, 840 Adsorbate Molecules, Total Energy: -676208.62499 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 840 Molecules || +INITIALIZATION Cycle: 6230, 841 Adsorbate Molecules, Total Energy: -678117.15805 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 841 Molecules || +INITIALIZATION Cycle: 6240, 843 Adsorbate Molecules, Total Energy: -680591.56447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 843 Molecules || +INITIALIZATION Cycle: 6250, 844 Adsorbate Molecules, Total Energy: -681597.49598 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 6260, 844 Adsorbate Molecules, Total Energy: -681779.31559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 6270, 844 Adsorbate Molecules, Total Energy: -681962.99245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 6280, 842 Adsorbate Molecules, Total Energy: -678482.21756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 842 Molecules || +INITIALIZATION Cycle: 6290, 844 Adsorbate Molecules, Total Energy: -680872.47970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 844 Molecules || +INITIALIZATION Cycle: 6300, 845 Adsorbate Molecules, Total Energy: -680508.50850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 845 Molecules || +INITIALIZATION Cycle: 6310, 846 Adsorbate Molecules, Total Energy: -682372.18707 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 846 Molecules || +INITIALIZATION Cycle: 6320, 848 Adsorbate Molecules, Total Energy: -685949.86237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 6330, 848 Adsorbate Molecules, Total Energy: -684561.37419 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 6340, 848 Adsorbate Molecules, Total Energy: -683544.76361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 6350, 848 Adsorbate Molecules, Total Energy: -683571.77370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 6360, 847 Adsorbate Molecules, Total Energy: -682637.23019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 847 Molecules || +INITIALIZATION Cycle: 6370, 848 Adsorbate Molecules, Total Energy: -683786.03255 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 6380, 848 Adsorbate Molecules, Total Energy: -686103.36998 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 848 Molecules || +INITIALIZATION Cycle: 6390, 849 Adsorbate Molecules, Total Energy: -687270.91720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 849 Molecules || +INITIALIZATION Cycle: 6400, 851 Adsorbate Molecules, Total Energy: -689246.41880 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 6410, 851 Adsorbate Molecules, Total Energy: -689100.19157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 851 Molecules || +INITIALIZATION Cycle: 6420, 852 Adsorbate Molecules, Total Energy: -689923.31204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 852 Molecules || +INITIALIZATION Cycle: 6430, 853 Adsorbate Molecules, Total Energy: -691659.80554 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 853 Molecules || +INITIALIZATION Cycle: 6440, 854 Adsorbate Molecules, Total Energy: -692676.23567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 6450, 854 Adsorbate Molecules, Total Energy: -692684.20343 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 6460, 854 Adsorbate Molecules, Total Energy: -692562.37740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 6470, 855 Adsorbate Molecules, Total Energy: -693024.30774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 6480, 854 Adsorbate Molecules, Total Energy: -690500.93302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 6490, 855 Adsorbate Molecules, Total Energy: -691816.80057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 6500, 855 Adsorbate Molecules, Total Energy: -691714.08662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 6510, 855 Adsorbate Molecules, Total Energy: -691664.79726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 6520, 855 Adsorbate Molecules, Total Energy: -691746.46956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 6530, 855 Adsorbate Molecules, Total Energy: -692711.82923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 6540, 854 Adsorbate Molecules, Total Energy: -691238.24139 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 854 Molecules || +INITIALIZATION Cycle: 6550, 855 Adsorbate Molecules, Total Energy: -692661.31216 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 6560, 856 Adsorbate Molecules, Total Energy: -693636.97807 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 6570, 856 Adsorbate Molecules, Total Energy: -693517.17514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 6580, 856 Adsorbate Molecules, Total Energy: -693924.80551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 6590, 855 Adsorbate Molecules, Total Energy: -692571.33751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 855 Molecules || +INITIALIZATION Cycle: 6600, 856 Adsorbate Molecules, Total Energy: -694265.71923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 6610, 857 Adsorbate Molecules, Total Energy: -696377.87935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 6620, 856 Adsorbate Molecules, Total Energy: -695999.95095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 6630, 858 Adsorbate Molecules, Total Energy: -699696.70795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 6640, 859 Adsorbate Molecules, Total Energy: -701159.75312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 6650, 859 Adsorbate Molecules, Total Energy: -701568.05349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 6660, 859 Adsorbate Molecules, Total Energy: -701852.58651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 6670, 859 Adsorbate Molecules, Total Energy: -702158.60265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 6680, 861 Adsorbate Molecules, Total Energy: -705111.51356 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6690, 861 Adsorbate Molecules, Total Energy: -705144.10359 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6700, 861 Adsorbate Molecules, Total Energy: -705387.35635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6710, 861 Adsorbate Molecules, Total Energy: -705269.24121 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6720, 861 Adsorbate Molecules, Total Energy: -705185.30272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6730, 860 Adsorbate Molecules, Total Energy: -703777.30496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 6740, 861 Adsorbate Molecules, Total Energy: -704783.16410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6750, 861 Adsorbate Molecules, Total Energy: -704469.68456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6760, 861 Adsorbate Molecules, Total Energy: -705405.66887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6770, 861 Adsorbate Molecules, Total Energy: -705095.75854 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6780, 860 Adsorbate Molecules, Total Energy: -703501.95163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 6790, 860 Adsorbate Molecules, Total Energy: -704480.00220 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 6800, 861 Adsorbate Molecules, Total Energy: -706881.33065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6810, 862 Adsorbate Molecules, Total Energy: -707860.86091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 6820, 861 Adsorbate Molecules, Total Energy: -707089.46926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6830, 861 Adsorbate Molecules, Total Energy: -706957.00999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6840, 861 Adsorbate Molecules, Total Energy: -707470.09038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 6850, 860 Adsorbate Molecules, Total Energy: -707629.00007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 6860, 862 Adsorbate Molecules, Total Energy: -711779.95504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 6870, 862 Adsorbate Molecules, Total Energy: -711647.67044 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 6880, 863 Adsorbate Molecules, Total Energy: -712491.95821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 6890, 863 Adsorbate Molecules, Total Energy: -712790.98498 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 6900, 863 Adsorbate Molecules, Total Energy: -713791.40167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 6910, 865 Adsorbate Molecules, Total Energy: -716266.09052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 6920, 865 Adsorbate Molecules, Total Energy: -716365.32775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 6930, 863 Adsorbate Molecules, Total Energy: -713404.11764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 6940, 862 Adsorbate Molecules, Total Energy: -711109.61552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 6950, 865 Adsorbate Molecules, Total Energy: -716282.58314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 6960, 865 Adsorbate Molecules, Total Energy: -716041.28381 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 6970, 864 Adsorbate Molecules, Total Energy: -714309.26668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 6980, 862 Adsorbate Molecules, Total Energy: -711150.59283 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 6990, 863 Adsorbate Molecules, Total Energy: -713116.00372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 7000, 864 Adsorbate Molecules, Total Energy: -714404.87147 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 7010, 865 Adsorbate Molecules, Total Energy: -716037.42206 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 7020, 863 Adsorbate Molecules, Total Energy: -713596.02296 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 7030, 863 Adsorbate Molecules, Total Energy: -714019.92385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 7040, 863 Adsorbate Molecules, Total Energy: -714800.96328 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 7050, 863 Adsorbate Molecules, Total Energy: -715165.96949 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 7060, 864 Adsorbate Molecules, Total Energy: -716118.51030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 7070, 864 Adsorbate Molecules, Total Energy: -717269.62725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 7080, 863 Adsorbate Molecules, Total Energy: -716586.83328 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 7090, 864 Adsorbate Molecules, Total Energy: -718193.23161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 7100, 862 Adsorbate Molecules, Total Energy: -715363.63577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7110, 862 Adsorbate Molecules, Total Energy: -715319.98938 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7120, 862 Adsorbate Molecules, Total Energy: -715446.78594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7130, 861 Adsorbate Molecules, Total Energy: -714168.88796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7140, 859 Adsorbate Molecules, Total Energy: -711420.81151 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7150, 858 Adsorbate Molecules, Total Energy: -710264.72520 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7160, 856 Adsorbate Molecules, Total Energy: -707617.00731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 7170, 856 Adsorbate Molecules, Total Energy: -708254.56775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 7180, 858 Adsorbate Molecules, Total Energy: -710833.03099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7190, 857 Adsorbate Molecules, Total Energy: -708955.83230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 7200, 858 Adsorbate Molecules, Total Energy: -710539.36370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7210, 858 Adsorbate Molecules, Total Energy: -710147.13735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7220, 859 Adsorbate Molecules, Total Energy: -711281.20887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7230, 861 Adsorbate Molecules, Total Energy: -713797.97243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7240, 862 Adsorbate Molecules, Total Energy: -714640.89586 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7250, 863 Adsorbate Molecules, Total Energy: -716768.61375 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 7260, 864 Adsorbate Molecules, Total Energy: -717541.25820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 7270, 864 Adsorbate Molecules, Total Energy: -717541.25820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 7280, 863 Adsorbate Molecules, Total Energy: -715476.98202 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 7290, 863 Adsorbate Molecules, Total Energy: -716428.73618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 7300, 862 Adsorbate Molecules, Total Energy: -715342.61585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7310, 861 Adsorbate Molecules, Total Energy: -713823.84864 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7320, 861 Adsorbate Molecules, Total Energy: -714600.77915 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7330, 861 Adsorbate Molecules, Total Energy: -715604.25150 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7340, 861 Adsorbate Molecules, Total Energy: -716297.78726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7350, 862 Adsorbate Molecules, Total Energy: -717323.61204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7360, 862 Adsorbate Molecules, Total Energy: -717367.12570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7370, 862 Adsorbate Molecules, Total Energy: -717408.93246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7380, 862 Adsorbate Molecules, Total Energy: -717926.30170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7390, 861 Adsorbate Molecules, Total Energy: -716841.51928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7400, 861 Adsorbate Molecules, Total Energy: -716704.92307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7410, 861 Adsorbate Molecules, Total Energy: -715674.29579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7420, 860 Adsorbate Molecules, Total Energy: -714409.39971 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 7430, 862 Adsorbate Molecules, Total Energy: -715516.26290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7440, 861 Adsorbate Molecules, Total Energy: -713384.03258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7450, 861 Adsorbate Molecules, Total Energy: -713797.36884 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7460, 859 Adsorbate Molecules, Total Energy: -712089.82870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7470, 861 Adsorbate Molecules, Total Energy: -714466.23509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7480, 859 Adsorbate Molecules, Total Energy: -711030.14631 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7490, 860 Adsorbate Molecules, Total Energy: -714879.32026 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 7500, 860 Adsorbate Molecules, Total Energy: -715772.50149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 7510, 859 Adsorbate Molecules, Total Energy: -713342.52246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7520, 859 Adsorbate Molecules, Total Energy: -713437.36395 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7530, 858 Adsorbate Molecules, Total Energy: -711689.66730 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7540, 858 Adsorbate Molecules, Total Energy: -712413.72488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7550, 858 Adsorbate Molecules, Total Energy: -711843.25895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7560, 856 Adsorbate Molecules, Total Energy: -709252.15832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 7570, 859 Adsorbate Molecules, Total Energy: -713061.77125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7580, 858 Adsorbate Molecules, Total Energy: -712300.10218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7590, 857 Adsorbate Molecules, Total Energy: -710661.23249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 7600, 861 Adsorbate Molecules, Total Energy: -716511.82266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7610, 860 Adsorbate Molecules, Total Energy: -715338.62642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 7620, 861 Adsorbate Molecules, Total Energy: -716522.10534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7630, 860 Adsorbate Molecules, Total Energy: -714768.62982 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 7640, 860 Adsorbate Molecules, Total Energy: -714651.67560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 7650, 860 Adsorbate Molecules, Total Energy: -714651.67560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 7660, 861 Adsorbate Molecules, Total Energy: -715352.54315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7670, 861 Adsorbate Molecules, Total Energy: -715352.54315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7680, 860 Adsorbate Molecules, Total Energy: -714243.47346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 7690, 861 Adsorbate Molecules, Total Energy: -717049.14463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 7700, 862 Adsorbate Molecules, Total Energy: -717490.66126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 7710, 859 Adsorbate Molecules, Total Energy: -713665.25832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7720, 858 Adsorbate Molecules, Total Energy: -713303.60956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7730, 857 Adsorbate Molecules, Total Energy: -712293.48793 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 7740, 857 Adsorbate Molecules, Total Energy: -712630.10985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 7750, 858 Adsorbate Molecules, Total Energy: -714278.32004 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7760, 857 Adsorbate Molecules, Total Energy: -712721.68257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 7770, 858 Adsorbate Molecules, Total Energy: -714012.57096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7780, 858 Adsorbate Molecules, Total Energy: -713917.64422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7790, 858 Adsorbate Molecules, Total Energy: -713515.64796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7800, 858 Adsorbate Molecules, Total Energy: -713250.93905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7810, 857 Adsorbate Molecules, Total Energy: -711453.10576 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 7820, 859 Adsorbate Molecules, Total Energy: -714201.83551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7830, 859 Adsorbate Molecules, Total Energy: -714604.64061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7840, 858 Adsorbate Molecules, Total Energy: -712841.47753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7850, 857 Adsorbate Molecules, Total Energy: -712342.62896 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 7860, 858 Adsorbate Molecules, Total Energy: -714130.34985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7870, 858 Adsorbate Molecules, Total Energy: -714246.60467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7880, 858 Adsorbate Molecules, Total Energy: -714246.60467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7890, 858 Adsorbate Molecules, Total Energy: -714860.31385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7900, 858 Adsorbate Molecules, Total Energy: -714458.69730 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7910, 857 Adsorbate Molecules, Total Energy: -713254.83838 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 7920, 857 Adsorbate Molecules, Total Energy: -713345.05524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 7930, 858 Adsorbate Molecules, Total Energy: -714977.48033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7940, 859 Adsorbate Molecules, Total Energy: -717185.55500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7950, 859 Adsorbate Molecules, Total Energy: -717108.84969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 7960, 858 Adsorbate Molecules, Total Energy: -716524.22412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 858 Molecules || +INITIALIZATION Cycle: 7970, 856 Adsorbate Molecules, Total Energy: -713614.83393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 7980, 856 Adsorbate Molecules, Total Energy: -713880.96955 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 7990, 856 Adsorbate Molecules, Total Energy: -714322.49900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 856 Molecules || +INITIALIZATION Cycle: 8000, 857 Adsorbate Molecules, Total Energy: -715976.53795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 8010, 857 Adsorbate Molecules, Total Energy: -715976.53795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 857 Molecules || +INITIALIZATION Cycle: 8020, 859 Adsorbate Molecules, Total Energy: -718574.39512 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 859 Molecules || +INITIALIZATION Cycle: 8030, 860 Adsorbate Molecules, Total Energy: -719629.07259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 860 Molecules || +INITIALIZATION Cycle: 8040, 862 Adsorbate Molecules, Total Energy: -722791.76659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 8050, 861 Adsorbate Molecules, Total Energy: -721350.14034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 8060, 861 Adsorbate Molecules, Total Energy: -721663.90729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 8070, 863 Adsorbate Molecules, Total Energy: -723619.55349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 8080, 861 Adsorbate Molecules, Total Energy: -722077.09548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 861 Molecules || +INITIALIZATION Cycle: 8090, 862 Adsorbate Molecules, Total Energy: -723393.61264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 8100, 862 Adsorbate Molecules, Total Energy: -723592.79667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 8110, 863 Adsorbate Molecules, Total Energy: -725690.83735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 8120, 863 Adsorbate Molecules, Total Energy: -725644.40905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 8130, 864 Adsorbate Molecules, Total Energy: -727742.35820 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 8140, 864 Adsorbate Molecules, Total Energy: -728527.57142 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 8150, 865 Adsorbate Molecules, Total Energy: -730813.34338 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 8160, 865 Adsorbate Molecules, Total Energy: -730878.61754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 8170, 866 Adsorbate Molecules, Total Energy: -732733.60946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 8180, 867 Adsorbate Molecules, Total Energy: -733908.22802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 8190, 865 Adsorbate Molecules, Total Energy: -732330.68052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 8200, 865 Adsorbate Molecules, Total Energy: -732091.87280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 8210, 864 Adsorbate Molecules, Total Energy: -731163.66470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 8220, 865 Adsorbate Molecules, Total Energy: -732308.87659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 8230, 863 Adsorbate Molecules, Total Energy: -728801.02079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 8240, 863 Adsorbate Molecules, Total Energy: -729343.61557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 8250, 865 Adsorbate Molecules, Total Energy: -731965.79112 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 8260, 867 Adsorbate Molecules, Total Energy: -734163.26984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 8270, 867 Adsorbate Molecules, Total Energy: -734143.15515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 8280, 868 Adsorbate Molecules, Total Energy: -735598.13053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 8290, 869 Adsorbate Molecules, Total Energy: -736448.17871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8300, 868 Adsorbate Molecules, Total Energy: -735434.47353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 8310, 868 Adsorbate Molecules, Total Energy: -734541.95787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 8320, 870 Adsorbate Molecules, Total Energy: -736952.91478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8330, 869 Adsorbate Molecules, Total Energy: -734741.41639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8340, 867 Adsorbate Molecules, Total Energy: -732123.96217 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 8350, 868 Adsorbate Molecules, Total Energy: -734966.81831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 8360, 868 Adsorbate Molecules, Total Energy: -735435.45966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || 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+INITIALIZATION Cycle: 8430, 866 Adsorbate Molecules, Total Energy: -735722.19070 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 8440, 866 Adsorbate Molecules, Total Energy: -735747.52784 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 8450, 866 Adsorbate Molecules, Total Energy: -735102.14398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 8460, 868 Adsorbate Molecules, Total Energy: -737551.39061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 8470, 867 Adsorbate Molecules, Total Energy: -736880.63115 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 8480, 866 Adsorbate Molecules, Total Energy: -735474.93091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 8490, 865 Adsorbate Molecules, Total Energy: -735185.74275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 8500, 868 Adsorbate Molecules, Total Energy: -739596.65094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 8510, 869 Adsorbate Molecules, Total Energy: -740324.03732 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8520, 869 Adsorbate Molecules, Total Energy: -740902.95412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8530, 869 Adsorbate Molecules, Total Energy: -740923.95844 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8540, 870 Adsorbate Molecules, Total Energy: -742451.63678 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8550, 871 Adsorbate Molecules, Total Energy: -744552.56253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 8560, 871 Adsorbate Molecules, Total Energy: -744409.66339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 8570, 871 Adsorbate Molecules, Total Energy: -744264.51368 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 8580, 870 Adsorbate Molecules, Total Energy: -744002.66459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8590, 872 Adsorbate Molecules, Total Energy: -746785.08960 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 8600, 873 Adsorbate Molecules, Total Energy: -748990.95535 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 8610, 874 Adsorbate Molecules, Total Energy: -750892.66089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 8620, 874 Adsorbate Molecules, Total Energy: -750892.66089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 8630, 873 Adsorbate Molecules, Total Energy: -749121.52443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 8640, 874 Adsorbate Molecules, Total Energy: -750917.12032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 8650, 872 Adsorbate Molecules, Total Energy: -748550.86217 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 8660, 870 Adsorbate Molecules, Total Energy: -745710.86479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8670, 868 Adsorbate Molecules, Total Energy: -743268.70895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 8680, 868 Adsorbate Molecules, Total Energy: -741557.66159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 8690, 869 Adsorbate Molecules, Total Energy: -743636.44425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8700, 870 Adsorbate Molecules, Total Energy: -745684.94430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8710, 869 Adsorbate Molecules, Total Energy: -744620.35618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8720, 871 Adsorbate Molecules, Total Energy: -747689.81666 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 8730, 870 Adsorbate Molecules, Total Energy: -745324.79362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8740, 870 Adsorbate Molecules, Total Energy: -745572.51100 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8750, 869 Adsorbate Molecules, Total Energy: -744739.74153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8760, 870 Adsorbate Molecules, Total Energy: -746084.02422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8770, 871 Adsorbate Molecules, Total Energy: -746858.17352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 8780, 872 Adsorbate Molecules, Total Energy: -748457.83325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 8790, 871 Adsorbate Molecules, Total Energy: -747552.24681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 8800, 870 Adsorbate Molecules, Total Energy: -746227.99567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8810, 870 Adsorbate Molecules, Total Energy: -746300.33034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8820, 870 Adsorbate Molecules, Total Energy: -745503.80295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8830, 869 Adsorbate Molecules, Total Energy: -743201.32037 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8840, 870 Adsorbate Molecules, Total Energy: -743905.33612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8850, 869 Adsorbate Molecules, Total Energy: -742907.85837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8860, 869 Adsorbate Molecules, Total Energy: -743119.64680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8870, 867 Adsorbate Molecules, Total Energy: -740979.80356 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 8880, 869 Adsorbate Molecules, Total Energy: -744611.22485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8890, 869 Adsorbate Molecules, Total Energy: -744637.56765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8900, 870 Adsorbate Molecules, Total Energy: -745660.06785 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8910, 871 Adsorbate Molecules, Total Energy: -747564.18325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 8920, 870 Adsorbate Molecules, Total Energy: -746757.89596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8930, 869 Adsorbate Molecules, Total Energy: -745433.94092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8940, 870 Adsorbate Molecules, Total Energy: -746564.12237 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8950, 868 Adsorbate Molecules, Total Energy: -744540.10524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 8960, 869 Adsorbate Molecules, Total Energy: -747516.75913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 8970, 870 Adsorbate Molecules, Total Energy: -749826.99331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8980, 870 Adsorbate Molecules, Total Energy: -749815.76052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 8990, 870 Adsorbate Molecules, Total Energy: -750318.15979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9000, 869 Adsorbate Molecules, Total Energy: -749102.43201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 9010, 870 Adsorbate Molecules, Total Energy: -750800.54471 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9020, 870 Adsorbate Molecules, Total Energy: -750318.37188 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9030, 871 Adsorbate Molecules, Total Energy: -752507.85721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9040, 871 Adsorbate Molecules, Total Energy: -752227.90918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9050, 869 Adsorbate Molecules, Total Energy: -750210.78334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 9060, 870 Adsorbate Molecules, Total Energy: -752897.67055 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9070, 870 Adsorbate Molecules, Total Energy: -752800.32861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9080, 870 Adsorbate Molecules, Total Energy: -752698.14510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9090, 871 Adsorbate Molecules, Total Energy: -754095.83651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9100, 871 Adsorbate Molecules, Total Energy: -754182.54783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9110, 871 Adsorbate Molecules, Total Energy: -753734.55248 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9120, 871 Adsorbate Molecules, Total Energy: -754144.77405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9130, 868 Adsorbate Molecules, Total Energy: -749845.47631 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 9140, 869 Adsorbate Molecules, Total Energy: -751819.83647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 9150, 868 Adsorbate Molecules, Total Energy: -750117.13411 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 9160, 868 Adsorbate Molecules, Total Energy: -752548.59335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 9170, 868 Adsorbate Molecules, Total Energy: -752502.44430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 9180, 869 Adsorbate Molecules, Total Energy: -753576.31103 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 9190, 870 Adsorbate Molecules, Total Energy: -754891.96872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9200, 870 Adsorbate Molecules, Total Energy: -754414.51780 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9210, 871 Adsorbate Molecules, Total Energy: -755271.19703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9220, 871 Adsorbate Molecules, Total Energy: -755290.22961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9230, 871 Adsorbate Molecules, Total Energy: -755731.13575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9240, 871 Adsorbate Molecules, Total Energy: -755183.52440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9250, 871 Adsorbate Molecules, Total Energy: -756955.22514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9260, 869 Adsorbate Molecules, Total Energy: -754233.20491 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 9270, 868 Adsorbate Molecules, Total Energy: -753290.68710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 9280, 868 Adsorbate Molecules, Total Energy: -752225.87104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 9290, 867 Adsorbate Molecules, Total Energy: -751175.00667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 9300, 869 Adsorbate Molecules, Total Energy: -754289.36566 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 9310, 869 Adsorbate Molecules, Total Energy: -754647.68064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 9320, 869 Adsorbate Molecules, Total Energy: -754898.11589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 9330, 870 Adsorbate Molecules, Total Energy: -756786.00565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9340, 871 Adsorbate Molecules, Total Energy: -757871.53800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9350, 870 Adsorbate Molecules, Total Energy: -756887.48592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9360, 870 Adsorbate Molecules, Total Energy: -756887.48592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9370, 870 Adsorbate Molecules, Total Energy: -756751.75306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9380, 871 Adsorbate Molecules, Total Energy: -757454.38346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9390, 870 Adsorbate Molecules, Total Energy: -755564.29232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9400, 870 Adsorbate Molecules, Total Energy: -755516.98208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9410, 870 Adsorbate Molecules, Total Energy: -755646.73635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9420, 870 Adsorbate Molecules, Total Energy: -755575.14440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9430, 870 Adsorbate Molecules, Total Energy: -756378.10983 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9440, 870 Adsorbate Molecules, Total Energy: -756087.78969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 9450, 868 Adsorbate Molecules, Total Energy: -752990.89063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 9460, 872 Adsorbate Molecules, Total Energy: -759556.81061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 9470, 871 Adsorbate Molecules, Total Energy: -757990.95629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 9480, 872 Adsorbate Molecules, Total Energy: -760516.38104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 9490, 875 Adsorbate Molecules, Total Energy: -764020.86176 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 9500, 875 Adsorbate Molecules, Total Energy: -764174.65827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 9510, 875 Adsorbate Molecules, Total Energy: -764677.92868 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 9520, 875 Adsorbate Molecules, Total Energy: -764554.71243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 9530, 876 Adsorbate Molecules, Total Energy: -764581.99136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 9540, 876 Adsorbate Molecules, Total Energy: -764581.99136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 9550, 877 Adsorbate Molecules, Total Energy: -765573.51602 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 9560, 877 Adsorbate Molecules, Total Energy: -765668.49487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 9570, 876 Adsorbate Molecules, Total Energy: -764477.56973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 9580, 879 Adsorbate Molecules, Total Energy: -769017.42030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 9590, 878 Adsorbate Molecules, Total Energy: -767469.44607 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 9600, 879 Adsorbate Molecules, Total Energy: -768922.11218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 9610, 877 Adsorbate Molecules, Total Energy: -765633.05047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 9620, 877 Adsorbate Molecules, Total Energy: -765512.66318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || 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+INITIALIZATION Cycle: 10230, 868 Adsorbate Molecules, Total Energy: -754676.48760 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 10240, 868 Adsorbate Molecules, Total Energy: -754454.49832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 10250, 869 Adsorbate Molecules, Total Energy: -756033.48184 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 10260, 869 Adsorbate Molecules, Total Energy: -756719.44641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 10270, 869 Adsorbate Molecules, Total Energy: -756684.15365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 10280, 870 Adsorbate Molecules, Total Energy: -758071.91285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || 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+INITIALIZATION Cycle: 11490, 879 Adsorbate Molecules, Total Energy: -766585.47968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 11500, 879 Adsorbate Molecules, Total Energy: -766448.99105 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 11510, 878 Adsorbate Molecules, Total Energy: -764208.22310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 11520, 879 Adsorbate Molecules, Total Energy: -765596.79785 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 11530, 879 Adsorbate Molecules, Total Energy: -765828.39664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 11540, 879 Adsorbate Molecules, Total Energy: -765952.21969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || 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+INITIALIZATION Cycle: 11610, 882 Adsorbate Molecules, Total Energy: -769295.16128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 11620, 882 Adsorbate Molecules, Total Energy: -771348.78707 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 11630, 883 Adsorbate Molecules, Total Energy: -774162.66567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 11640, 883 Adsorbate Molecules, Total Energy: -774692.71157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 11650, 881 Adsorbate Molecules, Total Energy: -772014.30103 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 11660, 881 Adsorbate Molecules, Total Energy: -771798.96143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || 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+INITIALIZATION Cycle: 11730, 881 Adsorbate Molecules, Total Energy: -772463.13309 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 11740, 882 Adsorbate Molecules, Total Energy: -773244.36418 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 11750, 881 Adsorbate Molecules, Total Energy: -771972.61649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 11760, 884 Adsorbate Molecules, Total Energy: -777122.12709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 11770, 883 Adsorbate Molecules, Total Energy: -775687.31649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 11780, 881 Adsorbate Molecules, Total Energy: -773074.93651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 11790, 882 Adsorbate Molecules, Total Energy: -775143.73550 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 11800, 883 Adsorbate Molecules, Total Energy: -776326.61620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 11810, 883 Adsorbate Molecules, Total Energy: -775877.37245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 11820, 882 Adsorbate Molecules, Total Energy: -774498.18979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 11830, 882 Adsorbate Molecules, Total Energy: -777265.76770 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 11840, 881 Adsorbate Molecules, Total Energy: -775066.23034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || 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+INITIALIZATION Cycle: 12030, 877 Adsorbate Molecules, Total Energy: -768768.12907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 12040, 877 Adsorbate Molecules, Total Energy: -768955.90606 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 12050, 877 Adsorbate Molecules, Total Energy: -769067.86290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 12060, 878 Adsorbate Molecules, Total Energy: -769545.68235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 12070, 875 Adsorbate Molecules, Total Energy: -766636.59332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 12080, 875 Adsorbate Molecules, Total Energy: -766798.04446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || 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+INITIALIZATION Cycle: 12210, 874 Adsorbate Molecules, Total Energy: -765598.06559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 12220, 874 Adsorbate Molecules, Total Energy: -765683.24299 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 12230, 876 Adsorbate Molecules, Total Energy: -768024.86229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 12240, 877 Adsorbate Molecules, Total Energy: -769386.14429 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 12250, 877 Adsorbate Molecules, Total Energy: -769322.53164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 12260, 877 Adsorbate Molecules, Total Energy: -769126.24937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || 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+INITIALIZATION Cycle: 12330, 877 Adsorbate Molecules, Total Energy: -767225.99505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 12340, 878 Adsorbate Molecules, Total Energy: -768983.62836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 12350, 878 Adsorbate Molecules, Total Energy: -770125.69223 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 12360, 877 Adsorbate Molecules, Total Energy: -769014.65132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 12370, 879 Adsorbate Molecules, Total Energy: -770747.63585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 12380, 879 Adsorbate Molecules, Total Energy: -770719.62868 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || 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+INITIALIZATION Cycle: 13110, 877 Adsorbate Molecules, Total Energy: -765897.78917 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 13120, 876 Adsorbate Molecules, Total Energy: -764258.73999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 13130, 875 Adsorbate Molecules, Total Energy: -763389.71086 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 13140, 875 Adsorbate Molecules, Total Energy: -763210.04926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 13150, 876 Adsorbate Molecules, Total Energy: -764495.05178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 13160, 877 Adsorbate Molecules, Total Energy: -765755.03557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || 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+INITIALIZATION Cycle: 14190, 877 Adsorbate Molecules, Total Energy: -767586.30461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 14200, 875 Adsorbate Molecules, Total Energy: -765444.66139 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 14210, 875 Adsorbate Molecules, Total Energy: -765345.50700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 14220, 875 Adsorbate Molecules, Total Energy: -764774.96969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 14230, 874 Adsorbate Molecules, Total Energy: -762787.27057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 14240, 875 Adsorbate Molecules, Total Energy: -763359.35827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 14250, 875 Adsorbate Molecules, Total Energy: -763298.05369 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 14260, 874 Adsorbate Molecules, Total Energy: -761875.43419 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 14270, 872 Adsorbate Molecules, Total Energy: -759517.82580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 14280, 871 Adsorbate Molecules, Total Energy: -758651.28606 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 14290, 870 Adsorbate Molecules, Total Energy: -757288.35795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 14300, 870 Adsorbate Molecules, Total Energy: -757288.35795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 14310, 871 Adsorbate Molecules, Total Energy: -758553.73792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 14320, 871 Adsorbate Molecules, Total Energy: -758566.78337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 14330, 871 Adsorbate Molecules, Total Energy: -758646.41773 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 14340, 871 Adsorbate Molecules, Total Energy: -757859.15586 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 14350, 871 Adsorbate Molecules, Total Energy: -757907.50224 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 14360, 869 Adsorbate Molecules, Total Energy: -754898.31589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 14370, 868 Adsorbate Molecules, Total Energy: -754365.97813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 14380, 867 Adsorbate Molecules, Total Energy: -752655.15325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 14390, 865 Adsorbate Molecules, Total Energy: -749328.92635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 14400, 865 Adsorbate Molecules, Total Energy: -749809.12441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 14410, 866 Adsorbate Molecules, Total Energy: -751861.68668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 14420, 865 Adsorbate Molecules, Total Energy: -752224.75487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 14430, 866 Adsorbate Molecules, Total Energy: -752273.71139 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 14440, 865 Adsorbate Molecules, Total Energy: -751898.36351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 14450, 866 Adsorbate Molecules, Total Energy: -753505.57151 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 14460, 869 Adsorbate Molecules, Total Energy: -756691.12606 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 14470, 870 Adsorbate Molecules, Total Energy: -757034.84209 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 14480, 870 Adsorbate Molecules, Total Energy: -757017.80580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 14490, 870 Adsorbate Molecules, Total Energy: -756702.96705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 14500, 869 Adsorbate Molecules, Total Energy: -757339.87626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 14510, 869 Adsorbate Molecules, Total Energy: -757339.87626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 14520, 869 Adsorbate Molecules, Total Energy: -757409.05481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 14530, 868 Adsorbate Molecules, Total Energy: -757963.13307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 14540, 868 Adsorbate Molecules, Total Energy: -758743.78952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 14550, 868 Adsorbate Molecules, Total Energy: -759565.88658 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 14560, 867 Adsorbate Molecules, Total Energy: -758835.58595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 14570, 867 Adsorbate Molecules, Total Energy: -758633.28290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 14580, 867 Adsorbate Molecules, Total Energy: -758533.17305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 14590, 868 Adsorbate Molecules, Total Energy: -759111.42332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 14600, 868 Adsorbate Molecules, Total Energy: -759268.38970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || 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+INITIALIZATION Cycle: 15930, 862 Adsorbate Molecules, Total Energy: -764262.45680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 862 Molecules || +INITIALIZATION Cycle: 15940, 864 Adsorbate Molecules, Total Energy: -766649.63785 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 15950, 864 Adsorbate Molecules, Total Energy: -766862.45409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 15960, 865 Adsorbate Molecules, Total Energy: -768598.56437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 15970, 863 Adsorbate Molecules, Total Energy: -766061.22069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 15980, 864 Adsorbate Molecules, Total Energy: -767694.93630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 864 Molecules || +INITIALIZATION Cycle: 15990, 866 Adsorbate Molecules, Total Energy: -770769.72673 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16000, 865 Adsorbate Molecules, Total Energy: -769852.99751 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 16010, 865 Adsorbate Molecules, Total Energy: -770102.66570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 16020, 866 Adsorbate Molecules, Total Energy: -771515.62194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16030, 866 Adsorbate Molecules, Total Energy: -771578.13719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16040, 866 Adsorbate Molecules, Total Energy: -771755.26358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || 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+INITIALIZATION Cycle: 16110, 866 Adsorbate Molecules, Total Energy: -775652.02846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16120, 867 Adsorbate Molecules, Total Energy: -776839.21372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 16130, 866 Adsorbate Molecules, Total Energy: -775865.74424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16140, 863 Adsorbate Molecules, Total Energy: -771205.64683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 863 Molecules || +INITIALIZATION Cycle: 16150, 865 Adsorbate Molecules, Total Energy: -773631.96209 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 16160, 867 Adsorbate Molecules, Total Energy: -776213.60707 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 16170, 866 Adsorbate Molecules, Total Energy: -774831.33312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16180, 866 Adsorbate Molecules, Total Energy: -774834.82922 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16190, 865 Adsorbate Molecules, Total Energy: -773183.81740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 865 Molecules || +INITIALIZATION Cycle: 16200, 866 Adsorbate Molecules, Total Energy: -775195.52003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16210, 866 Adsorbate Molecules, Total Energy: -775195.52003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16220, 866 Adsorbate Molecules, Total Energy: -774787.16970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 866 Molecules || +INITIALIZATION Cycle: 16230, 867 Adsorbate Molecules, Total Energy: -776425.83331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 16240, 867 Adsorbate Molecules, Total Energy: -775844.59297 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 16250, 867 Adsorbate Molecules, Total Energy: -775686.71694 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 16260, 868 Adsorbate Molecules, Total Energy: -777923.76521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 16270, 868 Adsorbate Molecules, Total Energy: -778020.02138 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 16280, 867 Adsorbate Molecules, Total Energy: -776968.50470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 867 Molecules || +INITIALIZATION Cycle: 16290, 869 Adsorbate Molecules, Total Energy: -780020.39092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 16300, 870 Adsorbate Molecules, Total Energy: -782250.47339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 870 Molecules || +INITIALIZATION Cycle: 16310, 868 Adsorbate Molecules, Total Energy: -779935.28864 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 16320, 869 Adsorbate Molecules, Total Energy: -781599.96281 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 869 Molecules || +INITIALIZATION Cycle: 16330, 868 Adsorbate Molecules, Total Energy: -779145.82541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 868 Molecules || +INITIALIZATION Cycle: 16340, 871 Adsorbate Molecules, Total Energy: -783651.72033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || 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+INITIALIZATION Cycle: 17010, 874 Adsorbate Molecules, Total Energy: -795779.37627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 17020, 874 Adsorbate Molecules, Total Energy: -795831.94929 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 17030, 872 Adsorbate Molecules, Total Energy: -793624.75064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 17040, 872 Adsorbate Molecules, Total Energy: -793767.05608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +INITIALIZATION Cycle: 17050, 871 Adsorbate Molecules, Total Energy: -793606.18777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 871 Molecules || +INITIALIZATION Cycle: 17060, 874 Adsorbate Molecules, Total Energy: -798381.04089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 17070, 874 Adsorbate Molecules, Total Energy: -798438.37359 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 17080, 873 Adsorbate Molecules, Total Energy: -795930.47781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 17090, 874 Adsorbate Molecules, Total Energy: -797290.45994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +INITIALIZATION Cycle: 17100, 876 Adsorbate Molecules, Total Energy: -799920.67925 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 17110, 876 Adsorbate Molecules, Total Energy: -800179.33330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 17120, 876 Adsorbate Molecules, Total Energy: -799360.16810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 17130, 875 Adsorbate Molecules, Total Energy: -797634.67963 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 17140, 873 Adsorbate Molecules, Total Energy: -794255.60177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 17150, 873 Adsorbate Molecules, Total Energy: -797364.83602 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 17160, 873 Adsorbate Molecules, Total Energy: -796387.84915 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 17170, 873 Adsorbate Molecules, Total Energy: -796030.15679 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +INITIALIZATION Cycle: 17180, 876 Adsorbate Molecules, Total Energy: -801848.12059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +INITIALIZATION Cycle: 17190, 877 Adsorbate Molecules, Total Energy: -804458.33883 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 17200, 875 Adsorbate Molecules, Total Energy: -801883.59902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 17210, 875 Adsorbate Molecules, Total Energy: -801883.59902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 17220, 877 Adsorbate Molecules, Total Energy: -804506.58640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 17230, 877 Adsorbate Molecules, Total Energy: -802535.51791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 17240, 877 Adsorbate Molecules, Total Energy: -802702.39888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 17250, 877 Adsorbate Molecules, Total Energy: -803728.56841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 17260, 878 Adsorbate Molecules, Total Energy: -805574.08750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 17270, 878 Adsorbate Molecules, Total Energy: -805388.23632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 17280, 877 Adsorbate Molecules, Total Energy: -804433.69273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 17290, 877 Adsorbate Molecules, Total Energy: -804960.31352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 17300, 875 Adsorbate Molecules, Total Energy: -802387.74358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 17310, 875 Adsorbate Molecules, Total Energy: -801904.85061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +INITIALIZATION Cycle: 17320, 877 Adsorbate Molecules, Total Energy: -805280.35670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +INITIALIZATION Cycle: 17330, 878 Adsorbate Molecules, Total Energy: -806928.12650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 17340, 879 Adsorbate Molecules, Total Energy: -808618.72203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 17350, 880 Adsorbate Molecules, Total Energy: -810099.05427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 17360, 880 Adsorbate Molecules, Total Energy: -810499.37405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 17370, 878 Adsorbate Molecules, Total Energy: -807360.14895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 17380, 878 Adsorbate Molecules, Total Energy: -807777.13114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 17390, 878 Adsorbate Molecules, Total Energy: -807777.13114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 17400, 878 Adsorbate Molecules, Total Energy: -807339.12895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 17410, 880 Adsorbate Molecules, Total Energy: -811043.45274 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 17420, 879 Adsorbate Molecules, Total Energy: -808416.69885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 17430, 880 Adsorbate Molecules, Total Energy: -809152.44882 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 17440, 883 Adsorbate Molecules, Total Energy: -813074.02710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 17450, 883 Adsorbate Molecules, Total Energy: -814659.43027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 17460, 882 Adsorbate Molecules, Total Energy: -813067.07592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 17470, 882 Adsorbate Molecules, Total Energy: -812990.81550 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 17480, 879 Adsorbate Molecules, Total Energy: -809322.03352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 17490, 879 Adsorbate Molecules, Total Energy: -809396.21721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 17500, 879 Adsorbate Molecules, Total Energy: -810282.30474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 17510, 879 Adsorbate Molecules, Total Energy: -806812.80799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 17520, 878 Adsorbate Molecules, Total Energy: -805216.46913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +INITIALIZATION Cycle: 17530, 879 Adsorbate Molecules, Total Energy: -806878.44096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 17540, 881 Adsorbate Molecules, Total Energy: -808758.11534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || 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+INITIALIZATION Cycle: 18030, 880 Adsorbate Molecules, Total Energy: -814182.05165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 18040, 880 Adsorbate Molecules, Total Energy: -814617.97262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 18050, 880 Adsorbate Molecules, Total Energy: -814512.02972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 18060, 880 Adsorbate Molecules, Total Energy: -814962.52474 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 18070, 882 Adsorbate Molecules, Total Energy: -818684.43611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18080, 884 Adsorbate Molecules, Total Energy: -821034.01730 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18090, 883 Adsorbate Molecules, Total Energy: -819443.13657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18100, 884 Adsorbate Molecules, Total Energy: -820490.30056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18110, 884 Adsorbate Molecules, Total Energy: -819943.68770 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18120, 884 Adsorbate Molecules, Total Energy: -819915.34360 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18130, 883 Adsorbate Molecules, Total Energy: -818934.70883 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18140, 883 Adsorbate Molecules, Total Energy: -819411.57655 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18150, 884 Adsorbate Molecules, Total Energy: -820753.39246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18160, 883 Adsorbate Molecules, Total Energy: -820278.29427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18170, 883 Adsorbate Molecules, Total Energy: -821038.66394 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18180, 882 Adsorbate Molecules, Total Energy: -819655.73644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18190, 882 Adsorbate Molecules, Total Energy: -819710.56962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18200, 882 Adsorbate Molecules, Total Energy: -819961.35244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18210, 882 Adsorbate Molecules, Total Energy: -820175.30244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18220, 882 Adsorbate Molecules, Total Energy: -820289.59129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18230, 882 Adsorbate Molecules, Total Energy: -820273.52922 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18240, 883 Adsorbate Molecules, Total Energy: -821951.46178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18250, 883 Adsorbate Molecules, Total Energy: -821556.32928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18260, 883 Adsorbate Molecules, Total Energy: -821498.30506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18270, 882 Adsorbate Molecules, Total Energy: -819479.36168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18280, 882 Adsorbate Molecules, Total Energy: -819850.42710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18290, 883 Adsorbate Molecules, Total Energy: -822389.27827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18300, 883 Adsorbate Molecules, Total Energy: -822316.83437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18310, 883 Adsorbate Molecules, Total Energy: -823896.94598 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18320, 884 Adsorbate Molecules, Total Energy: -825451.60976 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18330, 883 Adsorbate Molecules, Total Energy: -823732.80813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18340, 884 Adsorbate Molecules, Total Energy: -824806.99759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18350, 886 Adsorbate Molecules, Total Energy: -827907.38792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18360, 886 Adsorbate Molecules, Total Energy: -827892.59506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18370, 885 Adsorbate Molecules, Total Energy: -826217.58903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 18380, 886 Adsorbate Molecules, Total Energy: -827143.05764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18390, 886 Adsorbate Molecules, Total Energy: -827486.21786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18400, 887 Adsorbate Molecules, Total Energy: -828852.55737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 18410, 888 Adsorbate Molecules, Total Energy: -830261.06829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 18420, 888 Adsorbate Molecules, Total Energy: -830063.94080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 18430, 888 Adsorbate Molecules, Total Energy: -829667.45787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 18440, 889 Adsorbate Molecules, Total Energy: -830824.97096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 18450, 889 Adsorbate Molecules, Total Energy: -830788.59414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 18460, 889 Adsorbate Molecules, Total Energy: -830417.63859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 18470, 890 Adsorbate Molecules, Total Energy: -831507.20470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 18480, 890 Adsorbate Molecules, Total Energy: -831498.20517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 18490, 892 Adsorbate Molecules, Total Energy: -834362.65031 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +INITIALIZATION Cycle: 18500, 890 Adsorbate Molecules, Total Energy: -830880.03221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 18510, 890 Adsorbate Molecules, Total Energy: -830412.83031 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 18520, 890 Adsorbate Molecules, Total Energy: -831424.97868 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 18530, 891 Adsorbate Molecules, Total Energy: -833359.99877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 18540, 893 Adsorbate Molecules, Total Energy: -835801.65014 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +INITIALIZATION Cycle: 18550, 891 Adsorbate Molecules, Total Energy: -832855.03367 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 18560, 889 Adsorbate Molecules, Total Energy: -829141.36401 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 18570, 889 Adsorbate Molecules, Total Energy: -828965.72461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 18580, 890 Adsorbate Molecules, Total Energy: -830795.13324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 18590, 891 Adsorbate Molecules, Total Energy: -831402.96735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 18600, 888 Adsorbate Molecules, Total Energy: -827746.64652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 18610, 887 Adsorbate Molecules, Total Energy: -826496.12590 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 18620, 887 Adsorbate Molecules, Total Energy: -826959.28989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 18630, 887 Adsorbate Molecules, Total Energy: -826731.97005 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 18640, 885 Adsorbate Molecules, Total Energy: -824461.23271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 18650, 885 Adsorbate Molecules, Total Energy: -825126.38130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 18660, 885 Adsorbate Molecules, Total Energy: -825126.38130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 18670, 884 Adsorbate Molecules, Total Energy: -824649.48531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18680, 885 Adsorbate Molecules, Total Energy: -826645.44856 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 18690, 884 Adsorbate Molecules, Total Energy: -825183.39772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18700, 884 Adsorbate Molecules, Total Energy: -825151.78900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18710, 884 Adsorbate Molecules, Total Energy: -824858.10837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18720, 884 Adsorbate Molecules, Total Energy: -824918.52216 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18730, 886 Adsorbate Molecules, Total Energy: -827764.51170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18740, 887 Adsorbate Molecules, Total Energy: -829155.80881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 18750, 887 Adsorbate Molecules, Total Energy: -829192.27677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 18760, 887 Adsorbate Molecules, Total Energy: -829560.79460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 18770, 887 Adsorbate Molecules, Total Energy: -830413.39080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 18780, 886 Adsorbate Molecules, Total Energy: -829251.22283 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18790, 886 Adsorbate Molecules, Total Energy: -829050.25244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18800, 886 Adsorbate Molecules, Total Energy: -829024.21649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18810, 886 Adsorbate Molecules, Total Energy: -829754.41818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18820, 886 Adsorbate Molecules, Total Energy: -829754.41818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 18830, 885 Adsorbate Molecules, Total Energy: -829043.06744 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 18840, 885 Adsorbate Molecules, Total Energy: -827568.93102 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 18850, 884 Adsorbate Molecules, Total Energy: -825439.61393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 18860, 883 Adsorbate Molecules, Total Energy: -824222.49466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 18870, 882 Adsorbate Molecules, Total Energy: -822779.03176 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18880, 882 Adsorbate Molecules, Total Energy: -822955.95103 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18890, 881 Adsorbate Molecules, Total Energy: -821315.16401 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 18900, 881 Adsorbate Molecules, Total Energy: -821182.94584 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 18910, 880 Adsorbate Molecules, Total Energy: -820269.25327 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 18920, 879 Adsorbate Molecules, Total Energy: -818936.87268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 18930, 879 Adsorbate Molecules, Total Energy: -818904.56994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 18940, 879 Adsorbate Molecules, Total Energy: -818863.41370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 18950, 880 Adsorbate Molecules, Total Energy: -820125.88529 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +INITIALIZATION Cycle: 18960, 879 Adsorbate Molecules, Total Energy: -818674.52758 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +INITIALIZATION Cycle: 18970, 881 Adsorbate Molecules, Total Energy: -822533.08875 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 18980, 882 Adsorbate Molecules, Total Energy: -824414.73137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 18990, 882 Adsorbate Molecules, Total Energy: -824406.25405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 19000, 882 Adsorbate Molecules, Total Energy: -824843.71867 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 19010, 882 Adsorbate Molecules, Total Energy: -825075.50322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 19020, 882 Adsorbate Molecules, Total Energy: -824545.17371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 19030, 882 Adsorbate Molecules, Total Energy: -824476.15080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 19040, 881 Adsorbate Molecules, Total Energy: -822683.44403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 19050, 881 Adsorbate Molecules, Total Energy: -822681.46489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 19060, 882 Adsorbate Molecules, Total Energy: -824237.12334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 19070, 882 Adsorbate Molecules, Total Energy: -824257.19507 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 19080, 883 Adsorbate Molecules, Total Energy: -825972.14464 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 19090, 883 Adsorbate Molecules, Total Energy: -824807.52133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 19100, 882 Adsorbate Molecules, Total Energy: -822592.81163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 19110, 883 Adsorbate Molecules, Total Energy: -824799.93273 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 19120, 884 Adsorbate Molecules, Total Energy: -826349.77549 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 19130, 886 Adsorbate Molecules, Total Energy: -829729.18770 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 19140, 889 Adsorbate Molecules, Total Energy: -834016.51466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19150, 890 Adsorbate Molecules, Total Energy: -835763.02627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19160, 890 Adsorbate Molecules, Total Energy: -835706.62388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19170, 891 Adsorbate Molecules, Total Energy: -838067.77386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 19180, 890 Adsorbate Molecules, Total Energy: -836628.38577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19190, 890 Adsorbate Molecules, Total Energy: -836628.38577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19200, 891 Adsorbate Molecules, Total Energy: -837472.61606 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 19210, 891 Adsorbate Molecules, Total Energy: -837297.87623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 19220, 890 Adsorbate Molecules, Total Energy: -834650.75826 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19230, 891 Adsorbate Molecules, Total Energy: -835410.03067 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +INITIALIZATION Cycle: 19240, 889 Adsorbate Molecules, Total Energy: -831930.38536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19250, 889 Adsorbate Molecules, Total Energy: -832645.73581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19260, 890 Adsorbate Molecules, Total Energy: -834578.34155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19270, 890 Adsorbate Molecules, Total Energy: -834882.81518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19280, 890 Adsorbate Molecules, Total Energy: -836091.12689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19290, 890 Adsorbate Molecules, Total Energy: -836119.71398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19300, 890 Adsorbate Molecules, Total Energy: -836178.02427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19310, 890 Adsorbate Molecules, Total Energy: -836537.48379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19320, 889 Adsorbate Molecules, Total Energy: -835934.83577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19330, 889 Adsorbate Molecules, Total Energy: -835535.84690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19340, 888 Adsorbate Molecules, Total Energy: -833485.34964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19350, 888 Adsorbate Molecules, Total Energy: -833298.67350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19360, 889 Adsorbate Molecules, Total Energy: -833480.82601 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19370, 890 Adsorbate Molecules, Total Energy: -834991.20244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19380, 890 Adsorbate Molecules, Total Energy: -835414.50445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19390, 889 Adsorbate Molecules, Total Energy: -834706.58888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19400, 888 Adsorbate Molecules, Total Energy: -834612.40298 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19410, 886 Adsorbate Molecules, Total Energy: -831621.95191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 19420, 888 Adsorbate Molecules, Total Energy: -833943.12333 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19430, 886 Adsorbate Molecules, Total Energy: -832305.88453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 19440, 886 Adsorbate Molecules, Total Energy: -833659.71118 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 19450, 886 Adsorbate Molecules, Total Energy: -832753.45721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 19460, 885 Adsorbate Molecules, Total Energy: -831821.87911 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 19470, 885 Adsorbate Molecules, Total Energy: -831441.88175 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +INITIALIZATION Cycle: 19480, 884 Adsorbate Molecules, Total Energy: -829910.51143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 19490, 884 Adsorbate Molecules, Total Energy: -830521.51178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 19500, 883 Adsorbate Molecules, Total Energy: -829731.48371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +INITIALIZATION Cycle: 19510, 881 Adsorbate Molecules, Total Energy: -826826.15271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 19520, 881 Adsorbate Molecules, Total Energy: -826740.78913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 19530, 881 Adsorbate Molecules, Total Energy: -826817.57408 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 19540, 881 Adsorbate Molecules, Total Energy: -826773.04213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +INITIALIZATION Cycle: 19550, 882 Adsorbate Molecules, Total Energy: -828593.95962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +INITIALIZATION Cycle: 19560, 884 Adsorbate Molecules, Total Energy: -830474.39853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 19570, 884 Adsorbate Molecules, Total Energy: -830487.69235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +INITIALIZATION Cycle: 19580, 887 Adsorbate Molecules, Total Energy: -835191.38117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19590, 888 Adsorbate Molecules, Total Energy: -836444.73128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19600, 888 Adsorbate Molecules, Total Energy: -836008.11329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19610, 887 Adsorbate Molecules, Total Energy: -834810.84260 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19620, 887 Adsorbate Molecules, Total Energy: -834974.40980 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19630, 889 Adsorbate Molecules, Total Energy: -838719.71539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19640, 890 Adsorbate Molecules, Total Energy: -839658.08699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19650, 888 Adsorbate Molecules, Total Energy: -837027.77790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19660, 888 Adsorbate Molecules, Total Energy: -837553.33995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19670, 888 Adsorbate Molecules, Total Energy: -837485.89220 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19680, 889 Adsorbate Molecules, Total Energy: -838121.19349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19690, 890 Adsorbate Molecules, Total Energy: -839469.14515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19700, 889 Adsorbate Molecules, Total Energy: -837712.46622 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19710, 888 Adsorbate Molecules, Total Energy: -840284.82062 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19720, 887 Adsorbate Molecules, Total Energy: -839146.69288 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19730, 887 Adsorbate Molecules, Total Energy: -838985.03395 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19740, 889 Adsorbate Molecules, Total Energy: -840718.57063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19750, 889 Adsorbate Molecules, Total Energy: -840964.97631 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19760, 888 Adsorbate Molecules, Total Energy: -838453.26761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19770, 888 Adsorbate Molecules, Total Energy: -838484.28513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19780, 889 Adsorbate Molecules, Total Energy: -840716.28670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19790, 889 Adsorbate Molecules, Total Energy: -841368.40872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19800, 890 Adsorbate Molecules, Total Energy: -842896.92774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +INITIALIZATION Cycle: 19810, 889 Adsorbate Molecules, Total Energy: -842286.80886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19820, 889 Adsorbate Molecules, Total Energy: -842223.01268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19830, 889 Adsorbate Molecules, Total Energy: -840105.37378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +INITIALIZATION Cycle: 19840, 888 Adsorbate Molecules, Total Energy: -839280.32348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19850, 887 Adsorbate Molecules, Total Energy: -838678.49678 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19860, 887 Adsorbate Molecules, Total Energy: -838862.61910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19870, 887 Adsorbate Molecules, Total Energy: -838742.16370 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19880, 886 Adsorbate Molecules, Total Energy: -836953.86143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 19890, 887 Adsorbate Molecules, Total Energy: -838453.32197 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19900, 887 Adsorbate Molecules, Total Energy: -838578.07348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19910, 887 Adsorbate Molecules, Total Energy: -838880.73001 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19920, 887 Adsorbate Molecules, Total Energy: -838462.19688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19930, 887 Adsorbate Molecules, Total Energy: -837913.52226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19940, 887 Adsorbate Molecules, Total Energy: -838910.65606 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19950, 888 Adsorbate Molecules, Total Energy: -840242.18568 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19960, 888 Adsorbate Molecules, Total Energy: -840911.93393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +INITIALIZATION Cycle: 19970, 887 Adsorbate Molecules, Total Energy: -839237.68770 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +INITIALIZATION Cycle: 19980, 886 Adsorbate Molecules, Total Energy: -838042.78964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +INITIALIZATION Cycle: 19990, 886 Adsorbate Molecules, Total Energy: -839161.70930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 4716 +Translation Accepted: 783 +Max Translation: 0.5275762217, 0.5275762217, 0.5275762217 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 4881 +Rotation Accepted: 2410 +Max Rotation: 0.3512833133, 0.3512833133, 0.3512833133 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 4860 +Reinsertion Accepted: 831 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 924 +GIBBS VOLUME MOVE ACCEPTED: 41 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 9758 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 2627 +====================================================================== +=============================== +== INITIALIZATION PHASE ENDS == +=============================== +================================== +== RUNNING EQUILIBRATION PHASE == +================================== +=============================== +== EQUILIBRATION PHASE ENDS == +=============================== +================================== +== RUNNING PRODUCTION PHASE == +================================== +PRODUCTION Cycle: 0, 885 Adsorbate Molecules, Total Energy: -837849.64920 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 885, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10, 886 Adsorbate Molecules, Total Energy: -838462.88105 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 886, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20, 886 Adsorbate Molecules, Total Energy: -838462.88105 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 886, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 30, 882 Adsorbate Molecules, Total Energy: -833325.07685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 40, 881 Adsorbate Molecules, Total Energy: -832185.49141 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 881, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 50, 880 Adsorbate Molecules, Total Energy: -831097.38324 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 880, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 60, 880 Adsorbate Molecules, Total Energy: -831099.24165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 880, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 70, 881 Adsorbate Molecules, Total Energy: -832603.75152 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 881, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 80, 882 Adsorbate Molecules, Total Energy: -834151.94719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 90, 882 Adsorbate Molecules, Total Energy: -834151.94719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 100, 882 Adsorbate Molecules, Total Energy: -834053.86813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 110, 882 Adsorbate Molecules, Total Energy: -833600.43409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 120, 881 Adsorbate Molecules, Total Energy: -831912.94260 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 881, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 130, 880 Adsorbate Molecules, Total Energy: -830886.88296 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 880, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 140, 881 Adsorbate Molecules, Total Energy: -832575.84018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 881, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 150, 882 Adsorbate Molecules, Total Energy: -832950.26462 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 160, 882 Adsorbate Molecules, Total Energy: -832364.99610 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 170, 882 Adsorbate Molecules, Total Energy: -831918.14833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 180, 881 Adsorbate Molecules, Total Energy: -829955.48473 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 881, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 190, 882 Adsorbate Molecules, Total Energy: -831737.37254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 882 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 882, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 200, 881 Adsorbate Molecules, Total Energy: -829487.51950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 881, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 210, 884 Adsorbate Molecules, Total Energy: -834741.33418 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 220, 883 Adsorbate Molecules, Total Energy: -833804.14829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 883, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 230, 883 Adsorbate Molecules, Total Energy: -833792.32459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 883, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 240, 883 Adsorbate Molecules, Total Energy: -833975.25151 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 883, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 250, 884 Adsorbate Molecules, Total Energy: -835134.67121 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 260, 885 Adsorbate Molecules, Total Energy: -836459.14095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 885, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 270, 884 Adsorbate Molecules, Total Energy: -835050.27792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 280, 883 Adsorbate Molecules, Total Energy: -833800.02536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 883, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 290, 884 Adsorbate Molecules, Total Energy: -835083.31697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 300, 883 Adsorbate Molecules, Total Energy: -833732.36077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 883, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 310, 886 Adsorbate Molecules, Total Energy: -838544.61655 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 886, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 320, 886 Adsorbate Molecules, Total Energy: -838579.29075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 886, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 330, 885 Adsorbate Molecules, Total Energy: -836423.27847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 885, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 340, 884 Adsorbate Molecules, Total Energy: -834875.91183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 350, 884 Adsorbate Molecules, Total Energy: -834655.74501 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 360, 883 Adsorbate Molecules, Total Energy: -833056.34834 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 883, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 370, 884 Adsorbate Molecules, Total Energy: -834692.52409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 380, 886 Adsorbate Molecules, Total Energy: -837425.48582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 886, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 390, 887 Adsorbate Molecules, Total Energy: -839553.67011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 887, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 400, 888 Adsorbate Molecules, Total Energy: -840527.08352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 410, 888 Adsorbate Molecules, Total Energy: -840990.05319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 420, 888 Adsorbate Molecules, Total Energy: -842395.90908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 430, 889 Adsorbate Molecules, Total Energy: -843220.29089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 440, 890 Adsorbate Molecules, Total Energy: -844888.75580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 450, 890 Adsorbate Molecules, Total Energy: -844263.13953 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 460, 890 Adsorbate Molecules, Total Energy: -843642.13940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 470, 892 Adsorbate Molecules, Total Energy: -847019.11535 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 480, 893 Adsorbate Molecules, Total Energy: -848569.41120 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 490, 893 Adsorbate Molecules, Total Energy: -848782.04570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 500, 896 Adsorbate Molecules, Total Energy: -852938.30029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 510, 896 Adsorbate Molecules, Total Energy: -852885.82065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 520, 896 Adsorbate Molecules, Total Energy: -852899.10347 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 530, 897 Adsorbate Molecules, Total Energy: -853791.35119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 540, 897 Adsorbate Molecules, Total Energy: -853464.15857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 550, 898 Adsorbate Molecules, Total Energy: -854636.36728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 560, 897 Adsorbate Molecules, Total Energy: -853184.05272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 570, 898 Adsorbate Molecules, Total Energy: -854564.67064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 580, 898 Adsorbate Molecules, Total Energy: -854232.27663 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 590, 899 Adsorbate Molecules, Total Energy: -856570.60567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 899 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 899, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 600, 899 Adsorbate Molecules, Total Energy: -856504.17750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 899 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 899, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 610, 900 Adsorbate Molecules, Total Energy: -858513.57961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 620, 898 Adsorbate Molecules, Total Energy: -855651.23422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 630, 898 Adsorbate Molecules, Total Energy: -855514.22637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 640, 898 Adsorbate Molecules, Total Energy: -855656.78354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 650, 899 Adsorbate Molecules, Total Energy: -857040.77063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 899 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 899, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 660, 899 Adsorbate Molecules, Total Energy: -857060.42345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 899 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 899, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 670, 900 Adsorbate Molecules, Total Energy: -858781.53282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 680, 901 Adsorbate Molecules, Total Energy: -860697.36928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 690, 903 Adsorbate Molecules, Total Energy: -864210.25865 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 700, 904 Adsorbate Molecules, Total Energy: -864879.54375 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 710, 904 Adsorbate Molecules, Total Energy: -864979.87208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 720, 905 Adsorbate Molecules, Total Energy: -866960.30462 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 730, 904 Adsorbate Molecules, Total Energy: -865938.45603 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 740, 904 Adsorbate Molecules, Total Energy: -865666.81275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 750, 903 Adsorbate Molecules, Total Energy: -863972.37761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 760, 904 Adsorbate Molecules, Total Energy: -865087.84153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 770, 904 Adsorbate Molecules, Total Energy: -865679.28843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 780, 904 Adsorbate Molecules, Total Energy: -865623.21838 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 790, 903 Adsorbate Molecules, Total Energy: -862710.93377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 800, 903 Adsorbate Molecules, Total Energy: -862770.36461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 810, 903 Adsorbate Molecules, Total Energy: -862736.03712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 820, 903 Adsorbate Molecules, Total Energy: -862994.27130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 830, 903 Adsorbate Molecules, Total Energy: -862918.70044 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 840, 902 Adsorbate Molecules, Total Energy: -861532.10814 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 850, 901 Adsorbate Molecules, Total Energy: -859390.25411 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 860, 901 Adsorbate Molecules, Total Energy: -858812.55191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 870, 901 Adsorbate Molecules, Total Energy: -858797.98825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 880, 902 Adsorbate Molecules, Total Energy: -860419.35127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 890, 903 Adsorbate Molecules, Total Energy: -861564.52261 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 900, 903 Adsorbate Molecules, Total Energy: -862123.85445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 910, 903 Adsorbate Molecules, Total Energy: -862311.61214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 920, 903 Adsorbate Molecules, Total Energy: -861854.77757 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 930, 903 Adsorbate Molecules, Total Energy: -861495.50516 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 940, 903 Adsorbate 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Molecules, Total Energy: -868629.19103 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1250, 905 Adsorbate Molecules, Total Energy: -866382.13984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1260, 905 Adsorbate Molecules, Total Energy: -866255.63268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1270, 905 Adsorbate Molecules, Total Energy: -866238.28296 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1280, 905 Adsorbate Molecules, Total Energy: -866250.52020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1290, 905 Adsorbate Molecules, Total Energy: -866578.13550 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1300, 904 Adsorbate Molecules, Total Energy: -865994.83412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1310, 901 Adsorbate Molecules, Total Energy: -860351.49484 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1320, 899 Adsorbate Molecules, Total Energy: -859051.23577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 899 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 899, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1330, 897 Adsorbate Molecules, Total Energy: -856108.42913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1340, 894 Adsorbate Molecules, Total Energy: -851665.26318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1350, 895 Adsorbate Molecules, Total Energy: -853885.39759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1360, 895 Adsorbate Molecules, Total Energy: -853881.27073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1370, 895 Adsorbate Molecules, Total Energy: -853882.66835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1380, 895 Adsorbate Molecules, Total Energy: -853685.52932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1390, 896 Adsorbate Molecules, Total Energy: -854936.85828 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1400, 896 Adsorbate Molecules, Total Energy: -855225.41046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1410, 895 Adsorbate Molecules, Total Energy: -856065.78661 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1420, 893 Adsorbate Molecules, Total Energy: -852920.02444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1430, 894 Adsorbate Molecules, Total Energy: -855485.08712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1440, 894 Adsorbate Molecules, Total Energy: -855511.25415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1450, 895 Adsorbate Molecules, Total Energy: -856839.47917 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1460, 895 Adsorbate Molecules, Total Energy: -856824.89487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1470, 895 Adsorbate Molecules, Total Energy: -856686.51059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1480, 895 Adsorbate Molecules, Total Energy: -855958.29327 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1490, 895 Adsorbate Molecules, Total Energy: -855783.81956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1500, 895 Adsorbate Molecules, Total Energy: -855893.78347 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1510, 895 Adsorbate Molecules, Total Energy: -855893.78347 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1520, 893 Adsorbate Molecules, Total Energy: -852013.89096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1530, 893 Adsorbate Molecules, Total Energy: -851724.34085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1540, 893 Adsorbate Molecules, Total Energy: -851926.42605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1550, 893 Adsorbate Molecules, Total Energy: -852039.52304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1560, 895 Adsorbate Molecules, Total Energy: -855601.97433 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1570, 895 Adsorbate Molecules, Total Energy: -855491.21654 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1580, 895 Adsorbate Molecules, Total Energy: -855562.59443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1590, 894 Adsorbate Molecules, Total Energy: -854871.89300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1600, 895 Adsorbate Molecules, Total Energy: -855543.60735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1610, 897 Adsorbate Molecules, Total Energy: -858912.36087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1620, 897 Adsorbate Molecules, Total Energy: -858556.84613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1630, 897 Adsorbate Molecules, Total Energy: -858371.53222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1640, 898 Adsorbate Molecules, Total Energy: -861047.54302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1650, 897 Adsorbate Molecules, Total Energy: -862428.04918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1660, 897 Adsorbate Molecules, Total Energy: -862050.50329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1670, 897 Adsorbate Molecules, Total Energy: -862209.99980 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1680, 896 Adsorbate Molecules, Total Energy: -860957.49448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1690, 896 Adsorbate Molecules, Total Energy: -861348.54168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1700, 897 Adsorbate Molecules, Total Energy: -863464.33308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1710, 896 Adsorbate Molecules, Total Energy: -863739.15080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1720, 896 Adsorbate Molecules, Total Energy: -863645.74116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1730, 896 Adsorbate Molecules, Total Energy: -863661.28213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1740, 896 Adsorbate Molecules, Total Energy: -863741.99106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1750, 895 Adsorbate Molecules, Total Energy: -862248.32680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1760, 895 Adsorbate Molecules, Total Energy: -862290.16349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1770, 895 Adsorbate Molecules, Total Energy: -861998.01497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1780, 895 Adsorbate Molecules, Total Energy: -861007.36818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1790, 895 Adsorbate Molecules, Total Energy: -861281.98352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1800, 895 Adsorbate Molecules, Total Energy: -861288.48294 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1810, 896 Adsorbate Molecules, Total Energy: -862817.49945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1820, 896 Adsorbate Molecules, Total Energy: -862825.81990 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1830, 897 Adsorbate Molecules, Total Energy: -864445.30995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1840, 897 Adsorbate Molecules, Total Energy: -864405.33844 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1850, 896 Adsorbate Molecules, Total Energy: -863594.38650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1860, 896 Adsorbate Molecules, Total Energy: -863717.18609 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1870, 897 Adsorbate Molecules, Total Energy: -864067.50232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1880, 897 Adsorbate Molecules, Total Energy: -864012.73900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1890, 896 Adsorbate Molecules, Total Energy: -862874.37255 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1900, 896 Adsorbate Molecules, Total Energy: -862719.41286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1910, 895 Adsorbate Molecules, Total Energy: -861023.18082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1920, 895 Adsorbate Molecules, Total Energy: -860205.21300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1930, 895 Adsorbate Molecules, Total Energy: -860184.19736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1940, 895 Adsorbate Molecules, Total Energy: -860491.55455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1950, 895 Adsorbate Molecules, Total Energy: -859478.38630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1960, 896 Adsorbate Molecules, Total Energy: -862829.09662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1970, 896 Adsorbate Molecules, Total Energy: -863078.77092 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 896 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 896, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1980, 895 Adsorbate Molecules, Total Energy: -861198.04190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1990, 895 Adsorbate Molecules, Total Energy: -860613.66350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2000, 895 Adsorbate Molecules, Total Energy: -860403.18282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2010, 894 Adsorbate Molecules, Total Energy: -859133.24214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2020, 893 Adsorbate Molecules, Total Energy: -858306.54714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2030, 893 Adsorbate Molecules, Total Energy: -858581.13325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2040, 893 Adsorbate Molecules, Total Energy: -858548.42839 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2050, 892 Adsorbate Molecules, Total Energy: -857346.80186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2060, 892 Adsorbate Molecules, Total Energy: -857346.80186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2070, 892 Adsorbate Molecules, Total Energy: -857796.20712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2080, 892 Adsorbate Molecules, Total Energy: -857293.30564 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2090, 892 Adsorbate Molecules, Total Energy: -856866.12715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2100, 892 Adsorbate Molecules, Total Energy: -857062.74018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2110, 892 Adsorbate Molecules, Total Energy: -856784.04676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2120, 891 Adsorbate Molecules, Total Energy: -854342.43353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2130, 891 Adsorbate Molecules, Total Energy: -855572.05003 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2140, 892 Adsorbate Molecules, Total Energy: -858563.22459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2150, 892 Adsorbate Molecules, Total Energy: -859466.07758 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2160, 892 Adsorbate Molecules, Total Energy: -860261.99818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2170, 893 Adsorbate Molecules, Total Energy: -862041.99373 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2180, 893 Adsorbate Molecules, Total Energy: -862051.82410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2190, 894 Adsorbate Molecules, Total Energy: -863013.80290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2200, 894 Adsorbate 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Molecules, Total Energy: -862562.84663 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2780, 893 Adsorbate Molecules, Total Energy: -861071.71497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2790, 892 Adsorbate Molecules, Total Energy: -858990.18836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2800, 891 Adsorbate 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Molecules, Total Energy: -863512.63647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3080, 893 Adsorbate Molecules, Total Energy: -862559.94155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3090, 893 Adsorbate Molecules, Total Energy: -862443.08443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3100, 895 Adsorbate Molecules, Total Energy: -865397.12143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3110, 895 Adsorbate Molecules, Total Energy: -865226.34779 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 895 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 895, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3120, 892 Adsorbate Molecules, Total Energy: -861120.09057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3130, 891 Adsorbate Molecules, Total Energy: -859420.81525 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3140, 891 Adsorbate Molecules, Total Energy: -859529.09632 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3150, 889 Adsorbate Molecules, Total Energy: -855315.50029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3160, 889 Adsorbate Molecules, Total Energy: -855246.57817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3170, 888 Adsorbate Molecules, Total Energy: -853982.11879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3180, 888 Adsorbate Molecules, Total Energy: -853982.11879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3190, 888 Adsorbate Molecules, Total Energy: -853945.82871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3200, 888 Adsorbate Molecules, Total Energy: -853735.03117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3210, 889 Adsorbate Molecules, Total Energy: -854308.64388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3220, 889 Adsorbate Molecules, Total Energy: -854263.21806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3230, 889 Adsorbate Molecules, Total Energy: -854200.33091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3240, 890 Adsorbate Molecules, Total Energy: -855537.34056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3250, 890 Adsorbate Molecules, Total Energy: -855641.72902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3260, 889 Adsorbate Molecules, Total Energy: -853610.59790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3270, 888 Adsorbate Molecules, Total Energy: -852254.59311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3280, 887 Adsorbate Molecules, Total Energy: -851155.48149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 887, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3290, 888 Adsorbate Molecules, Total Energy: -852421.31531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3300, 886 Adsorbate Molecules, Total Energy: -848416.59740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 886, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3310, 888 Adsorbate Molecules, Total Energy: -853466.15349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3320, 888 Adsorbate Molecules, Total Energy: -853874.38705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3330, 889 Adsorbate Molecules, Total Energy: -854365.93210 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3340, 889 Adsorbate Molecules, Total Energy: -854309.19079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3350, 889 Adsorbate Molecules, Total Energy: -854202.59833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3360, 888 Adsorbate Molecules, Total Energy: -851587.78461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3370, 889 Adsorbate Molecules, Total Energy: -853207.27137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3380, 889 Adsorbate Molecules, Total Energy: -853249.39676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3390, 889 Adsorbate Molecules, Total Energy: -853256.01373 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3400, 889 Adsorbate Molecules, Total Energy: -852163.63895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3410, 889 Adsorbate Molecules, Total Energy: -852291.44377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3420, 887 Adsorbate Molecules, Total Energy: -849612.07837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 887, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3430, 887 Adsorbate 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Molecules, Total Energy: -848037.32278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 879, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4160, 878 Adsorbate Molecules, Total Energy: -845975.11287 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4170, 878 Adsorbate Molecules, Total Energy: -845995.91034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4180, 880 Adsorbate 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Molecules, Total Energy: -852349.55259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 877, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4490, 878 Adsorbate Molecules, Total Energy: -853603.66319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4500, 879 Adsorbate Molecules, Total Energy: -854299.82176 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 879, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4510, 878 Adsorbate Molecules, Total Energy: -852354.15325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4520, 877 Adsorbate Molecules, Total Energy: -850619.24022 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 877, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4530, 877 Adsorbate Molecules, Total Energy: -850595.09387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 877 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 877, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4540, 876 Adsorbate Molecules, Total Energy: -849756.83076 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 876, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4550, 876 Adsorbate Molecules, Total Energy: -849477.34530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 876, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4560, 875 Adsorbate Molecules, Total Energy: -847457.99508 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 875, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4570, 874 Adsorbate Molecules, Total Energy: -845934.61810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 874, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4580, 874 Adsorbate Molecules, Total Energy: -847286.80049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 874, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4590, 873 Adsorbate Molecules, Total Energy: -845780.60505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 873, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4600, 872 Adsorbate Molecules, Total Energy: -845170.17918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 872, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4610, 872 Adsorbate Molecules, Total Energy: -845048.30140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 872 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 872, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4620, 873 Adsorbate Molecules, Total Energy: -846192.86862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 873 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 873, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4630, 874 Adsorbate 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Molecules, Total Energy: -861057.81724 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5120, 876 Adsorbate Molecules, Total Energy: -858016.13285 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 876, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5130, 876 Adsorbate Molecules, Total Energy: -857557.68443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 876 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 876, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5140, 875 Adsorbate Molecules, Total Energy: -855924.33024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 875, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5150, 875 Adsorbate Molecules, Total Energy: -856018.86574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 875, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5160, 875 Adsorbate Molecules, Total Energy: -856045.38271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 875, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5170, 874 Adsorbate Molecules, Total Energy: -854565.35536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 874 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 874, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5180, 875 Adsorbate Molecules, Total Energy: -855339.08228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 875, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5190, 875 Adsorbate Molecules, Total Energy: -855132.71210 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 875 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 875, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5200, 876 Adsorbate 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Molecules, Total Energy: -859641.25975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5240, 878 Adsorbate Molecules, Total Energy: -860193.15114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5250, 879 Adsorbate Molecules, Total Energy: -861285.63120 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 879, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5260, 879 Adsorbate Molecules, Total Energy: -861166.79772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 879, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5270, 878 Adsorbate Molecules, Total Energy: -859547.44653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5280, 878 Adsorbate Molecules, Total Energy: -859547.44653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5290, 879 Adsorbate 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Molecules, Total Energy: -858697.29212 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5960, 878 Adsorbate Molecules, Total Energy: -859110.24869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5970, 878 Adsorbate Molecules, Total Energy: -858934.02166 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 878 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 878, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5980, 880 Adsorbate Molecules, Total Energy: -862348.74020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 880, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5990, 880 Adsorbate Molecules, Total Energy: -862455.25862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 880, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6000, 880 Adsorbate Molecules, Total Energy: -862381.28412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 880, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6010, 880 Adsorbate 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Molecules, Total Energy: -861865.88764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 879 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 879, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6050, 880 Adsorbate Molecules, Total Energy: -862531.79756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 880 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 880, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6060, 881 Adsorbate Molecules, Total Energy: -864395.65034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 881 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 881, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6070, 885 Adsorbate Molecules, Total Energy: -870248.25500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 885, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6080, 885 Adsorbate Molecules, Total Energy: -870178.17640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 885 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 885, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6090, 884 Adsorbate Molecules, Total Energy: -868731.80656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6100, 883 Adsorbate Molecules, Total Energy: -867297.62948 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 883 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 883, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6110, 884 Adsorbate Molecules, Total Energy: -868819.00563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6120, 884 Adsorbate Molecules, Total Energy: -868969.70711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 884 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 884, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6130, 885 Adsorbate 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Molecules, Total Energy: -873482.59924 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 887, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6170, 887 Adsorbate Molecules, Total Energy: -873013.93417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 887, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6180, 887 Adsorbate Molecules, Total Energy: -872926.82074 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 887, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6190, 888 Adsorbate Molecules, Total Energy: -875457.25728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 888 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 888, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6200, 886 Adsorbate Molecules, Total Energy: -873395.89905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 886 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 886, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6210, 887 Adsorbate Molecules, Total Energy: -874807.68978 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 887, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6220, 887 Adsorbate Molecules, Total Energy: -874631.38830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 887 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 887, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6230, 889 Adsorbate Molecules, Total Energy: -876874.68828 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6240, 890 Adsorbate Molecules, Total Energy: -878133.69943 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6250, 890 Adsorbate Molecules, Total Energy: -878190.56618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6260, 890 Adsorbate Molecules, Total Energy: -878254.09715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6270, 890 Adsorbate Molecules, Total Energy: -877967.56829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6280, 890 Adsorbate Molecules, Total Energy: -878030.36432 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6290, 889 Adsorbate Molecules, Total Energy: -877324.96454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6300, 889 Adsorbate Molecules, Total Energy: -877286.62777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6310, 889 Adsorbate Molecules, Total Energy: -877524.09589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6320, 889 Adsorbate Molecules, Total Energy: -877394.10432 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6330, 889 Adsorbate Molecules, Total Energy: -877182.93309 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6340, 889 Adsorbate Molecules, Total Energy: -877661.14398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6350, 889 Adsorbate Molecules, Total Energy: -877856.35423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 889 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 889, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6360, 891 Adsorbate Molecules, Total Energy: -881959.52214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6370, 890 Adsorbate Molecules, Total Energy: -880464.46552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 890 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 890, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6380, 891 Adsorbate Molecules, Total Energy: -882573.34216 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6390, 891 Adsorbate Molecules, Total Energy: -882651.47776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6400, 891 Adsorbate Molecules, Total Energy: -882245.62793 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6410, 892 Adsorbate Molecules, Total Energy: -883601.41326 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6420, 893 Adsorbate Molecules, Total Energy: -884950.89337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6430, 892 Adsorbate Molecules, Total Energy: -883119.58384 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6440, 893 Adsorbate Molecules, Total Energy: -884609.95169 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6450, 893 Adsorbate Molecules, Total Energy: -884510.76851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6460, 893 Adsorbate Molecules, Total Energy: -884206.25804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6470, 891 Adsorbate Molecules, Total Energy: -881361.30484 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6480, 892 Adsorbate Molecules, Total Energy: -883292.85360 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6490, 893 Adsorbate Molecules, Total Energy: -884589.94837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 893 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 893, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6500, 891 Adsorbate Molecules, Total Energy: -880745.18444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 891 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 891, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6510, 892 Adsorbate Molecules, Total Energy: -882995.41258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6520, 894 Adsorbate Molecules, Total Energy: -885288.09783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6530, 894 Adsorbate Molecules, Total Energy: -886635.22118 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6540, 894 Adsorbate Molecules, Total Energy: -885202.09714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 894 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 894, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6550, 894 Adsorbate 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Molecules, Total Energy: -901719.13258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7100, 902 Adsorbate Molecules, Total Energy: -901217.95762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7110, 902 Adsorbate Molecules, Total Energy: -901888.66124 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7120, 902 Adsorbate Molecules, Total Energy: -901953.49684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7130, 902 Adsorbate Molecules, Total Energy: -901925.75667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7140, 903 Adsorbate Molecules, Total Energy: -903596.35676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7150, 904 Adsorbate 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Molecules, Total Energy: -905312.75790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7190, 902 Adsorbate Molecules, Total Energy: -902553.42032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7200, 902 Adsorbate Molecules, Total Energy: -902789.91417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7210, 901 Adsorbate Molecules, Total Energy: -899683.14377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7220, 902 Adsorbate Molecules, Total Energy: -901103.35204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7230, 901 Adsorbate Molecules, Total Energy: -899848.64581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7240, 901 Adsorbate Molecules, Total Energy: -899848.64581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7250, 901 Adsorbate Molecules, Total Energy: -899523.45740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7260, 901 Adsorbate Molecules, Total Energy: -899546.97386 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7270, 901 Adsorbate Molecules, Total Energy: -899877.43230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7280, 901 Adsorbate Molecules, Total Energy: -899063.32586 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7290, 901 Adsorbate Molecules, Total Energy: -898874.95406 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7300, 900 Adsorbate Molecules, Total Energy: -897028.80384 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7310, 900 Adsorbate Molecules, Total Energy: -896966.60704 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7320, 900 Adsorbate Molecules, Total Energy: -896622.44175 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7330, 902 Adsorbate Molecules, Total Energy: -900420.07198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7340, 901 Adsorbate Molecules, Total Energy: -898168.37555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7350, 901 Adsorbate Molecules, Total Energy: -897947.27916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7360, 901 Adsorbate Molecules, Total Energy: -898100.90360 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7370, 901 Adsorbate Molecules, Total Energy: -898324.39898 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7380, 901 Adsorbate Molecules, Total Energy: -898399.46638 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7390, 900 Adsorbate Molecules, Total Energy: -896892.88020 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7400, 900 Adsorbate Molecules, Total Energy: -897268.90033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7410, 900 Adsorbate Molecules, Total Energy: -897428.20811 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7420, 902 Adsorbate Molecules, Total Energy: -901154.81182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7430, 900 Adsorbate Molecules, Total Energy: -897831.26772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7440, 897 Adsorbate Molecules, Total Energy: -892817.94873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7450, 897 Adsorbate Molecules, Total Energy: -893187.11945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 897 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 897, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7460, 898 Adsorbate Molecules, Total Energy: -895244.08447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7470, 898 Adsorbate Molecules, Total Energy: -895326.50242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7480, 898 Adsorbate Molecules, Total Energy: -895314.34342 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7490, 898 Adsorbate Molecules, Total Energy: -896138.05612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 898 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 898, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7500, 899 Adsorbate Molecules, Total Energy: -897760.49720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 899 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 899, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7510, 900 Adsorbate Molecules, Total Energy: -898646.19369 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7520, 900 Adsorbate Molecules, Total Energy: -899100.24352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7530, 901 Adsorbate Molecules, Total Energy: -899991.15552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7540, 901 Adsorbate Molecules, Total Energy: -900021.58312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7550, 900 Adsorbate Molecules, Total Energy: -898003.60347 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7560, 900 Adsorbate Molecules, Total Energy: -897723.46835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7570, 900 Adsorbate Molecules, Total Energy: -897557.71490 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7580, 902 Adsorbate Molecules, Total Energy: -901101.28342 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7590, 903 Adsorbate Molecules, Total Energy: -902592.07470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7600, 903 Adsorbate Molecules, Total Energy: -902971.55460 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7610, 901 Adsorbate Molecules, Total Energy: -899252.85186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7620, 901 Adsorbate Molecules, Total Energy: -899809.46812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7630, 900 Adsorbate Molecules, Total Energy: -897994.43185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7640, 900 Adsorbate Molecules, Total Energy: -898105.86088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7650, 901 Adsorbate Molecules, Total Energy: -900329.59149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7660, 902 Adsorbate Molecules, Total Energy: -901699.53011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7670, 903 Adsorbate Molecules, Total Energy: -902156.37188 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7680, 903 Adsorbate Molecules, Total Energy: -902351.40443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7690, 901 Adsorbate Molecules, Total Energy: -899465.75350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7700, 901 Adsorbate Molecules, Total Energy: -899104.32627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7710, 901 Adsorbate Molecules, Total Energy: -899344.99611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7720, 900 Adsorbate Molecules, Total Energy: -897872.15073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7730, 899 Adsorbate Molecules, Total Energy: -896477.52823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 899 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 899, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7740, 900 Adsorbate Molecules, Total Energy: -898188.90143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7750, 900 Adsorbate Molecules, Total Energy: -897966.93829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7760, 900 Adsorbate Molecules, Total Energy: -899133.36759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7770, 901 Adsorbate Molecules, Total Energy: -901362.10165 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7780, 902 Adsorbate Molecules, Total Energy: -903339.22606 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7790, 902 Adsorbate Molecules, Total Energy: -904342.26719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7800, 902 Adsorbate Molecules, Total Energy: -903879.82397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7810, 903 Adsorbate Molecules, Total Energy: -906382.19051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7820, 901 Adsorbate Molecules, Total Energy: -904274.33804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7830, 901 Adsorbate Molecules, Total Energy: -904379.97841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7840, 902 Adsorbate Molecules, Total Energy: -904652.92762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7850, 904 Adsorbate Molecules, Total Energy: -908180.24041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7860, 904 Adsorbate Molecules, Total Energy: -908189.76436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 7870, 905 Adsorbate 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Molecules, Total Energy: -908921.36005 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8090, 903 Adsorbate Molecules, Total Energy: -907793.79787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8100, 901 Adsorbate Molecules, Total Energy: -904935.70484 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8110, 901 Adsorbate Molecules, Total Energy: -904961.10422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8120, 901 Adsorbate Molecules, Total Energy: -904930.57113 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8130, 902 Adsorbate Molecules, Total Energy: -907054.74590 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8140, 902 Adsorbate Molecules, Total Energy: -906588.26396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8150, 901 Adsorbate Molecules, Total Energy: -905007.33084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8160, 901 Adsorbate Molecules, Total Energy: -905295.51869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8170, 901 Adsorbate Molecules, Total Energy: -905295.51869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 901 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 901, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8180, 902 Adsorbate Molecules, Total Energy: -908184.09403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8190, 903 Adsorbate Molecules, Total Energy: -910444.61451 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8200, 903 Adsorbate Molecules, Total Energy: -910821.25921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8210, 904 Adsorbate Molecules, Total Energy: -912028.65453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8220, 903 Adsorbate Molecules, Total Energy: -911283.36153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8230, 903 Adsorbate Molecules, Total Energy: -911721.88966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8240, 903 Adsorbate Molecules, Total Energy: -911678.83330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8250, 902 Adsorbate Molecules, Total Energy: -910246.91063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8260, 902 Adsorbate Molecules, Total Energy: -911322.91966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8270, 902 Adsorbate Molecules, Total Energy: -911676.27069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8280, 902 Adsorbate Molecules, Total Energy: -911710.00515 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8290, 902 Adsorbate Molecules, Total Energy: -912507.11226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8300, 903 Adsorbate Molecules, Total Energy: -913631.71945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8310, 903 Adsorbate Molecules, Total Energy: -913654.01275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8320, 903 Adsorbate Molecules, Total Energy: -913502.45850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8330, 904 Adsorbate Molecules, Total Energy: -915965.29766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8340, 903 Adsorbate Molecules, Total Energy: -915045.08546 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8350, 904 Adsorbate Molecules, Total Energy: -917083.66030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8360, 904 Adsorbate Molecules, Total Energy: -916817.46373 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8370, 905 Adsorbate Molecules, Total Energy: -918478.61383 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8380, 905 Adsorbate Molecules, Total Energy: -918328.06871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8390, 904 Adsorbate Molecules, Total Energy: -916686.06505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8400, 904 Adsorbate Molecules, Total Energy: -916399.22527 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8410, 906 Adsorbate Molecules, Total Energy: -918930.65398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8420, 905 Adsorbate Molecules, Total Energy: -916751.48786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8430, 905 Adsorbate Molecules, Total Energy: -916708.36239 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8440, 905 Adsorbate 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Molecules, Total Energy: -914861.08928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8480, 903 Adsorbate Molecules, Total Energy: -914929.74309 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8490, 902 Adsorbate Molecules, Total Energy: -913948.67833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8500, 905 Adsorbate 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Molecules, Total Energy: -912703.01269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8870, 902 Adsorbate Molecules, Total Energy: -912468.34159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8880, 902 Adsorbate Molecules, Total Energy: -912932.46202 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8890, 902 Adsorbate Molecules, Total Energy: -912851.12376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8900, 902 Adsorbate Molecules, Total Energy: -912841.15639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8910, 900 Adsorbate Molecules, Total Energy: -909146.04487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8920, 900 Adsorbate Molecules, Total Energy: -909250.23585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8930, 900 Adsorbate Molecules, Total Energy: -909213.24676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8940, 900 Adsorbate Molecules, Total Energy: -908517.13627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8950, 900 Adsorbate Molecules, Total Energy: -908506.31978 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8960, 900 Adsorbate Molecules, Total Energy: -908596.20596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8970, 900 Adsorbate Molecules, Total Energy: -908893.03301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 900 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 900, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8980, 902 Adsorbate Molecules, Total Energy: -912804.13095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 8990, 902 Adsorbate Molecules, Total Energy: -912698.47967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 902 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 902, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9000, 903 Adsorbate Molecules, Total Energy: -914288.34758 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 903 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 903, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9010, 904 Adsorbate Molecules, Total Energy: -915911.77928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9020, 904 Adsorbate Molecules, Total Energy: -916107.21675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9030, 905 Adsorbate Molecules, Total Energy: -916605.36321 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9040, 906 Adsorbate Molecules, Total Energy: -918355.50699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9050, 906 Adsorbate Molecules, Total Energy: -917223.65106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9060, 908 Adsorbate Molecules, Total Energy: -920313.14883 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 908 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 908, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9070, 909 Adsorbate Molecules, Total Energy: -921391.70995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 909 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 909, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9080, 908 Adsorbate Molecules, Total Energy: -920544.50230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 908 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 908, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9090, 908 Adsorbate Molecules, Total Energy: -919667.16555 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 908 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 908, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9100, 906 Adsorbate Molecules, Total Energy: -916335.13356 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9110, 906 Adsorbate Molecules, Total Energy: -917038.10173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9120, 907 Adsorbate Molecules, Total Energy: -918800.21074 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9130, 907 Adsorbate Molecules, Total Energy: -918501.61428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9140, 908 Adsorbate Molecules, Total Energy: -922088.29962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 908 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 908, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9150, 907 Adsorbate Molecules, Total Energy: -920257.67567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9160, 906 Adsorbate Molecules, Total Energy: -919002.76729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9170, 907 Adsorbate Molecules, Total Energy: -920370.29306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9180, 907 Adsorbate Molecules, Total Energy: -919740.13106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9190, 909 Adsorbate Molecules, Total Energy: -922536.30427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 909 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 909, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9200, 909 Adsorbate Molecules, Total Energy: -922392.31438 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 909 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 909, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9210, 909 Adsorbate Molecules, Total Energy: -923088.80719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 909 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 909, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9220, 909 Adsorbate Molecules, Total Energy: -923450.17071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 909 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 909, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9230, 909 Adsorbate Molecules, Total Energy: -923363.63178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 909 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 909, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9240, 908 Adsorbate Molecules, Total Energy: -922061.33806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 908 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 908, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9250, 908 Adsorbate Molecules, Total Energy: -921332.27015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 908 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 908, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9260, 909 Adsorbate Molecules, Total Energy: -923523.76257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 909 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 909, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9270, 911 Adsorbate Molecules, Total Energy: -927947.01566 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 911 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 911, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9280, 913 Adsorbate Molecules, Total Energy: -931051.07552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 913 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 913, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9290, 913 Adsorbate Molecules, Total Energy: -931051.07552 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 913 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 913, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9300, 914 Adsorbate Molecules, Total Energy: -932669.80905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 914 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 914, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9310, 914 Adsorbate Molecules, Total Energy: -932696.06449 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 914 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 914, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9320, 914 Adsorbate Molecules, Total Energy: -932848.55058 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 914 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 914, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9330, 913 Adsorbate Molecules, Total Energy: -932322.56675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 913 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 913, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9340, 913 Adsorbate Molecules, Total Energy: -932676.06240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 913 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 913, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9350, 913 Adsorbate Molecules, Total Energy: -932438.60291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 913 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 913, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9360, 912 Adsorbate Molecules, Total Energy: -930612.61877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 912 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 912, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9370, 912 Adsorbate Molecules, Total Energy: -930686.55588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 912 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 912, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9380, 912 Adsorbate Molecules, Total Energy: -930635.91222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 912 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 912, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9390, 912 Adsorbate Molecules, Total Energy: -931505.39199 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 912 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 912, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9400, 911 Adsorbate Molecules, Total Energy: -929925.38502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 911 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 911, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9410, 911 Adsorbate Molecules, Total Energy: -929986.15929 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 911 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 911, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9420, 911 Adsorbate Molecules, Total Energy: -930190.68479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 911 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 911, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9430, 911 Adsorbate Molecules, Total Energy: -930001.61806 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 911 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 911, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9440, 909 Adsorbate Molecules, Total Energy: -926829.77965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 909 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 909, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9450, 908 Adsorbate Molecules, Total Energy: -925466.13244 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 908 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 908, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9460, 907 Adsorbate Molecules, Total Energy: -924254.75763 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9470, 907 Adsorbate Molecules, Total Energy: -924254.75763 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9480, 907 Adsorbate Molecules, Total Energy: -924247.53185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9490, 907 Adsorbate Molecules, Total Energy: -924759.49807 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9500, 908 Adsorbate Molecules, Total Energy: -926360.09975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 908 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 908, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9510, 906 Adsorbate Molecules, Total Energy: -922718.06988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9520, 905 Adsorbate Molecules, Total Energy: -920676.60036 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9530, 905 Adsorbate Molecules, Total Energy: -920712.70526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9540, 906 Adsorbate Molecules, Total Energy: -922049.27487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9550, 907 Adsorbate Molecules, Total Energy: -923462.85863 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9560, 907 Adsorbate Molecules, Total Energy: -923169.30689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9570, 906 Adsorbate Molecules, Total Energy: -921514.02792 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9580, 907 Adsorbate Molecules, Total Energy: -922184.51799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9590, 907 Adsorbate Molecules, Total Energy: -922507.79479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9600, 907 Adsorbate Molecules, Total Energy: -922501.62496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9610, 907 Adsorbate Molecules, Total Energy: -922495.50923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9620, 907 Adsorbate Molecules, Total Energy: -922375.40280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9630, 907 Adsorbate Molecules, Total Energy: -922345.96241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 907 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 907, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9640, 906 Adsorbate Molecules, Total Energy: -920736.64808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9650, 904 Adsorbate Molecules, Total Energy: -917909.51822 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 904 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 904, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9660, 905 Adsorbate Molecules, Total Energy: -919517.04329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9670, 906 Adsorbate Molecules, Total Energy: -920749.20689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 906 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 906, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9680, 905 Adsorbate Molecules, Total Energy: -919561.82624 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9690, 905 Adsorbate Molecules, Total Energy: -919772.98094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 905 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 905, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9700, 904 Adsorbate 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892 Adsorbate Molecules, Total Energy: -910482.66206 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16030, 892 Adsorbate Molecules, Total Energy: -909763.11312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 16040, 892 Adsorbate Molecules, Total Energy: -910264.49310 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 892 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 892, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 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], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 925, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19780, 924 Adsorbate Molecules, Total Energy: -954929.53853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 924 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 924, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19790, 925 Adsorbate Molecules, Total Energy: -956450.46007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 925 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 925, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19800, 924 Adsorbate Molecules, Total Energy: -955191.47488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 924 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 924, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19810, 923 Adsorbate Molecules, Total Energy: -953305.67221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 923 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 923, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19820, 923 Adsorbate Molecules, Total Energy: -952251.19730 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 923 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 923, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19830, 924 Adsorbate Molecules, Total Energy: -953278.71668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 924 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 924, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19840, 924 Adsorbate Molecules, Total Energy: -953549.19250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 924 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 924, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19850, 924 Adsorbate Molecules, Total Energy: -953560.76869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 924 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 924, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19860, 923 Adsorbate Molecules, Total Energy: -952529.69908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 923 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 923, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19870, 922 Adsorbate Molecules, Total Energy: -951138.87263 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 922 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 922, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19880, 922 Adsorbate Molecules, Total Energy: -951082.97023 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 922 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 922, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19890, 920 Adsorbate Molecules, Total Energy: -948038.47567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 920 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 920, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19900, 919 Adsorbate Molecules, Total Energy: -947182.28581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 919 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 919, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19910, 920 Adsorbate Molecules, Total Energy: -948494.95323 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 920 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 920, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19920, 921 Adsorbate Molecules, Total Energy: -950156.33786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 921 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 921, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19930, 921 Adsorbate Molecules, Total Energy: -949823.38768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 921 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 921, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19940, 920 Adsorbate Molecules, Total Energy: -947908.81126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 920 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 920, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19950, 920 Adsorbate Molecules, Total Energy: -947524.98424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 920 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 920, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19960, 920 Adsorbate Molecules, Total Energy: -948137.80031 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 920 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 920, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19970, 920 Adsorbate Molecules, Total Energy: -948151.04786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 920 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 920, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19980, 921 Adsorbate Molecules, Total Energy: -949609.10249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 921 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 921, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19990, 921 Adsorbate Molecules, Total Energy: -949592.60257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 921 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 921, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 9512 +Translation Accepted: 3140 +Max Translation: 0.3716603394, 0.3716603394, 0.3716603394 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 9807 +Rotation Accepted: 4913 +Max Rotation: 0.2735169343, 0.2735169343, 0.2735169343 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 9637 +Reinsertion Accepted: 1236 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) ========= +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 4000, Average: 108.91138 +BLOCK [1], Blocksize: 4000, Average: 28.96383 +BLOCK [2], Blocksize: 4000, Average: 376.26839 +BLOCK [3], Blocksize: 4000, Average: 64.24457 +BLOCK [4], Blocksize: 4000, Average: 52.67450 +Overall: Average: 126.21253, ErrorBar: 255.39372 +----------------------------- +============================================================== +=================== BLOCK AVERAGES (LOADING: # MOLECULES)============= +COMPONENT [0] (Empty-Box.cif) +BLOCK [0], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +Overall: Average: 1.00000, ErrorBar: 0.00000 +---------------------------------------------------------- +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 4000, Average: 892.60325, ErrorBar: 14.89776 +BLOCK [1], Blocksize: 4000, Average: 887.63750, ErrorBar: 23.59064 +BLOCK [2], Blocksize: 4000, Average: 902.87100, ErrorBar: 8.37756 +BLOCK [3], Blocksize: 4000, Average: 895.84425, ErrorBar: 18.15406 +BLOCK [4], Blocksize: 4000, Average: 905.23925, ErrorBar: 19.70995 +Overall: Average: 896.83905, ErrorBar: 12.97838 +---------------------------------------------------------- +====================================================================== +=====================BLOCK AVERAGES (LOADING: mg/g)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 4000, Average: -nan, ErrorBar: -nan +BLOCK [1], Blocksize: 4000, Average: -nan, ErrorBar: -nan +BLOCK [2], Blocksize: 4000, Average: -nan, ErrorBar: -nan +BLOCK [3], Blocksize: 4000, Average: -nan, ErrorBar: -nan +BLOCK [4], Blocksize: 4000, Average: -nan, ErrorBar: -nan +Overall: Average: -nan, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 4000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: mol/kg)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 4000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 4000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: g/L)============= +COMPONENT [1] (CO2) +Total Unit Cells 59319 +BLOCK [0], Blocksize: 4000, Average: 778.14403, ErrorBar: 18.69074 +BLOCK [1], Blocksize: 4000, Average: 794.95868, ErrorBar: 23.16232 +BLOCK [2], Blocksize: 4000, Average: 812.71315, ErrorBar: 8.65810 +BLOCK [3], Blocksize: 4000, Average: 810.00241, ErrorBar: 18.88611 +BLOCK [4], Blocksize: 4000, Average: 819.06302, ErrorBar: 18.04061 +Overall: Average: 802.97626, ErrorBar: 29.44661 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (VOLUME Å^3)================ +BLOCK [0], Blocksize: 4000, Average: 83817.75707, ErrorBar: 2011.90490 +BLOCK [1], Blocksize: 4000, Average: 81581.22444, ErrorBar: 431.62039 +BLOCK [2], Blocksize: 4000, Average: 81167.12993, ErrorBar: 208.92626 +BLOCK [3], Blocksize: 4000, Average: 80806.67861, ErrorBar: 675.55528 +BLOCK [4], Blocksize: 4000, Average: 80748.96204, ErrorBar: 202.98062 +Overall: Average: 81624.35042, ErrorBar: 2272.76662 +---------------------------------------------------------- +============================================================== +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 1899 +GIBBS VOLUME MOVE ACCEPTED: 58 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 19631 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 4525 +====================================================================== +=============================== +== PRODUCTION PHASE ENDS == +=============================== +Work took 39.239159 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -701884.88816; Real: -230275.72612 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -701884.88816, Real: -230275.72612 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 8089.87456, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 11108297.81073 (13360219.53865 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 11093758.61679 (13342732.89702 kJ/mol) +HostEwald took 0.07544 sec +Ewald Summation (total energy) on the CPU took 0.07544 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 4851, GPU WV: 4851 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: -3.05315 -4.62336, GPU: -3.05315 -4.62336 +Wave Vector 8, CPU: -10.75558 -5.88385, GPU: -10.75558 -5.88385 +Wave Vector 9, CPU: -1.66636 13.47464, GPU: -1.66636 13.47464 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00136 secs +Ewald Summation (total energy) on the GPU took 0.00079 secs +Total GPU Energy: +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +Random Numbers Regenerated 4 times, offset: 184357, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 805510.61821 (968807.18210 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -110548.90132 (-132959.84826 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -4865.40857 (-5851.74504 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -9675.02135 (-11636.38313 [K]) +Total Energy: 680421.28697 (818359.20567 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 805510.61821 (968807.18210 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -110548.90132 (-132959.84826 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -4865.40857 (-5851.74504 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -9675.02135 (-11636.38313 [K]) +Total Energy: 680421.28697 (818359.20567 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 805510.61821 (968807.18210 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -110548.90132 (-132959.84826 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -4865.40857 (-5851.74504 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -9675.02135 (-11636.38313 [K]) +Total Energy: 680421.28697 (818359.20567 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -701884.88816 (-844174.00006 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -230275.72612 (-276958.20798 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -6449.31938 (-7756.75303 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -8267.33366 (-9943.32297 [K]) +Total Energy: -946877.26732 (-1138832.28404 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -1507395.50637 (-1812981.18216 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -119726.82480 (-143998.35972 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -1583.91081 (-1905.00799 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 1407.68769 (1693.06017 [K]) +Total Energy: -1627298.55429 (-1957191.48970 [K]) +======================================================================== + *** CHECK DELTA_E (RUNNING FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -1507395.50637 (-1812981.18216 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -119726.82480 (-143998.35972 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -1583.91081 (-1905.00799 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 1407.68769 (1693.06017 [K]) +Total Energy: -1627298.55429 (-1957191.48970 [K]) +======================================================================== + *** ENERGY DRIFT (CPU FINAL - RUNNING FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** GPU DRIFT (GPU FINAL - CPU FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -0.00000 (-0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -0.00000 (-0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -1473159.80748 (-1771805.07570 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -106228.29577 (-127763.35104 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 1880.67577 (2261.93442 [K]) +Total Energy: -1577507.42748 (-1897306.49232 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 42745.72247 (51411.31848 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 13667.87049 (16438.67975 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 379.09064 (455.94152 [K]) +Total Energy: 56792.68359 (68305.93975 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Summary for simulation 0 +PseudoAtom Type: C_co2[0], #: 919 +PseudoAtom Type: O_co2[1], #: 1838 diff --git a/Examples/SaveOutputToFile/Gibbs/Output/System_1_Empty-Box.cif_71_71_71_240.000000_10.000000.data b/Examples/SaveOutputToFile/Gibbs/Output/System_1_Empty-Box.cif_71_71_71_240.000000_10.000000.data new file mode 100644 index 0000000..14b0367 --- /dev/null +++ b/Examples/SaveOutputToFile/Gibbs/Output/System_1_Empty-Box.cif_71_71_71_240.000000_10.000000.data @@ -0,0 +1,12828 @@ +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001, vdw_real size: 16001, fourier_size: 0 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00000 +Box Volume: 357911.00000 +Box Beta: 0.00501 +Box Temperature: 240.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 0.00000, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 0.00000, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.00035 sec +Ewald Summation (total energy) on the CPU took 0.00035 secs +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -12071.55453 (-14518.75179 kJ/mol) +Component 1, Atom Self Exclusion Energy: 12087.37520 (14537.77969 kJ/mol) +DEBUG: comp: 1, IntraE: -12071.55453, SelfE: 12087.37520 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 204 204 204 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 18513, GPU WV: 18513 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00000 secs +Ewald Summation (total energy) on the GPU took 0.00000 secs +Total GPU Energy: +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 151 full molecule +Creating 0 Molecule for Component 1; There are 0 Molecules of that component in the System +Delta E in creating molecules: +Creating 1 Molecule for Component 1; There are 1 Molecules of that component in the System +Delta E in creating molecules: +Creating 2 Molecule for Component 1; There are 2 Molecules of that component in the System +Delta E in creating molecules: +Creating 3 Molecule for Component 1; There are 3 Molecules of that component in the System +Delta E in creating molecules: +Creating 4 Molecule for Component 1; There are 4 Molecules of that component in the System +Delta E in creating molecules: +Creating 5 Molecule for Component 1; There are 5 Molecules of that component in the System +Delta E in creating molecules: +Creating 6 Molecule for Component 1; There are 6 Molecules of that component in the System +Delta E in creating molecules: +Creating 7 Molecule for Component 1; There are 7 Molecules of that component in the System +Delta E in creating molecules: +Creating 8 Molecule for Component 1; There are 8 Molecules of that component in the System +Delta E in creating molecules: +Creating 9 Molecule for Component 1; There are 9 Molecules of that component in the System +Delta E in creating molecules: +Creating 10 Molecule for Component 1; There are 10 Molecules of that component in the System +Delta E in creating molecules: +Creating 11 Molecule for Component 1; There are 11 Molecules of that component in the System +Delta E in creating molecules: +Creating 12 Molecule for Component 1; There are 12 Molecules of that component in the System +Delta E in creating molecules: +Creating 13 Molecule for Component 1; There are 13 Molecules of that component in the System +Delta E in creating molecules: +Creating 14 Molecule for Component 1; There are 14 Molecules of that component in the System +Delta E in creating molecules: +Creating 15 Molecule for Component 1; There are 15 Molecules of that component in the System +Delta E in creating molecules: +Creating 16 Molecule for Component 1; There are 16 Molecules of that component in the System +Delta E in creating molecules: +Creating 17 Molecule for Component 1; There are 17 Molecules of that component in the System +Delta E in creating molecules: +Creating 18 Molecule for Component 1; There are 18 Molecules of that component in the System +Delta E in creating molecules: +Creating 19 Molecule for Component 1; There are 19 Molecules of that component in the System +Delta E in creating molecules: +Creating 20 Molecule for Component 1; There are 20 Molecules of that component in the System +Delta E in creating molecules: +Creating 21 Molecule for Component 1; There are 21 Molecules of that component in the System +Delta E in creating molecules: +Creating 22 Molecule for Component 1; There are 22 Molecules of that component in the System +Delta E in creating molecules: +Creating 23 Molecule for Component 1; There are 23 Molecules of that component in the System +Delta E in creating molecules: +Creating 24 Molecule for Component 1; There are 24 Molecules of that component in the System +Delta E in creating molecules: +Creating 25 Molecule for Component 1; There are 25 Molecules of that component in the System +Delta E in creating molecules: +Creating 26 Molecule for Component 1; There are 26 Molecules of that component in the System +Delta E in creating molecules: +Creating 27 Molecule for Component 1; There are 27 Molecules of that component in the System +Delta E in creating molecules: +Creating 28 Molecule for Component 1; There are 28 Molecules of that component in the System +Delta E in creating molecules: +Creating 29 Molecule for Component 1; There are 29 Molecules of that component in the System +Delta E in creating molecules: +Creating 30 Molecule for Component 1; There are 30 Molecules of that component in the System +Delta E in creating molecules: +Creating 31 Molecule for Component 1; There are 31 Molecules of that component in the System +Delta E in creating molecules: +Creating 32 Molecule for Component 1; There are 32 Molecules of that component in the System +Delta E in creating molecules: +Creating 33 Molecule for Component 1; There are 33 Molecules of that component in the System +Delta E in creating molecules: +Creating 34 Molecule for Component 1; There are 34 Molecules of that component in the System +Delta E in creating molecules: +Creating 35 Molecule for Component 1; There are 35 Molecules of that component in the System +Delta E in creating molecules: +Creating 36 Molecule for Component 1; There are 36 Molecules of that component in the System +Delta E in creating molecules: +Creating 37 Molecule for Component 1; There are 37 Molecules of that component in the System +Delta E in creating molecules: +Creating 38 Molecule for Component 1; There are 38 Molecules of that component in the System +Delta E in creating molecules: +Creating 39 Molecule for Component 1; There are 39 Molecules of that component in the System +Delta E in creating molecules: +Creating 40 Molecule for Component 1; There are 40 Molecules of that component in the System +Delta E in creating molecules: +Creating 41 Molecule for Component 1; There are 41 Molecules of that component in the System +Delta E in creating molecules: +Creating 42 Molecule for Component 1; There are 42 Molecules of that component in the System +Delta E in creating molecules: +Creating 43 Molecule for Component 1; There are 43 Molecules of that component in the System +Delta E in creating molecules: +Creating 44 Molecule for Component 1; There are 44 Molecules of that component in the System +Delta E in creating molecules: +Creating 45 Molecule for Component 1; There are 45 Molecules of that component in the System +Delta E in creating molecules: +Creating 46 Molecule for Component 1; There are 46 Molecules of that component in the System +Delta E in creating molecules: +Creating 47 Molecule for Component 1; There are 47 Molecules of that component in the System +Delta E in creating molecules: +Creating 48 Molecule for Component 1; There are 48 Molecules of that component in the System +Delta E in creating molecules: +Creating 49 Molecule for Component 1; There are 49 Molecules of that component in the System +Delta E in creating molecules: +Creating 50 Molecule for Component 1; There are 50 Molecules of that component in the System +Delta E in creating molecules: +Creating 51 Molecule for Component 1; There are 51 Molecules of that component in the System +Delta E in creating molecules: +Creating 52 Molecule for Component 1; There are 52 Molecules of that component in the System +Delta E in creating molecules: +Creating 53 Molecule for Component 1; There are 53 Molecules of that component in the System +Delta E in creating molecules: +Creating 54 Molecule for Component 1; There are 54 Molecules of that component in the System +Delta E in creating molecules: +Creating 55 Molecule for Component 1; There are 55 Molecules of that component in the System +Delta E in creating molecules: +Creating 56 Molecule for Component 1; There are 56 Molecules of that component in the System +Delta E in creating molecules: +Creating 57 Molecule for Component 1; There are 57 Molecules of that component in the System +Delta E in creating molecules: +Creating 58 Molecule for Component 1; There are 58 Molecules of that component in the System +Delta E in creating molecules: +Creating 59 Molecule for Component 1; There are 59 Molecules of that component in the System +Delta E in creating molecules: +Creating 60 Molecule for Component 1; There are 60 Molecules of that component in the System +Delta E in creating molecules: +Creating 61 Molecule for Component 1; There are 61 Molecules of that component in the System +Delta E in creating molecules: +Creating 62 Molecule for Component 1; There are 62 Molecules of that component in the System +Delta E in creating molecules: +Creating 63 Molecule for Component 1; There are 63 Molecules of that component in the System +Delta E in creating molecules: +Creating 64 Molecule for Component 1; There are 64 Molecules of that component in the System +Delta E in creating molecules: +Creating 65 Molecule for Component 1; There are 65 Molecules of that component in the System +Delta E in creating molecules: +Creating 66 Molecule for Component 1; There are 66 Molecules of that component in the System +Delta E in creating molecules: +Creating 67 Molecule for Component 1; There are 67 Molecules of that component in the System +Delta E in creating molecules: +Creating 68 Molecule for Component 1; There are 68 Molecules of that component in the System +Delta E in creating molecules: +Creating 69 Molecule for Component 1; There are 69 Molecules of that component in the System +Delta E in creating molecules: +Creating 70 Molecule for Component 1; There are 70 Molecules of that component in the System +Delta E in creating molecules: +Creating 71 Molecule for Component 1; There are 71 Molecules of that component in the System +Delta E in creating molecules: +Creating 72 Molecule for Component 1; There are 72 Molecules of that component in the System +Delta E in creating molecules: +Creating 73 Molecule for Component 1; There are 73 Molecules of that component in the System +Delta E in creating molecules: +Creating 74 Molecule for Component 1; There are 74 Molecules of that component in the System +Delta E in creating molecules: +Creating 75 Molecule for Component 1; There are 75 Molecules of that component in the System +Delta E in creating molecules: +Creating 76 Molecule for Component 1; There are 76 Molecules of that component in the System +Delta E in creating molecules: +Creating 77 Molecule for Component 1; There are 77 Molecules of that component in the System +Delta E in creating molecules: +Creating 78 Molecule for Component 1; There are 78 Molecules of that component in the System +Delta E in creating molecules: +Creating 79 Molecule for Component 1; There are 79 Molecules of that component in the System +Delta E in creating molecules: +Creating 80 Molecule for Component 1; There are 80 Molecules of that component in the System +Delta E in creating molecules: +Creating 81 Molecule for Component 1; There are 81 Molecules of that component in the System +Delta E in creating molecules: +Creating 82 Molecule for Component 1; There are 82 Molecules of that component in the System +Delta E in creating molecules: +Creating 83 Molecule for Component 1; There are 83 Molecules of that component in the System +Delta E in creating molecules: +Creating 84 Molecule for Component 1; There are 84 Molecules of that component in the System +Delta E in creating molecules: +Creating 85 Molecule for Component 1; There are 85 Molecules of that component in the System +Delta E in creating molecules: +Creating 86 Molecule for Component 1; There are 86 Molecules of that component in the System +Delta E in creating molecules: +Creating 87 Molecule for Component 1; There are 87 Molecules of that component in the System +Delta E in creating molecules: +Creating 88 Molecule for Component 1; There are 88 Molecules of that component in the System +Delta E in creating molecules: +Creating 89 Molecule for Component 1; There are 89 Molecules of that component in the System +Delta E in creating molecules: +Creating 90 Molecule for Component 1; There are 90 Molecules of that component in the System +Delta E in creating molecules: +Creating 91 Molecule for Component 1; There are 91 Molecules of that component in the System +Delta E in creating molecules: +Creating 92 Molecule for Component 1; There are 92 Molecules of that component in the System +Delta E in creating molecules: +Creating 93 Molecule for Component 1; There are 93 Molecules of that component in the System +Delta E in creating molecules: +Creating 94 Molecule for Component 1; There are 94 Molecules of that component in the System +Delta E in creating molecules: +Creating 95 Molecule for Component 1; There are 95 Molecules of that component in the System +Delta E in creating molecules: +Creating 96 Molecule for Component 1; There are 96 Molecules of that component in the System +Delta E in creating molecules: +Creating 97 Molecule for Component 1; There are 97 Molecules of that component in the System +Delta E in creating molecules: +Creating 98 Molecule for Component 1; There are 98 Molecules of that component in the System +Delta E in creating molecules: +Creating 99 Molecule for Component 1; There are 99 Molecules of that component in the System +Delta E in creating molecules: +Creating 100 Molecule for Component 1; There are 100 Molecules of that component in the System +Delta E in creating molecules: +Creating 101 Molecule for Component 1; There are 101 Molecules of that component in the System +Delta E in creating molecules: +Creating 102 Molecule for Component 1; There are 102 Molecules of that component in the System +Delta E in creating molecules: +Creating 103 Molecule for Component 1; There are 103 Molecules of that component in the System +Delta E in creating molecules: +Creating 104 Molecule for Component 1; There are 104 Molecules of that component in the System +Delta E in creating molecules: +Creating 105 Molecule for Component 1; There are 105 Molecules of that component in the System +Delta E in creating molecules: +Creating 106 Molecule for Component 1; There are 106 Molecules of that component in the System +Delta E in creating molecules: +Creating 107 Molecule for Component 1; There are 107 Molecules of that component in the System +Delta E in creating molecules: +Creating 108 Molecule for Component 1; There are 108 Molecules of that component in the System +Delta E in creating molecules: +Creating 109 Molecule for Component 1; There are 109 Molecules of that component in the System +Delta E in creating molecules: +Creating 110 Molecule for Component 1; There are 110 Molecules of that component in the System +Delta E in creating molecules: +Creating 111 Molecule for Component 1; There are 111 Molecules of that component in the System +Delta E in creating molecules: +Creating 112 Molecule for Component 1; There are 112 Molecules of that component in the System +Delta E in creating molecules: +Creating 113 Molecule for Component 1; There are 113 Molecules of that component in the System +Delta E in creating molecules: +Creating 114 Molecule for Component 1; There are 114 Molecules of that component in the System +Delta E in creating molecules: +Creating 115 Molecule for Component 1; There are 115 Molecules of that component in the System +Delta E in creating molecules: +Creating 116 Molecule for Component 1; There are 116 Molecules of that component in the System +Delta E in creating molecules: +Creating 117 Molecule for Component 1; There are 117 Molecules of that component in the System +Delta E in creating molecules: +Creating 118 Molecule for Component 1; There are 118 Molecules of that component in the System +Delta E in creating molecules: +Creating 119 Molecule for Component 1; There are 119 Molecules of that component in the System +Delta E in creating molecules: +Creating 120 Molecule for Component 1; There are 120 Molecules of that component in the System +Delta E in creating molecules: +Creating 121 Molecule for Component 1; There are 121 Molecules of that component in the System +Delta E in creating molecules: +Creating 122 Molecule for Component 1; There are 122 Molecules of that component in the System +Delta E in creating molecules: +Creating 123 Molecule for Component 1; There are 123 Molecules of that component in the System +Delta E in creating molecules: +Creating 124 Molecule for Component 1; There are 124 Molecules of that component in the System +Delta E in creating molecules: +Creating 125 Molecule for Component 1; There are 125 Molecules of that component in the System +Delta E in creating molecules: +Creating 126 Molecule for Component 1; There are 126 Molecules of that component in the System +Delta E in creating molecules: +Creating 127 Molecule for Component 1; There are 127 Molecules of that component in the System +Delta E in creating molecules: +Creating 128 Molecule for Component 1; There are 128 Molecules of that component in the System +Delta E in creating molecules: +Creating 129 Molecule for Component 1; There are 129 Molecules of that component in the System +Delta E in creating molecules: +Creating 130 Molecule for Component 1; There are 130 Molecules of that component in the System +Delta E in creating molecules: +Creating 131 Molecule for Component 1; There are 131 Molecules of that component in the System +Delta E in creating molecules: +Creating 132 Molecule for Component 1; There are 132 Molecules of that component in the System +Delta E in creating molecules: +Creating 133 Molecule for Component 1; There are 133 Molecules of that component in the System +Delta E in creating molecules: +Creating 134 Molecule for Component 1; There are 134 Molecules of that component in the System +Delta E in creating molecules: +Creating 135 Molecule for Component 1; There are 135 Molecules of that component in the System +Delta E in creating molecules: +Creating 136 Molecule for Component 1; There are 136 Molecules of that component in the System +Delta E in creating molecules: +Creating 137 Molecule for Component 1; There are 137 Molecules of that component in the System +Delta E in creating molecules: +Creating 138 Molecule for Component 1; There are 138 Molecules of that component in the System +Delta E in creating molecules: +Creating 139 Molecule for Component 1; There are 139 Molecules of that component in the System +Delta E in creating molecules: +Creating 140 Molecule for Component 1; There are 140 Molecules of that component in the System +Delta E in creating molecules: +Creating 141 Molecule for Component 1; There are 141 Molecules of that component in the System +Delta E in creating molecules: +Creating 142 Molecule for Component 1; There are 142 Molecules of that component in the System +Delta E in creating molecules: +Creating 143 Molecule for Component 1; There are 143 Molecules of that component in the System +Delta E in creating molecules: +Creating 144 Molecule for Component 1; There are 144 Molecules of that component in the System +Delta E in creating molecules: +Creating 145 Molecule for Component 1; There are 145 Molecules of that component in the System +Delta E in creating molecules: +Creating 146 Molecule for Component 1; There are 146 Molecules of that component in the System +Delta E in creating molecules: +Creating 147 Molecule for Component 1; There are 147 Molecules of that component in the System +Delta E in creating molecules: +Creating 148 Molecule for Component 1; There are 148 Molecules of that component in the System +Delta E in creating molecules: +Creating 149 Molecule for Component 1; There are 149 Molecules of that component in the System +Delta E in creating molecules: +Creating 150 Molecule for Component 1; There are 150 Molecules of that component in the System +Delta E in creating molecules: +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -5335.94531; Real: -1194.44778 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -5335.94531, Real: -1194.44778 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 2538.97711, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 1825193.65552 (2195204.73377 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 1822804.73464 (2192331.52062 kJ/mol) +HostEwald took 0.04837 sec +Ewald Summation (total energy) on the CPU took 0.04837 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 18513, GPU WV: 18513 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00041 secs +Ewald Summation (total energy) on the GPU took 0.00025 secs +Total GPU Energy: +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +================================== +== RUNNING INITIALIZATION PHASE == +================================== +Box 1, Volume: 357911.00000 +Total Volume: 417230.00000 +INITIALIZATION Cycle: 0, 151 Adsorbate Molecules, Total Energy: -6482.73810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 10, 151 Adsorbate Molecules, Total Energy: -6396.64869 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 151 Molecules || +INITIALIZATION Cycle: 20, 152 Adsorbate Molecules, Total Energy: -6759.16442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 30, 152 Adsorbate Molecules, Total Energy: -6672.25200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 40, 152 Adsorbate Molecules, Total Energy: -6578.02959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 152 Molecules || +INITIALIZATION Cycle: 50, 155 Adsorbate Molecules, Total Energy: -6576.40411 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 60, 155 Adsorbate Molecules, Total Energy: -6550.85653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 155 Molecules || +INITIALIZATION Cycle: 70, 156 Adsorbate Molecules, Total Energy: -6907.16481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 156 Molecules || +INITIALIZATION Cycle: 80, 157 Adsorbate Molecules, Total Energy: -7441.51924 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 90, 157 Adsorbate Molecules, Total Energy: -7363.78834 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 100, 157 Adsorbate Molecules, Total Energy: -7127.55954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 157 Molecules || +INITIALIZATION Cycle: 110, 159 Adsorbate Molecules, Total Energy: -7109.84319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 159 Molecules || +INITIALIZATION Cycle: 120, 160 Adsorbate Molecules, Total Energy: -6888.68777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 130, 161 Adsorbate Molecules, Total Energy: -6390.38183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 140, 160 Adsorbate Molecules, Total Energy: -6088.35396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 150, 160 Adsorbate Molecules, Total Energy: -6498.41308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 160 Molecules || +INITIALIZATION Cycle: 160, 161 Adsorbate Molecules, Total Energy: -6553.10402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 161 Molecules || +INITIALIZATION Cycle: 170, 162 Adsorbate Molecules, Total Energy: -6715.45729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 180, 163 Adsorbate Molecules, Total Energy: -6574.54563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION Cycle: 190, 163 Adsorbate Molecules, Total Energy: -6634.63682 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION Cycle: 200, 164 Adsorbate Molecules, Total Energy: -6634.54843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 210, 164 Adsorbate Molecules, Total Energy: -6692.76171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 220, 166 Adsorbate Molecules, Total Energy: -6955.14295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 230, 166 Adsorbate Molecules, Total Energy: -7153.81022 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 240, 166 Adsorbate Molecules, Total Energy: -7227.39971 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 166 Molecules || +INITIALIZATION Cycle: 250, 167 Adsorbate Molecules, Total Energy: -6742.27596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 260, 169 Adsorbate Molecules, Total Energy: -6573.05683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 169 Molecules || +INITIALIZATION Cycle: 270, 170 Adsorbate Molecules, Total Energy: -7000.41529 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 280, 171 Adsorbate Molecules, Total Energy: -7009.43693 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 290, 171 Adsorbate Molecules, Total Energy: -7211.73439 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 300, 170 Adsorbate Molecules, Total Energy: -7243.27268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 310, 170 Adsorbate Molecules, Total Energy: -7461.98593 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 320, 170 Adsorbate Molecules, Total Energy: -7640.78754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 330, 170 Adsorbate Molecules, Total Energy: -7485.48870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 340, 170 Adsorbate Molecules, Total Energy: -7920.83254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 350, 170 Adsorbate Molecules, Total Energy: -8265.00328 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 360, 171 Adsorbate Molecules, Total Energy: -8511.39305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 370, 172 Adsorbate Molecules, Total Energy: -9367.85874 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 380, 173 Adsorbate Molecules, Total Energy: -9524.06906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +INITIALIZATION Cycle: 390, 174 Adsorbate Molecules, Total Energy: -9298.31722 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 400, 175 Adsorbate Molecules, Total Energy: -9486.65059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 410, 176 Adsorbate Molecules, Total Energy: -9088.29559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 176 Molecules || +INITIALIZATION Cycle: 420, 175 Adsorbate Molecules, Total Energy: -9240.05349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 430, 177 Adsorbate Molecules, Total Energy: -9093.17227 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 440, 177 Adsorbate Molecules, Total Energy: -8916.34686 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 177 Molecules || +INITIALIZATION Cycle: 450, 175 Adsorbate Molecules, Total Energy: -8853.55146 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 460, 173 Adsorbate Molecules, Total Energy: -8708.67452 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 173 Molecules || +INITIALIZATION Cycle: 470, 172 Adsorbate Molecules, Total Energy: -8499.52096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 172 Molecules || +INITIALIZATION Cycle: 480, 174 Adsorbate Molecules, Total Energy: -8746.36686 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 174 Molecules || +INITIALIZATION Cycle: 490, 175 Adsorbate Molecules, Total Energy: -9196.01049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 500, 175 Adsorbate Molecules, Total Energy: -10167.34128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 510, 175 Adsorbate Molecules, Total Energy: -10303.31801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 520, 175 Adsorbate Molecules, Total Energy: -10760.57028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 175 Molecules || +INITIALIZATION Cycle: 530, 179 Adsorbate Molecules, Total Energy: -11859.68144 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 540, 179 Adsorbate Molecules, Total Energy: -11890.52604 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 550, 179 Adsorbate Molecules, Total Energy: -11606.26447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 560, 179 Adsorbate Molecules, Total Energy: -11570.99888 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 179 Molecules || +INITIALIZATION Cycle: 570, 180 Adsorbate Molecules, Total Energy: -11761.98932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 180 Molecules || +INITIALIZATION Cycle: 580, 181 Adsorbate Molecules, Total Energy: -11812.07329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +INITIALIZATION Cycle: 590, 181 Adsorbate Molecules, Total Energy: -11897.35227 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 181 Molecules || +INITIALIZATION Cycle: 600, 183 Adsorbate Molecules, Total Energy: -12001.20795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 183 Molecules || +INITIALIZATION Cycle: 610, 184 Adsorbate Molecules, Total Energy: -12275.14716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 620, 185 Adsorbate Molecules, Total Energy: -12050.03214 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 630, 186 Adsorbate Molecules, Total Energy: -12061.18253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 640, 184 Adsorbate Molecules, Total Energy: -11886.05772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 650, 184 Adsorbate Molecules, Total Energy: -13230.74317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 660, 186 Adsorbate Molecules, Total Energy: -14290.25503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 670, 185 Adsorbate Molecules, Total Energy: -13902.87034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 680, 185 Adsorbate Molecules, Total Energy: -14960.04232 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 690, 185 Adsorbate Molecules, Total Energy: -15310.53379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 700, 185 Adsorbate Molecules, Total Energy: -15247.86857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 710, 184 Adsorbate Molecules, Total Energy: -15231.54518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 720, 184 Adsorbate Molecules, Total Energy: -15205.60001 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 730, 184 Adsorbate Molecules, Total Energy: -15457.16758 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 740, 184 Adsorbate Molecules, Total Energy: -15197.88118 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 184 Molecules || +INITIALIZATION Cycle: 750, 186 Adsorbate Molecules, Total Energy: -15258.65633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 760, 186 Adsorbate Molecules, Total Energy: -14968.32128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 770, 187 Adsorbate Molecules, Total Energy: -15649.88544 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 780, 187 Adsorbate Molecules, Total Energy: -16065.77233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 790, 187 Adsorbate Molecules, Total Energy: -16071.80400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 800, 188 Adsorbate Molecules, Total Energy: -16209.96737 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 810, 190 Adsorbate Molecules, Total Energy: -16382.32823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 820, 190 Adsorbate Molecules, Total Energy: -16376.18604 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 830, 191 Adsorbate Molecules, Total Energy: -16014.66494 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 840, 192 Adsorbate Molecules, Total Energy: -16269.47357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 850, 192 Adsorbate Molecules, Total Energy: -16018.94674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 860, 190 Adsorbate Molecules, Total Energy: -15975.08129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 870, 191 Adsorbate Molecules, Total Energy: -15801.40775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 880, 191 Adsorbate Molecules, Total Energy: -14353.25090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 890, 191 Adsorbate Molecules, Total Energy: -14353.23424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 900, 189 Adsorbate Molecules, Total Energy: -13792.35663 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 910, 190 Adsorbate Molecules, Total Energy: -13806.11940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 920, 193 Adsorbate Molecules, Total Energy: -14200.89998 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 930, 195 Adsorbate Molecules, Total Energy: -14242.47883 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 940, 195 Adsorbate Molecules, Total Energy: -14166.66087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 950, 196 Adsorbate Molecules, Total Energy: -13937.87382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 960, 196 Adsorbate Molecules, Total Energy: -14379.63835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 970, 196 Adsorbate Molecules, Total Energy: -14299.91264 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 980, 196 Adsorbate Molecules, Total Energy: -14481.90107 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 990, 195 Adsorbate Molecules, Total Energy: -14427.65456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1000, 195 Adsorbate Molecules, Total Energy: -14534.59072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1010, 195 Adsorbate Molecules, Total Energy: -14764.92946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1020, 193 Adsorbate Molecules, Total Energy: -14376.82426 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1030, 194 Adsorbate Molecules, Total Energy: -14854.51927 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1040, 195 Adsorbate Molecules, Total Energy: -14717.16384 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1050, 196 Adsorbate Molecules, Total Energy: -14953.68728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 1060, 196 Adsorbate Molecules, Total Energy: -15067.19542 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 1070, 195 Adsorbate Molecules, Total Energy: -14829.88720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1080, 194 Adsorbate Molecules, Total Energy: -14777.56708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1090, 195 Adsorbate Molecules, Total Energy: -15159.51577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1100, 196 Adsorbate Molecules, Total Energy: -15167.10551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 1110, 195 Adsorbate Molecules, Total Energy: -15297.13966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1120, 193 Adsorbate Molecules, Total Energy: -14941.44332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1130, 194 Adsorbate Molecules, Total Energy: -14500.81633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1140, 195 Adsorbate Molecules, Total Energy: -14883.21549 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1150, 195 Adsorbate Molecules, Total Energy: -14293.89826 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1160, 196 Adsorbate Molecules, Total Energy: -14890.78483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 1170, 195 Adsorbate Molecules, Total Energy: -14883.38353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1180, 194 Adsorbate Molecules, Total Energy: -14676.66470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1190, 195 Adsorbate Molecules, Total Energy: -14798.99468 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1200, 197 Adsorbate Molecules, Total Energy: -14771.55712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 1210, 195 Adsorbate Molecules, Total Energy: -14495.35619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1220, 197 Adsorbate Molecules, Total Energy: -15348.69975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 1230, 196 Adsorbate Molecules, Total Energy: -15147.87142 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 1240, 198 Adsorbate Molecules, Total Energy: -15475.77526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 1250, 198 Adsorbate Molecules, Total Energy: -16520.89755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 1260, 195 Adsorbate Molecules, Total Energy: -16716.22242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1270, 197 Adsorbate Molecules, Total Energy: -15830.04104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 1280, 197 Adsorbate Molecules, Total Energy: -16110.77936 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 1290, 196 Adsorbate Molecules, Total Energy: -15723.92056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 1300, 197 Adsorbate Molecules, Total Energy: -15528.07422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 1310, 196 Adsorbate Molecules, Total Energy: -15007.04615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 1320, 193 Adsorbate Molecules, Total Energy: -14958.03072 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1330, 192 Adsorbate Molecules, Total Energy: -15535.32936 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1340, 194 Adsorbate Molecules, Total Energy: -15591.57489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1350, 194 Adsorbate Molecules, Total Energy: -15527.26557 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1360, 193 Adsorbate Molecules, Total Energy: -14604.17013 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1370, 194 Adsorbate Molecules, Total Energy: -15510.07801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1380, 194 Adsorbate Molecules, Total Energy: -15709.37023 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1390, 193 Adsorbate Molecules, Total Energy: -15660.04322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1400, 194 Adsorbate Molecules, Total Energy: -15701.25263 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1410, 194 Adsorbate Molecules, Total Energy: -14912.52778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1420, 193 Adsorbate Molecules, Total Energy: -15715.54764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1430, 195 Adsorbate Molecules, Total Energy: -15730.23332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1440, 195 Adsorbate Molecules, Total Energy: -15266.74327 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1450, 194 Adsorbate Molecules, Total Energy: -14141.82116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1460, 191 Adsorbate Molecules, Total Energy: -14226.57781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 1470, 192 Adsorbate Molecules, Total Energy: -13942.67284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1480, 193 Adsorbate Molecules, Total Energy: -13917.26826 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1490, 192 Adsorbate Molecules, Total Energy: -13703.23848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1500, 192 Adsorbate Molecules, Total Energy: -14053.69982 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1510, 193 Adsorbate Molecules, Total Energy: -14056.15675 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1520, 191 Adsorbate Molecules, Total Energy: -12897.11374 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 1530, 192 Adsorbate Molecules, Total Energy: -13414.62527 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1540, 194 Adsorbate Molecules, Total Energy: -13713.68649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1550, 194 Adsorbate Molecules, Total Energy: -13015.58322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1560, 193 Adsorbate Molecules, Total Energy: -12690.40744 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1570, 194 Adsorbate Molecules, Total Energy: -12151.30959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1580, 194 Adsorbate Molecules, Total Energy: -11880.27280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1590, 195 Adsorbate Molecules, Total Energy: -11852.91311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1600, 194 Adsorbate Molecules, Total Energy: -11770.32459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1610, 195 Adsorbate Molecules, Total Energy: -12277.86681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 1620, 193 Adsorbate Molecules, Total Energy: -12022.49358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1630, 192 Adsorbate Molecules, Total Energy: -12004.42116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1640, 192 Adsorbate Molecules, Total Energy: -12397.52055 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1650, 194 Adsorbate Molecules, Total Energy: -11615.47688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 1660, 191 Adsorbate Molecules, Total Energy: -11169.96576 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 1670, 192 Adsorbate Molecules, Total Energy: -10761.74874 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1680, 190 Adsorbate Molecules, Total Energy: -10073.12546 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1690, 190 Adsorbate Molecules, Total Energy: -10301.14361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1700, 189 Adsorbate Molecules, Total Energy: -10003.56804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 1710, 190 Adsorbate Molecules, Total Energy: -10110.60319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1720, 191 Adsorbate Molecules, Total Energy: -10502.72055 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 1730, 191 Adsorbate Molecules, Total Energy: -10119.49074 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 1740, 191 Adsorbate Molecules, Total Energy: -10321.89984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 1750, 190 Adsorbate Molecules, Total Energy: -10237.43821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1760, 189 Adsorbate Molecules, Total Energy: -9848.92322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 1770, 188 Adsorbate Molecules, Total Energy: -10158.82780 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 1780, 190 Adsorbate Molecules, Total Energy: -10160.82336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1790, 193 Adsorbate Molecules, Total Energy: -10620.92889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 1800, 192 Adsorbate Molecules, Total Energy: -10715.76961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1810, 192 Adsorbate Molecules, Total Energy: -10856.33638 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 1820, 191 Adsorbate Molecules, Total Energy: -10761.34567 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 1830, 190 Adsorbate Molecules, Total Energy: -11369.37511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1840, 189 Adsorbate Molecules, Total Energy: -10913.42440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 1850, 189 Adsorbate Molecules, Total Energy: -11029.10348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 1860, 190 Adsorbate Molecules, Total Energy: -12101.23095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1870, 190 Adsorbate Molecules, Total Energy: -12595.62993 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1880, 190 Adsorbate Molecules, Total Energy: -12664.29767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1890, 187 Adsorbate Molecules, Total Energy: -12587.27918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 1900, 186 Adsorbate Molecules, Total Energy: -11934.18508 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 1910, 187 Adsorbate Molecules, Total Energy: -11560.46570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 1920, 188 Adsorbate Molecules, Total Energy: -11930.38708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 1930, 188 Adsorbate Molecules, Total Energy: -12005.70496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 1940, 188 Adsorbate Molecules, Total Energy: -12674.92049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 1950, 188 Adsorbate Molecules, Total Energy: -12497.91167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 1960, 190 Adsorbate Molecules, Total Energy: -13012.55364 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1970, 190 Adsorbate Molecules, Total Energy: -12875.48413 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 1980, 188 Adsorbate Molecules, Total Energy: -12702.00823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 1990, 190 Adsorbate Molecules, Total Energy: -12995.65317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 2000, 192 Adsorbate Molecules, Total Energy: -13822.67254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 2010, 192 Adsorbate Molecules, Total Energy: -13517.29406 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 2020, 194 Adsorbate Molecules, Total Energy: -13248.91870 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2030, 194 Adsorbate Molecules, Total Energy: -12225.74029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2040, 196 Adsorbate Molecules, Total Energy: -12159.98489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2050, 196 Adsorbate Molecules, Total Energy: -11899.33762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2060, 195 Adsorbate Molecules, Total Energy: -11579.35951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 2070, 197 Adsorbate Molecules, Total Energy: -12656.82223 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 2080, 196 Adsorbate Molecules, Total Energy: -12777.99235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2090, 195 Adsorbate Molecules, Total Energy: -12333.81219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 2100, 193 Adsorbate Molecules, Total Energy: -12036.85812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 2110, 194 Adsorbate Molecules, Total Energy: -11858.21358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2120, 192 Adsorbate Molecules, Total Energy: -11475.20104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 2130, 194 Adsorbate Molecules, Total Energy: -12336.37532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2140, 195 Adsorbate Molecules, Total Energy: -12931.84967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 2150, 197 Adsorbate Molecules, Total Energy: -14201.40637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 2160, 196 Adsorbate Molecules, Total Energy: -14091.59695 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2170, 194 Adsorbate Molecules, Total Energy: -13235.33181 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2180, 194 Adsorbate Molecules, Total Energy: -12851.71200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2190, 195 Adsorbate Molecules, Total Energy: -13533.97400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 2200, 195 Adsorbate Molecules, Total Energy: -13390.83340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 2210, 194 Adsorbate Molecules, Total Energy: -12645.37069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2220, 196 Adsorbate Molecules, Total Energy: -12110.66919 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2230, 195 Adsorbate Molecules, Total Energy: -11736.46420 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 2240, 193 Adsorbate Molecules, Total Energy: -12524.23654 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 2250, 194 Adsorbate Molecules, Total Energy: -12926.64547 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2260, 194 Adsorbate Molecules, Total Energy: -13770.00586 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2270, 193 Adsorbate Molecules, Total Energy: -13704.18081 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 2280, 194 Adsorbate Molecules, Total Energy: -14665.94968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2290, 194 Adsorbate Molecules, Total Energy: -14729.56839 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2300, 196 Adsorbate Molecules, Total Energy: -15176.95786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2310, 194 Adsorbate Molecules, Total Energy: -14735.50320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2320, 193 Adsorbate Molecules, Total Energy: -13857.01366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 2330, 193 Adsorbate Molecules, Total Energy: -13966.77628 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 2340, 194 Adsorbate Molecules, Total Energy: -13809.54843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2350, 194 Adsorbate Molecules, Total Energy: -13813.97583 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2360, 192 Adsorbate Molecules, Total Energy: -13114.84352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 2370, 192 Adsorbate Molecules, Total Energy: -13014.81966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 2380, 192 Adsorbate Molecules, Total Energy: -12876.48603 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 2390, 194 Adsorbate Molecules, Total Energy: -13826.94953 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2400, 192 Adsorbate Molecules, Total Energy: -13208.80143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 2410, 193 Adsorbate Molecules, Total Energy: -13737.05887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 2420, 194 Adsorbate Molecules, Total Energy: -13688.83698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2430, 193 Adsorbate Molecules, Total Energy: -14426.42233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 2440, 193 Adsorbate Molecules, Total Energy: -14149.83483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 2450, 192 Adsorbate Molecules, Total Energy: -16041.40693 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 2460, 192 Adsorbate Molecules, Total Energy: -16193.22241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 2470, 194 Adsorbate Molecules, Total Energy: -16016.44148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2480, 195 Adsorbate Molecules, Total Energy: -16242.76849 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 2490, 196 Adsorbate Molecules, Total Energy: -17089.75900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2500, 196 Adsorbate Molecules, Total Energy: -16622.95208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2510, 196 Adsorbate Molecules, Total Energy: -16647.08959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2520, 195 Adsorbate Molecules, Total Energy: -16642.54017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 2530, 197 Adsorbate Molecules, Total Energy: -18346.93434 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 2540, 196 Adsorbate Molecules, Total Energy: -18318.20351 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2550, 196 Adsorbate Molecules, Total Energy: -18748.72930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2560, 194 Adsorbate Molecules, Total Energy: -18945.28270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2570, 194 Adsorbate Molecules, Total Energy: -18654.44001 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2580, 194 Adsorbate Molecules, Total Energy: -19111.60873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 2590, 196 Adsorbate Molecules, Total Energy: -19391.98134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2600, 197 Adsorbate Molecules, Total Energy: -19815.39723 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 2610, 198 Adsorbate Molecules, Total Energy: -20819.21406 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 2620, 201 Adsorbate Molecules, Total Energy: -21633.98992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 2630, 199 Adsorbate Molecules, Total Energy: -20784.26350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 2640, 199 Adsorbate Molecules, Total Energy: -21251.17662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 2650, 197 Adsorbate Molecules, Total Energy: -20259.77131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 2660, 196 Adsorbate Molecules, Total Energy: -20059.20040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2670, 198 Adsorbate Molecules, Total Energy: -19944.09954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 2680, 197 Adsorbate Molecules, Total Energy: -19525.33135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 2690, 198 Adsorbate Molecules, Total Energy: -19369.92428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 2700, 197 Adsorbate Molecules, Total Energy: -18774.77361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 2710, 197 Adsorbate Molecules, Total Energy: -18241.34750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 2720, 196 Adsorbate Molecules, Total Energy: -18357.29051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2730, 197 Adsorbate Molecules, Total Energy: -18995.85353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 2740, 196 Adsorbate Molecules, Total Energy: -18957.95565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2750, 196 Adsorbate Molecules, Total Energy: -18685.33270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 2760, 199 Adsorbate Molecules, Total Energy: -19582.55104 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 2770, 199 Adsorbate Molecules, Total Energy: -19485.44037 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 2780, 201 Adsorbate Molecules, Total Energy: -19620.30813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 2790, 201 Adsorbate Molecules, Total Energy: -19521.58541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 2800, 201 Adsorbate Molecules, Total Energy: -19822.07195 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 2810, 201 Adsorbate Molecules, Total Energy: -19721.12195 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 2820, 202 Adsorbate Molecules, Total Energy: -19469.90461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 2830, 203 Adsorbate Molecules, Total Energy: -19798.52493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 2840, 202 Adsorbate Molecules, Total Energy: -19646.88172 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 2850, 202 Adsorbate Molecules, Total Energy: -19253.50817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 2860, 202 Adsorbate Molecules, Total Energy: -19350.72978 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 2870, 203 Adsorbate Molecules, Total Energy: -19568.45361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 2880, 203 Adsorbate Molecules, Total Energy: -20051.71753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 2890, 204 Adsorbate Molecules, Total Energy: -20314.05311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 2900, 203 Adsorbate Molecules, Total Energy: -19825.78164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 2910, 205 Adsorbate Molecules, Total Energy: -20367.62607 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +INITIALIZATION Cycle: 2920, 206 Adsorbate Molecules, Total Energy: -20196.78451 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 2930, 206 Adsorbate Molecules, Total Energy: -19530.00776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 2940, 205 Adsorbate Molecules, Total Energy: -19616.34354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +INITIALIZATION Cycle: 2950, 204 Adsorbate Molecules, Total Energy: -18762.17693 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 2960, 204 Adsorbate Molecules, Total Energy: -19507.71297 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 2970, 203 Adsorbate Molecules, Total Energy: -19621.51830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 2980, 203 Adsorbate Molecules, Total Energy: -19890.27166 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 2990, 203 Adsorbate Molecules, Total Energy: -20256.31212 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3000, 203 Adsorbate Molecules, Total Energy: -20160.28365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3010, 203 Adsorbate Molecules, Total Energy: -20079.68074 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3020, 202 Adsorbate Molecules, Total Energy: -20365.09569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3030, 203 Adsorbate Molecules, Total Energy: -20764.11399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3040, 202 Adsorbate Molecules, Total Energy: -21003.44423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3050, 204 Adsorbate Molecules, Total Energy: -21425.84317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 3060, 205 Adsorbate Molecules, Total Energy: -21846.20250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +INITIALIZATION Cycle: 3070, 204 Adsorbate Molecules, Total Energy: -21289.31918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 3080, 205 Adsorbate Molecules, Total Energy: -21624.09917 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +INITIALIZATION Cycle: 3090, 206 Adsorbate Molecules, Total Energy: -21656.70685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 3100, 205 Adsorbate Molecules, Total Energy: -21453.93208 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +INITIALIZATION Cycle: 3110, 203 Adsorbate Molecules, Total Energy: -21260.94481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3120, 204 Adsorbate Molecules, Total Energy: -22052.19797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 3130, 205 Adsorbate Molecules, Total Energy: -21824.68655 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +INITIALIZATION Cycle: 3140, 206 Adsorbate Molecules, Total Energy: -22171.22998 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 3150, 205 Adsorbate Molecules, Total Energy: -21970.11534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 205 Molecules || +INITIALIZATION Cycle: 3160, 206 Adsorbate Molecules, Total Energy: -21934.35762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 3170, 206 Adsorbate Molecules, Total Energy: -21487.42506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 3180, 206 Adsorbate Molecules, Total Energy: -20898.90441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 206 Molecules || +INITIALIZATION Cycle: 3190, 203 Adsorbate Molecules, Total Energy: -20536.16778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3200, 201 Adsorbate Molecules, Total Energy: -20552.99812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3210, 202 Adsorbate Molecules, Total Energy: -20570.73217 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3220, 202 Adsorbate Molecules, Total Energy: -20145.31033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3230, 204 Adsorbate Molecules, Total Energy: -20660.90668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 3240, 201 Adsorbate Molecules, Total Energy: -19598.35589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3250, 200 Adsorbate Molecules, Total Energy: -19967.36305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3260, 200 Adsorbate Molecules, Total Energy: -19226.28444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3270, 202 Adsorbate Molecules, Total Energy: -18736.82703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3280, 202 Adsorbate Molecules, Total Energy: -17862.48522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3290, 200 Adsorbate Molecules, Total Energy: -17158.13876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3300, 201 Adsorbate Molecules, Total Energy: -17415.07379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3310, 198 Adsorbate Molecules, Total Energy: -16725.81995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 3320, 199 Adsorbate Molecules, Total Energy: -17312.39717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3330, 198 Adsorbate Molecules, Total Energy: -17130.58979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 3340, 194 Adsorbate Molecules, Total Energy: -16166.91209 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 3350, 194 Adsorbate Molecules, Total Energy: -16503.52303 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 3360, 194 Adsorbate Molecules, Total Energy: -16620.89713 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 3370, 195 Adsorbate Molecules, Total Energy: -17306.97815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 3380, 197 Adsorbate Molecules, Total Energy: -18314.43889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 3390, 198 Adsorbate Molecules, Total Energy: -18338.60471 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 3400, 198 Adsorbate Molecules, Total Energy: -18071.56565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 3410, 197 Adsorbate Molecules, Total Energy: -18286.41799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 3420, 198 Adsorbate Molecules, Total Energy: -18643.61149 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 3430, 198 Adsorbate Molecules, Total Energy: -18996.51789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 3440, 199 Adsorbate Molecules, Total Energy: -19254.33919 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3450, 201 Adsorbate Molecules, Total Energy: -19530.64108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3460, 200 Adsorbate Molecules, Total Energy: -19240.23028 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3470, 200 Adsorbate Molecules, Total Energy: -19198.58763 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3480, 201 Adsorbate Molecules, Total Energy: -19334.90881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3490, 203 Adsorbate Molecules, Total Energy: -19337.31903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3500, 203 Adsorbate Molecules, Total Energy: -19972.80906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3510, 201 Adsorbate Molecules, Total Energy: -19598.13861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3520, 200 Adsorbate Molecules, Total Energy: -18929.78735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3530, 199 Adsorbate Molecules, Total Energy: -18117.27661 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3540, 199 Adsorbate Molecules, Total Energy: -18030.56631 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3550, 199 Adsorbate Molecules, Total Energy: -17039.53260 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3560, 199 Adsorbate Molecules, Total Energy: -17014.12405 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3570, 199 Adsorbate Molecules, Total Energy: -16052.82684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3580, 202 Adsorbate Molecules, Total Energy: -15774.73007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3590, 201 Adsorbate Molecules, Total Energy: -15574.58088 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3600, 200 Adsorbate Molecules, Total Energy: -15961.66903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3610, 202 Adsorbate Molecules, Total Energy: -16022.28054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3620, 202 Adsorbate Molecules, Total Energy: -15727.75596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3630, 202 Adsorbate Molecules, Total Energy: -15734.01410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3640, 200 Adsorbate Molecules, Total Energy: -14363.13690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3650, 199 Adsorbate Molecules, Total Energy: -14642.68182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3660, 201 Adsorbate Molecules, Total Energy: -15109.42009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3670, 201 Adsorbate Molecules, Total Energy: -15203.78581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3680, 201 Adsorbate Molecules, Total Energy: -15360.87863 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3690, 201 Adsorbate Molecules, Total Energy: -15503.36027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3700, 200 Adsorbate Molecules, Total Energy: -15447.27613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3710, 200 Adsorbate Molecules, Total Energy: -15402.85447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3720, 200 Adsorbate Molecules, Total Energy: -15595.21614 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3730, 199 Adsorbate Molecules, Total Energy: -15678.83279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3740, 198 Adsorbate Molecules, Total Energy: -15963.26836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 3750, 199 Adsorbate Molecules, Total Energy: -16009.66881 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3760, 199 Adsorbate Molecules, Total Energy: -16337.49731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 3770, 197 Adsorbate Molecules, Total Energy: -16695.23159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 3780, 197 Adsorbate Molecules, Total Energy: -16155.02771 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 3790, 197 Adsorbate Molecules, Total Energy: -15582.49467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 3800, 196 Adsorbate Molecules, Total Energy: -15422.41836 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 3810, 196 Adsorbate Molecules, Total Energy: -15520.10583 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 3820, 195 Adsorbate Molecules, Total Energy: -15089.86488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 3830, 194 Adsorbate Molecules, Total Energy: -14518.58514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 3840, 195 Adsorbate Molecules, Total Energy: -13715.64389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 3850, 195 Adsorbate Molecules, Total Energy: -13454.61166 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 3860, 196 Adsorbate Molecules, Total Energy: -13574.90992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 3870, 198 Adsorbate Molecules, Total Energy: -13587.83997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 3880, 201 Adsorbate Molecules, Total Energy: -14372.95838 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3890, 201 Adsorbate Molecules, Total Energy: -14008.95995 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3900, 204 Adsorbate Molecules, Total Energy: -14575.44527 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 3910, 203 Adsorbate Molecules, Total Energy: -14590.23128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3920, 202 Adsorbate Molecules, Total Energy: -14529.68446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 3930, 204 Adsorbate Molecules, Total Energy: -14573.79229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 3940, 203 Adsorbate Molecules, Total Energy: -14435.44203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 3950, 200 Adsorbate Molecules, Total Energy: -14127.51249 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3960, 201 Adsorbate Molecules, Total Energy: -14340.13990 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3970, 200 Adsorbate Molecules, Total Energy: -15210.69765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 3980, 201 Adsorbate Molecules, Total Energy: -15259.30225 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 3990, 202 Adsorbate Molecules, Total Energy: -15674.47687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 202 Molecules || +INITIALIZATION Cycle: 4000, 201 Adsorbate Molecules, Total Energy: -15474.56540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 4010, 204 Adsorbate Molecules, Total Energy: -15678.14967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 204 Molecules || +INITIALIZATION Cycle: 4020, 203 Adsorbate Molecules, Total Energy: -15563.87827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 203 Molecules || +INITIALIZATION Cycle: 4030, 201 Adsorbate Molecules, Total Energy: -15090.65489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 201 Molecules || +INITIALIZATION Cycle: 4040, 198 Adsorbate Molecules, Total Energy: -14302.63797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 4050, 199 Adsorbate Molecules, Total Energy: -14300.38883 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 4060, 200 Adsorbate Molecules, Total Energy: -14094.94403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 4070, 200 Adsorbate Molecules, Total Energy: -14556.91808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 200 Molecules || +INITIALIZATION Cycle: 4080, 199 Adsorbate Molecules, Total Energy: -14201.40611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 199 Molecules || +INITIALIZATION Cycle: 4090, 198 Adsorbate Molecules, Total Energy: -14054.71507 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 198 Molecules || +INITIALIZATION Cycle: 4100, 197 Adsorbate Molecules, Total Energy: -14154.01054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 4110, 197 Adsorbate Molecules, Total Energy: -14378.08605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 4120, 197 Adsorbate Molecules, Total Energy: -14432.98731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || +INITIALIZATION Cycle: 4130, 195 Adsorbate Molecules, Total Energy: -14503.62832 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 4140, 194 Adsorbate Molecules, Total Energy: -13835.00346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 4150, 193 Adsorbate Molecules, Total Energy: -13046.29526 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 4160, 194 Adsorbate Molecules, Total Energy: -13521.95957 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 4170, 196 Adsorbate Molecules, Total Energy: -13661.98158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 4180, 195 Adsorbate Molecules, Total Energy: -13896.49477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 195 Molecules || +INITIALIZATION Cycle: 4190, 196 Adsorbate Molecules, Total Energy: -14038.35621 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 4200, 196 Adsorbate Molecules, Total Energy: -14438.04124 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 196 Molecules || +INITIALIZATION Cycle: 4210, 194 Adsorbate Molecules, Total Energy: -14292.82939 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 194 Molecules || +INITIALIZATION Cycle: 4220, 193 Adsorbate Molecules, Total Energy: -13372.22436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 193 Molecules || +INITIALIZATION Cycle: 4230, 192 Adsorbate Molecules, Total Energy: -13265.13982 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 192 Molecules || +INITIALIZATION Cycle: 4240, 191 Adsorbate Molecules, Total Energy: -13227.44256 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 191 Molecules || +INITIALIZATION Cycle: 4250, 190 Adsorbate Molecules, Total Energy: -13445.44578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 4260, 189 Adsorbate Molecules, Total Energy: -13597.05318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 4270, 190 Adsorbate Molecules, Total Energy: -13798.14535 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 4280, 189 Adsorbate Molecules, Total Energy: -13572.62467 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 4290, 187 Adsorbate Molecules, Total Energy: -13378.49700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 187 Molecules || +INITIALIZATION Cycle: 4300, 188 Adsorbate Molecules, Total Energy: -13889.61133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 4310, 189 Adsorbate Molecules, Total Energy: -13866.09133 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 189 Molecules || +INITIALIZATION Cycle: 4320, 190 Adsorbate Molecules, Total Energy: -14327.03935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 190 Molecules || +INITIALIZATION Cycle: 4330, 188 Adsorbate Molecules, Total Energy: -14002.00969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 188 Molecules || +INITIALIZATION Cycle: 4340, 186 Adsorbate Molecules, Total Energy: -13632.35065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 4350, 186 Adsorbate Molecules, Total Energy: -13500.48018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 4360, 186 Adsorbate Molecules, Total Energy: -13701.99823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 186 Molecules || +INITIALIZATION Cycle: 4370, 185 Adsorbate Molecules, Total Energy: -13851.41733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 185 Molecules || +INITIALIZATION Cycle: 4380, 183 Adsorbate Molecules, Total 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+INITIALIZATION Cycle: 4810, 167 Adsorbate Molecules, Total Energy: -10923.81224 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 4820, 167 Adsorbate Molecules, Total Energy: -11253.64266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 4830, 167 Adsorbate Molecules, Total Energy: -11362.36691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 167 Molecules || +INITIALIZATION Cycle: 4840, 165 Adsorbate Molecules, Total Energy: -11302.02714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 165 Molecules || +INITIALIZATION Cycle: 4850, 164 Adsorbate Molecules, Total Energy: -11007.27048 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 4860, 163 Adsorbate Molecules, Total Energy: -11271.13757 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION 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Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 5180, 171 Adsorbate Molecules, Total Energy: -10044.03221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 5190, 171 Adsorbate Molecules, Total Energy: -9609.89802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 171 Molecules || +INITIALIZATION Cycle: 5200, 170 Adsorbate Molecules, Total Energy: -9483.52362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 170 Molecules || +INITIALIZATION Cycle: 5210, 168 Adsorbate Molecules, Total Energy: -8528.37917 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 5220, 168 Adsorbate Molecules, Total Energy: -8258.27135 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 168 Molecules || +INITIALIZATION Cycle: 5230, 168 Adsorbate Molecules, Total Energy: -8296.13196 || Component 0 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|| +INITIALIZATION Cycle: 5420, 164 Adsorbate Molecules, Total Energy: -9978.74378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 5430, 164 Adsorbate Molecules, Total Energy: -9711.32358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION Cycle: 5440, 163 Adsorbate Molecules, Total Energy: -9360.50231 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 163 Molecules || +INITIALIZATION Cycle: 5450, 162 Adsorbate Molecules, Total Energy: -9318.86882 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 5460, 162 Adsorbate Molecules, Total Energy: -9235.80376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 162 Molecules || +INITIALIZATION Cycle: 5470, 164 Adsorbate Molecules, Total Energy: -9030.79363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 164 Molecules || +INITIALIZATION 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1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 7250, 140 Adsorbate Molecules, Total Energy: -10545.19615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 7260, 139 Adsorbate Molecules, Total Energy: -10473.64609 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 7270, 139 Adsorbate Molecules, Total Energy: -10847.42829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 7280, 140 Adsorbate Molecules, Total Energy: -10765.65480 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 7290, 140 Adsorbate Molecules, Total Energy: -10733.00483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 7300, 141 Adsorbate Molecules, Total Energy: -10778.70489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 7310, 142 Adsorbate Molecules, Total Energy: -10317.91204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7320, 142 Adsorbate Molecules, Total Energy: -10341.10155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7330, 142 Adsorbate Molecules, Total Energy: -10562.36672 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7340, 142 Adsorbate Molecules, Total Energy: -10600.69212 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7350, 141 Adsorbate Molecules, Total Energy: -10471.64726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 7360, 141 Adsorbate Molecules, Total Energy: -10597.39143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 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Molecules || +INITIALIZATION Cycle: 7430, 141 Adsorbate Molecules, Total Energy: -10842.75739 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 7440, 142 Adsorbate Molecules, Total Energy: -10535.88834 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7450, 142 Adsorbate Molecules, Total Energy: -9853.42371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7460, 144 Adsorbate Molecules, Total Energy: -10741.77954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7470, 142 Adsorbate Molecules, Total Energy: -10956.10073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7480, 144 Adsorbate Molecules, Total Energy: -10563.44257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7490, 143 Adsorbate Molecules, Total Energy: -10824.51846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 7500, 143 Adsorbate Molecules, Total Energy: -10843.93477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 7510, 144 Adsorbate Molecules, Total Energy: -10612.03297 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7520, 144 Adsorbate Molecules, Total Energy: -10511.58189 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7530, 145 Adsorbate Molecules, Total Energy: -10421.67579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7540, 145 Adsorbate Molecules, Total Energy: -10454.77282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7550, 145 Adsorbate Molecules, Total Energy: -11174.44755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7560, 147 Adsorbate Molecules, Total Energy: -11693.43594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 7570, 144 Adsorbate Molecules, Total Energy: -11943.16270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7580, 145 Adsorbate Molecules, Total Energy: -11873.54612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7590, 146 Adsorbate Molecules, Total Energy: -10282.60954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 7600, 142 Adsorbate Molecules, Total Energy: -9763.04129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7610, 143 Adsorbate Molecules, Total Energy: -9791.19241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 7620, 142 Adsorbate Molecules, Total Energy: -9782.85313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7630, 143 Adsorbate Molecules, Total Energy: -9616.14127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 7640, 143 Adsorbate Molecules, Total Energy: -8791.19612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 7650, 143 Adsorbate Molecules, Total Energy: -8783.73734 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 7660, 142 Adsorbate Molecules, Total Energy: -8709.10802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7670, 142 Adsorbate Molecules, Total Energy: -8434.89307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7680, 143 Adsorbate Molecules, Total Energy: -8451.02581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 7690, 142 Adsorbate Molecules, Total Energy: -8754.92563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 7700, 141 Adsorbate Molecules, Total Energy: -8741.15644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 7710, 144 Adsorbate Molecules, Total Energy: -10032.74651 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7720, 145 Adsorbate Molecules, Total Energy: -9513.68319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7730, 146 Adsorbate Molecules, Total Energy: -9949.32615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 7740, 146 Adsorbate Molecules, Total Energy: -9458.57156 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 7750, 145 Adsorbate Molecules, Total Energy: -10273.39707 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7760, 146 Adsorbate Molecules, Total Energy: -10332.71319 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 7770, 145 Adsorbate Molecules, Total Energy: -10124.89085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7780, 145 Adsorbate Molecules, Total Energy: -10244.31952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7790, 145 Adsorbate Molecules, Total Energy: -10370.56709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7800, 145 Adsorbate Molecules, Total Energy: -10680.00934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7810, 146 Adsorbate Molecules, Total Energy: -10997.18880 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 7820, 144 Adsorbate Molecules, Total Energy: -10887.73929 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7830, 144 Adsorbate Molecules, Total Energy: -10894.59196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7840, 145 Adsorbate Molecules, Total Energy: -11334.54359 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7850, 146 Adsorbate Molecules, Total Energy: -11389.49098 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 7860, 145 Adsorbate Molecules, Total Energy: -11647.85868 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7870, 145 Adsorbate Molecules, Total Energy: -12173.70705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7880, 145 Adsorbate Molecules, Total Energy: -12300.53170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7890, 145 Adsorbate Molecules, Total Energy: -12679.11313 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7900, 145 Adsorbate Molecules, Total Energy: -12760.62141 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7910, 146 Adsorbate Molecules, Total Energy: -12745.08882 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 7920, 146 Adsorbate Molecules, Total Energy: -12315.38607 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 7930, 145 Adsorbate Molecules, Total Energy: -12184.23167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7940, 144 Adsorbate Molecules, Total Energy: -11211.11649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7950, 144 Adsorbate Molecules, Total Energy: -10530.84705 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 7960, 145 Adsorbate Molecules, Total Energy: -10373.09059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 7970, 147 Adsorbate Molecules, Total Energy: -10046.27346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 7980, 147 Adsorbate Molecules, Total Energy: -10077.07940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 7990, 147 Adsorbate Molecules, Total Energy: -10543.21670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 147 Molecules || +INITIALIZATION Cycle: 8000, 146 Adsorbate Molecules, Total Energy: -10679.31848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 8010, 146 Adsorbate Molecules, Total Energy: -10848.54714 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || +INITIALIZATION Cycle: 8020, 144 Adsorbate Molecules, Total Energy: -11127.54599 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 8030, 143 Adsorbate Molecules, Total Energy: -11338.66924 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 8040, 141 Adsorbate Molecules, Total Energy: -11312.80954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 8050, 142 Adsorbate Molecules, Total Energy: -11292.18230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 8060, 142 Adsorbate Molecules, Total Energy: -11443.11485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 8070, 140 Adsorbate Molecules, Total Energy: -10681.09301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 8080, 142 Adsorbate Molecules, Total Energy: -10272.04185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 8090, 141 Adsorbate Molecules, Total Energy: -10404.71814 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 8100, 141 Adsorbate Molecules, Total Energy: -10598.77456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 8110, 140 Adsorbate Molecules, Total Energy: -9634.86123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 8120, 140 Adsorbate Molecules, Total Energy: -9620.26935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 8130, 139 Adsorbate Molecules, Total Energy: -9356.50500 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 8140, 139 Adsorbate Molecules, Total Energy: -9300.70931 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 8150, 138 Adsorbate Molecules, Total Energy: -9705.89437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 8160, 138 Adsorbate Molecules, Total Energy: -9733.17840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 8170, 137 Adsorbate Molecules, Total Energy: -9548.20696 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 8180, 136 Adsorbate Molecules, Total Energy: -9594.67189 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 8190, 138 Adsorbate Molecules, Total Energy: -9728.44130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 8200, 138 Adsorbate Molecules, Total Energy: -9724.68833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 8210, 139 Adsorbate Molecules, Total Energy: -9713.11413 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 139 Molecules || +INITIALIZATION Cycle: 8220, 138 Adsorbate Molecules, Total Energy: -9391.53761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 8230, 140 Adsorbate Molecules, Total Energy: -8916.51291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 8240, 140 Adsorbate Molecules, Total Energy: -9158.74361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 8250, 138 Adsorbate Molecules, Total Energy: -9125.87114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 8260, 136 Adsorbate Molecules, Total Energy: -8727.95921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 8270, 136 Adsorbate Molecules, Total Energy: -8276.45071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 8280, 135 Adsorbate Molecules, Total Energy: -7633.62558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8290, 134 Adsorbate Molecules, Total Energy: -6931.61109 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8300, 135 Adsorbate Molecules, Total Energy: -7250.88085 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8310, 135 Adsorbate Molecules, Total Energy: -7260.20665 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8320, 133 Adsorbate Molecules, Total Energy: -7165.68996 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8330, 134 Adsorbate Molecules, Total Energy: -7083.39280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8340, 136 Adsorbate Molecules, Total Energy: -7505.90253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 8350, 135 Adsorbate Molecules, Total Energy: -7393.81746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8360, 135 Adsorbate Molecules, Total Energy: -6986.14195 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8370, 135 Adsorbate Molecules, Total Energy: -7035.15069 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8380, 135 Adsorbate Molecules, Total Energy: -7351.49845 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8390, 135 Adsorbate Molecules, Total Energy: -7368.24192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8400, 135 Adsorbate Molecules, Total Energy: -7154.76849 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8410, 136 Adsorbate Molecules, Total Energy: -7456.14255 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 8420, 136 Adsorbate Molecules, Total Energy: -7667.41637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 8430, 137 Adsorbate Molecules, Total Energy: -7559.41108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 8440, 137 Adsorbate Molecules, Total Energy: -7639.68224 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 8450, 137 Adsorbate Molecules, Total Energy: -7652.00011 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 8460, 135 Adsorbate Molecules, Total Energy: -6978.97851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8470, 136 Adsorbate Molecules, Total Energy: -7715.52532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 8480, 137 Adsorbate Molecules, Total Energy: -8024.05464 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 8490, 138 Adsorbate Molecules, Total Energy: -8322.69305 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 8500, 135 Adsorbate Molecules, Total Energy: -7743.79497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8510, 134 Adsorbate Molecules, Total Energy: -7896.54346 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8520, 134 Adsorbate Molecules, Total Energy: -8048.57951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8530, 134 Adsorbate Molecules, Total Energy: -8022.13623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8540, 133 Adsorbate Molecules, Total Energy: -8608.80614 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8550, 132 Adsorbate Molecules, Total Energy: -8701.00274 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 8560, 132 Adsorbate Molecules, Total Energy: -8695.59627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 8570, 132 Adsorbate Molecules, Total Energy: -8618.53981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 8580, 133 Adsorbate Molecules, Total Energy: -8683.37039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8590, 131 Adsorbate Molecules, Total Energy: -8389.34681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 8600, 130 Adsorbate Molecules, Total Energy: -8351.95974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 8610, 129 Adsorbate Molecules, Total Energy: -8358.65266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 8620, 129 Adsorbate Molecules, Total Energy: -8362.39642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 8630, 130 Adsorbate Molecules, Total Energy: -8299.37641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 8640, 129 Adsorbate Molecules, Total Energy: -8319.43130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 8650, 131 Adsorbate Molecules, Total Energy: -8543.61415 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 8660, 133 Adsorbate Molecules, Total Energy: -8805.68084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8670, 135 Adsorbate Molecules, Total Energy: -8647.77416 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8680, 135 Adsorbate Molecules, Total Energy: -9001.30220 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8690, 134 Adsorbate Molecules, Total Energy: -8462.30783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8700, 133 Adsorbate Molecules, Total Energy: -8258.90093 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8710, 134 Adsorbate Molecules, Total Energy: -8212.50281 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8720, 132 Adsorbate Molecules, Total Energy: -7771.49946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 8730, 133 Adsorbate Molecules, Total Energy: -7756.16940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8740, 133 Adsorbate Molecules, Total Energy: -7380.86147 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8750, 134 Adsorbate Molecules, Total Energy: -7544.00258 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8760, 133 Adsorbate Molecules, Total Energy: -7517.49993 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8770, 132 Adsorbate Molecules, Total Energy: -7125.26219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 8780, 131 Adsorbate Molecules, Total Energy: -7297.68900 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 8790, 132 Adsorbate Molecules, Total Energy: -7306.10598 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 8800, 133 Adsorbate Molecules, Total Energy: -7316.69886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8810, 133 Adsorbate Molecules, Total Energy: -7386.48041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8820, 133 Adsorbate Molecules, Total Energy: -7801.15171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8830, 134 Adsorbate Molecules, Total Energy: -7964.99078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8840, 133 Adsorbate Molecules, Total Energy: -7418.33445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8850, 134 Adsorbate Molecules, Total Energy: -7527.30139 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8860, 134 Adsorbate Molecules, Total Energy: -7476.97833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8870, 136 Adsorbate Molecules, Total Energy: -7207.41710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 8880, 134 Adsorbate Molecules, Total Energy: -6514.77569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8890, 134 Adsorbate Molecules, Total Energy: -6726.50954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8900, 133 Adsorbate Molecules, Total Energy: -6854.44254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8910, 132 Adsorbate Molecules, Total Energy: -5979.98956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 8920, 133 Adsorbate Molecules, Total Energy: -5974.81392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8930, 134 Adsorbate Molecules, Total Energy: -5802.48989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8940, 133 Adsorbate Molecules, Total Energy: -5593.58470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8950, 135 Adsorbate Molecules, Total Energy: -5934.11128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 8960, 134 Adsorbate Molecules, Total Energy: -5923.61445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 8970, 133 Adsorbate Molecules, Total Energy: -6435.17970 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8980, 133 Adsorbate Molecules, Total Energy: -6275.15010 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 8990, 133 Adsorbate Molecules, Total Energy: -5724.69664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9000, 134 Adsorbate Molecules, Total Energy: -5354.55224 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9010, 133 Adsorbate Molecules, Total Energy: -5510.37063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9020, 133 Adsorbate Molecules, Total Energy: -5309.78434 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9030, 132 Adsorbate Molecules, Total Energy: -5369.38422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9040, 132 Adsorbate Molecules, Total Energy: -5493.32608 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9050, 134 Adsorbate Molecules, Total Energy: -6644.72835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9060, 133 Adsorbate Molecules, Total Energy: -6617.72338 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9070, 133 Adsorbate Molecules, Total Energy: -7258.26599 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9080, 133 Adsorbate Molecules, Total Energy: -6562.97455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9090, 132 Adsorbate Molecules, Total Energy: -6727.65825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9100, 132 Adsorbate Molecules, Total Energy: -6469.37286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9110, 132 Adsorbate Molecules, Total Energy: -7473.47919 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9120, 132 Adsorbate Molecules, Total Energy: -7450.06941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9130, 135 Adsorbate Molecules, Total Energy: -7583.42575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 9140, 134 Adsorbate Molecules, Total Energy: -7461.97204 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9150, 135 Adsorbate Molecules, Total Energy: -8023.39979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 9160, 135 Adsorbate Molecules, Total Energy: -8014.02879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 9170, 135 Adsorbate Molecules, Total Energy: -7742.75835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 9180, 134 Adsorbate Molecules, Total Energy: -8086.72857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9190, 133 Adsorbate Molecules, Total Energy: -7825.24872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9200, 133 Adsorbate Molecules, Total Energy: -7821.24647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9210, 132 Adsorbate Molecules, Total Energy: -7808.34827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9220, 132 Adsorbate Molecules, Total Energy: -7780.43134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9230, 132 Adsorbate Molecules, Total Energy: -7791.48475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9240, 132 Adsorbate Molecules, Total Energy: -7525.33677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9250, 132 Adsorbate Molecules, Total Energy: -7745.19948 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9260, 134 Adsorbate Molecules, Total Energy: -7940.66355 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9270, 135 Adsorbate Molecules, Total Energy: -8373.32492 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 9280, 135 Adsorbate Molecules, Total Energy: -8189.79674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 9290, 136 Adsorbate Molecules, Total Energy: -8194.07841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 9300, 134 Adsorbate Molecules, Total Energy: -8149.92167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9310, 134 Adsorbate Molecules, Total Energy: -7738.34170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9320, 134 Adsorbate Molecules, Total Energy: -8026.22262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9330, 133 Adsorbate Molecules, Total Energy: -7965.33344 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9340, 132 Adsorbate Molecules, Total Energy: -7713.29056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9350, 133 Adsorbate Molecules, Total Energy: -8138.97741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9360, 133 Adsorbate Molecules, Total Energy: -7680.52018 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9370, 133 Adsorbate Molecules, Total Energy: -7674.00119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9380, 132 Adsorbate Molecules, Total Energy: -7627.27702 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9390, 133 Adsorbate Molecules, Total Energy: -7599.42167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9400, 133 Adsorbate Molecules, Total Energy: -7133.70740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9410, 133 Adsorbate Molecules, Total Energy: -7100.97591 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9420, 133 Adsorbate Molecules, Total Energy: -7296.09218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9430, 133 Adsorbate Molecules, Total Energy: -6763.33789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9440, 133 Adsorbate Molecules, Total Energy: -6586.79934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9450, 135 Adsorbate Molecules, Total Energy: -7186.97134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 9460, 131 Adsorbate Molecules, Total Energy: -6696.69062 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 9470, 132 Adsorbate Molecules, Total Energy: -6943.11719 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9480, 131 Adsorbate Molecules, Total Energy: -6599.73168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 9490, 128 Adsorbate Molecules, Total Energy: -5991.16735 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 9500, 128 Adsorbate Molecules, Total Energy: -5839.09219 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 9510, 128 Adsorbate Molecules, Total Energy: -5773.54345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 9520, 128 Adsorbate Molecules, Total Energy: -5556.81629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 9530, 127 Adsorbate Molecules, Total Energy: -5610.49223 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 9540, 127 Adsorbate Molecules, Total Energy: -5642.78685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 9550, 126 Adsorbate Molecules, Total Energy: -5384.20325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 9560, 126 Adsorbate Molecules, Total Energy: -5343.88542 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 9570, 127 Adsorbate Molecules, Total Energy: -5575.61694 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 9580, 124 Adsorbate Molecules, Total Energy: -5476.44132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 9590, 125 Adsorbate Molecules, Total Energy: -5267.20765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 9600, 124 Adsorbate Molecules, Total Energy: -5139.94560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 9610, 126 Adsorbate Molecules, Total Energy: -5796.58360 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 9620, 126 Adsorbate Molecules, Total Energy: -5619.26190 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 9630, 125 Adsorbate Molecules, Total Energy: -5031.47746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 9640, 124 Adsorbate Molecules, Total Energy: -5243.78966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 9650, 125 Adsorbate Molecules, Total Energy: -5875.74545 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 9660, 125 Adsorbate Molecules, Total Energy: -5726.16965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 9670, 123 Adsorbate Molecules, Total Energy: -5045.89642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 9680, 124 Adsorbate Molecules, Total Energy: -5402.48180 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 9690, 124 Adsorbate Molecules, Total Energy: -5564.93967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 9700, 124 Adsorbate Molecules, Total Energy: -5625.56999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 9710, 124 Adsorbate Molecules, Total Energy: -6253.26646 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 9720, 123 Adsorbate Molecules, Total Energy: -6013.51222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 9730, 125 Adsorbate Molecules, Total Energy: -5933.15123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 9740, 128 Adsorbate Molecules, Total Energy: -6368.46537 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 9750, 127 Adsorbate Molecules, Total Energy: -6424.20059 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 9760, 127 Adsorbate Molecules, Total Energy: -5816.28463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 9770, 128 Adsorbate Molecules, Total Energy: -6003.04977 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 9780, 127 Adsorbate Molecules, Total Energy: -5732.24336 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 9790, 127 Adsorbate Molecules, Total Energy: -5824.69765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 9800, 129 Adsorbate Molecules, Total Energy: -6217.65299 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 9810, 130 Adsorbate Molecules, Total Energy: -6425.18928 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 9820, 131 Adsorbate Molecules, Total Energy: -5816.97633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 9830, 132 Adsorbate Molecules, Total Energy: -5734.55369 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9840, 132 Adsorbate Molecules, Total Energy: -5789.39455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9850, 132 Adsorbate Molecules, Total Energy: -5565.81915 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9860, 132 Adsorbate Molecules, Total Energy: -5534.12756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9870, 132 Adsorbate Molecules, Total Energy: -5113.54254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9880, 132 Adsorbate Molecules, Total Energy: -5124.98106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9890, 131 Adsorbate Molecules, Total Energy: -4963.07099 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 9900, 132 Adsorbate Molecules, Total Energy: -5514.09031 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 9910, 133 Adsorbate Molecules, Total Energy: -6068.44344 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9920, 134 Adsorbate Molecules, Total Energy: -6070.27964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9930, 133 Adsorbate Molecules, Total Energy: -6176.03558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9940, 131 Adsorbate Molecules, Total Energy: -6271.22886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 9950, 134 Adsorbate Molecules, Total Energy: -7807.56711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 9960, 133 Adsorbate Molecules, Total Energy: -7742.77294 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 9970, 135 Adsorbate Molecules, Total Energy: -8439.30819 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 9980, 136 Adsorbate Molecules, Total Energy: -8511.85726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 9990, 136 Adsorbate Molecules, Total Energy: -8080.04168 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 10000, 135 Adsorbate Molecules, Total Energy: -8012.62872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10010, 134 Adsorbate Molecules, Total Energy: -7982.58827 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10020, 134 Adsorbate Molecules, Total Energy: -7945.03861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10030, 133 Adsorbate Molecules, Total Energy: -7976.48967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 10040, 135 Adsorbate Molecules, Total Energy: -8398.71505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10050, 136 Adsorbate Molecules, Total Energy: -8393.50472 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 10060, 136 Adsorbate Molecules, Total Energy: -7913.00780 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 10070, 135 Adsorbate Molecules, Total Energy: -8039.32798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10080, 135 Adsorbate Molecules, Total Energy: -7837.75904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10090, 135 Adsorbate Molecules, Total Energy: -7454.16181 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10100, 135 Adsorbate Molecules, Total Energy: -7509.70057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10110, 134 Adsorbate Molecules, Total Energy: -6239.73647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10120, 134 Adsorbate Molecules, Total Energy: -6014.99365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10130, 134 Adsorbate Molecules, Total Energy: -5991.82143 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10140, 133 Adsorbate Molecules, Total Energy: -6452.12965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 10150, 133 Adsorbate Molecules, Total Energy: -6472.42177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 10160, 133 Adsorbate Molecules, Total Energy: -6498.66818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 10170, 134 Adsorbate Molecules, Total Energy: -6283.54108 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10180, 135 Adsorbate Molecules, Total Energy: -5704.66453 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10190, 135 Adsorbate Molecules, Total Energy: -6292.95419 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10200, 135 Adsorbate Molecules, Total Energy: -6398.69462 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10210, 135 Adsorbate Molecules, Total Energy: -6422.10636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10220, 136 Adsorbate Molecules, Total Energy: -6217.83456 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 10230, 135 Adsorbate Molecules, Total Energy: -6186.86951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10240, 135 Adsorbate Molecules, Total Energy: -5843.94534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10250, 134 Adsorbate Molecules, Total Energy: -5785.80291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10260, 134 Adsorbate Molecules, Total Energy: -5714.31951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10270, 134 Adsorbate Molecules, Total Energy: -5512.02857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10280, 133 Adsorbate Molecules, Total Energy: -5549.14126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 10290, 134 Adsorbate Molecules, Total Energy: -5648.86491 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10300, 136 Adsorbate Molecules, Total Energy: -5235.24685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 10310, 136 Adsorbate Molecules, Total Energy: -4800.86956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 10320, 136 Adsorbate Molecules, Total Energy: -4793.09491 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 10330, 137 Adsorbate Molecules, Total Energy: -4864.20378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 10340, 138 Adsorbate Molecules, Total Energy: -4812.57178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 10350, 137 Adsorbate Molecules, Total Energy: -4550.22795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 10360, 138 Adsorbate Molecules, Total Energy: -4324.47988 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 10370, 138 Adsorbate Molecules, Total Energy: -4268.46932 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 10380, 138 Adsorbate Molecules, Total Energy: -4775.16503 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 10390, 137 Adsorbate Molecules, Total Energy: -5360.17121 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 10400, 138 Adsorbate Molecules, Total Energy: -5377.69414 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 10410, 137 Adsorbate Molecules, Total Energy: -5395.82229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 10420, 136 Adsorbate Molecules, Total Energy: -5788.79272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 10430, 136 Adsorbate Molecules, Total Energy: -6399.78577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 10440, 135 Adsorbate Molecules, Total Energy: -6487.41275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 10450, 134 Adsorbate Molecules, Total Energy: -5582.05879 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 10460, 131 Adsorbate Molecules, Total Energy: -5492.52488 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 10470, 131 Adsorbate Molecules, Total Energy: -5535.11254 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 10480, 131 Adsorbate Molecules, Total Energy: -5587.36424 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 10490, 131 Adsorbate Molecules, Total Energy: -5281.79659 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 10500, 131 Adsorbate Molecules, Total Energy: -5085.70253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 10510, 130 Adsorbate Molecules, Total Energy: -5478.98950 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 10520, 130 Adsorbate Molecules, Total Energy: -5470.63511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 10530, 129 Adsorbate Molecules, Total Energy: -5474.42595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 10540, 130 Adsorbate Molecules, Total Energy: -5660.06428 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 10550, 130 Adsorbate Molecules, Total Energy: -5902.96788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 10560, 131 Adsorbate Molecules, Total Energy: -5977.21404 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 10570, 130 Adsorbate Molecules, Total Energy: -6308.24878 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 10580, 129 Adsorbate Molecules, Total Energy: -6495.75084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 10590, 129 Adsorbate Molecules, Total Energy: -6065.18416 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 10600, 129 Adsorbate Molecules, Total Energy: -5707.87920 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 10610, 128 Adsorbate Molecules, Total Energy: -5981.88780 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 10620, 127 Adsorbate Molecules, Total Energy: -6027.62547 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 10630, 127 Adsorbate Molecules, Total Energy: -5993.81497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 10640, 125 Adsorbate Molecules, Total Energy: -5983.71402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 10650, 125 Adsorbate Molecules, Total Energy: -5954.61317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 10660, 126 Adsorbate Molecules, Total Energy: -5910.21049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 10670, 127 Adsorbate Molecules, Total Energy: -5943.13330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 10680, 128 Adsorbate Molecules, Total Energy: -5962.43469 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 10690, 128 Adsorbate Molecules, Total Energy: -6571.26619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 10700, 128 Adsorbate Molecules, Total Energy: -6864.84640 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 10710, 125 Adsorbate Molecules, Total Energy: -6807.54091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 10720, 126 Adsorbate Molecules, Total Energy: -6725.09441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 10730, 127 Adsorbate Molecules, Total Energy: -6702.84401 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 10740, 125 Adsorbate Molecules, Total Energy: -6582.08653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 10750, 123 Adsorbate Molecules, Total Energy: -6066.72859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 10760, 122 Adsorbate Molecules, Total Energy: -5845.45961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 10770, 124 Adsorbate Molecules, Total Energy: -5768.95245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 10780, 124 Adsorbate Molecules, Total Energy: -5837.30046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 10790, 123 Adsorbate Molecules, Total Energy: -5689.26371 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 10800, 124 Adsorbate Molecules, Total Energy: -5386.82175 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 10810, 123 Adsorbate Molecules, Total Energy: -5137.44348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 10820, 123 Adsorbate Molecules, Total Energy: -5320.21479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 10830, 122 Adsorbate Molecules, Total Energy: -4862.53207 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 10840, 121 Adsorbate Molecules, Total Energy: -4137.64918 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 10850, 123 Adsorbate Molecules, Total Energy: -4819.20171 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 10860, 122 Adsorbate Molecules, Total Energy: -4809.54269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 10870, 122 Adsorbate Molecules, Total Energy: -4763.36005 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 10880, 120 Adsorbate Molecules, Total Energy: -4594.22768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 10890, 119 Adsorbate Molecules, Total Energy: -4606.16518 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 10900, 118 Adsorbate Molecules, Total Energy: -4656.32623 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 10910, 119 Adsorbate Molecules, Total Energy: -4912.63823 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 10920, 118 Adsorbate Molecules, Total Energy: -4497.53378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 10930, 118 Adsorbate Molecules, Total Energy: -4522.11045 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 10940, 116 Adsorbate Molecules, Total Energy: -3934.89548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 10950, 116 Adsorbate Molecules, Total Energy: -4031.73609 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 10960, 115 Adsorbate Molecules, Total Energy: -4059.59903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 10970, 115 Adsorbate Molecules, Total Energy: -4435.91726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 10980, 112 Adsorbate Molecules, Total Energy: -4563.44192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 10990, 114 Adsorbate Molecules, Total Energy: -4369.24891 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 11000, 115 Adsorbate Molecules, Total Energy: -4285.70368 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 11010, 116 Adsorbate Molecules, Total Energy: -4152.76536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 11020, 116 Adsorbate Molecules, Total Energy: -4016.13612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 11030, 116 Adsorbate Molecules, Total Energy: -4118.35021 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 11040, 116 Adsorbate Molecules, Total Energy: -4245.79673 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 11050, 114 Adsorbate Molecules, Total Energy: -4520.50496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 11060, 115 Adsorbate Molecules, Total Energy: -4559.51711 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 11070, 114 Adsorbate Molecules, Total Energy: -4431.78339 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 11080, 115 Adsorbate Molecules, Total Energy: -4444.12890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 11090, 116 Adsorbate Molecules, Total Energy: -4466.26123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 11100, 117 Adsorbate Molecules, Total Energy: -4410.72089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 11110, 118 Adsorbate Molecules, Total Energy: -4301.04065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 11120, 118 Adsorbate Molecules, Total Energy: -4497.43582 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 11130, 118 Adsorbate Molecules, Total Energy: -4642.09660 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 11140, 120 Adsorbate Molecules, Total Energy: -4938.95817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11150, 119 Adsorbate Molecules, Total Energy: -5241.14425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 11160, 118 Adsorbate Molecules, Total Energy: -5235.27486 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 11170, 119 Adsorbate Molecules, Total Energy: -5300.16279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 11180, 120 Adsorbate Molecules, Total Energy: -5324.67279 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11190, 121 Adsorbate Molecules, Total Energy: -5405.46565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11200, 121 Adsorbate Molecules, Total Energy: -5477.63296 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11210, 122 Adsorbate Molecules, Total Energy: -5227.31511 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11220, 122 Adsorbate Molecules, Total Energy: -5405.81192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11230, 120 Adsorbate Molecules, Total Energy: -5006.22982 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11240, 121 Adsorbate Molecules, Total Energy: -5051.17553 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11250, 122 Adsorbate Molecules, Total Energy: -5126.51199 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11260, 122 Adsorbate Molecules, Total Energy: -5162.95625 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11270, 122 Adsorbate Molecules, Total Energy: -6080.29198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11280, 122 Adsorbate Molecules, Total Energy: -6246.41034 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11290, 122 Adsorbate Molecules, Total Energy: -6427.74687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11300, 121 Adsorbate Molecules, Total Energy: -6407.38487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11310, 122 Adsorbate Molecules, Total Energy: -6405.76974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11320, 124 Adsorbate Molecules, Total Energy: -7033.04800 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11330, 122 Adsorbate Molecules, Total Energy: -7071.55964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11340, 121 Adsorbate Molecules, Total Energy: -6454.51546 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11350, 121 Adsorbate Molecules, Total Energy: -7147.38289 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11360, 121 Adsorbate Molecules, Total Energy: -6316.03508 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11370, 121 Adsorbate Molecules, Total Energy: -6537.20837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11380, 119 Adsorbate Molecules, Total Energy: -7157.68389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 11390, 119 Adsorbate Molecules, Total Energy: -7202.10710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 11400, 119 Adsorbate Molecules, Total Energy: -7175.10366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 11410, 119 Adsorbate Molecules, Total Energy: -8404.18368 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 11420, 119 Adsorbate Molecules, Total Energy: -8395.52027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 11430, 121 Adsorbate Molecules, Total Energy: -8390.07132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11440, 123 Adsorbate Molecules, Total Energy: -8641.17180 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11450, 125 Adsorbate Molecules, Total Energy: -8953.95774 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 11460, 125 Adsorbate Molecules, Total Energy: -9005.47629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 11470, 124 Adsorbate Molecules, Total Energy: -9037.52295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11480, 124 Adsorbate Molecules, Total Energy: -9078.51475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11490, 124 Adsorbate Molecules, Total Energy: -7567.33579 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11500, 124 Adsorbate Molecules, Total Energy: -7281.10531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11510, 125 Adsorbate Molecules, Total Energy: -7611.54981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 11520, 124 Adsorbate Molecules, Total Energy: -7501.34669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11530, 124 Adsorbate Molecules, Total Energy: -7333.44107 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11540, 124 Adsorbate Molecules, Total Energy: -6735.24825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11550, 125 Adsorbate Molecules, Total Energy: -6753.58382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 11560, 124 Adsorbate Molecules, Total Energy: -6987.51320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11570, 123 Adsorbate Molecules, Total Energy: -6840.03446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11580, 123 Adsorbate Molecules, Total Energy: -6955.93759 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11590, 122 Adsorbate Molecules, Total Energy: -7268.76441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11600, 120 Adsorbate Molecules, Total Energy: -6783.90470 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11610, 121 Adsorbate Molecules, Total Energy: -7216.77596 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11620, 121 Adsorbate Molecules, Total Energy: -7042.74506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11630, 120 Adsorbate Molecules, Total Energy: -7027.71047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11640, 120 Adsorbate Molecules, Total Energy: -6991.75538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11650, 122 Adsorbate Molecules, Total Energy: -7609.37469 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11660, 122 Adsorbate Molecules, Total Energy: -7975.56693 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11670, 122 Adsorbate Molecules, Total Energy: -7901.43186 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11680, 121 Adsorbate Molecules, Total Energy: -7980.58078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11690, 120 Adsorbate Molecules, Total Energy: -7224.57628 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11700, 121 Adsorbate Molecules, Total Energy: -6904.50498 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11710, 122 Adsorbate Molecules, Total Energy: -6865.58670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11720, 122 Adsorbate Molecules, Total Energy: -7002.55703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11730, 122 Adsorbate Molecules, Total Energy: -6884.18721 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11740, 121 Adsorbate Molecules, Total Energy: -6557.29534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11750, 122 Adsorbate Molecules, Total Energy: -6901.77455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11760, 119 Adsorbate Molecules, Total Energy: -6911.37635 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 11770, 120 Adsorbate Molecules, Total Energy: -6681.89200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11780, 122 Adsorbate Molecules, Total Energy: -6714.78971 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11790, 121 Adsorbate Molecules, Total Energy: -6323.53830 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11800, 120 Adsorbate Molecules, Total Energy: -6348.05084 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11810, 120 Adsorbate Molecules, Total Energy: -6233.43270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 11820, 121 Adsorbate Molecules, Total Energy: -6240.63733 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11830, 121 Adsorbate Molecules, Total Energy: -6277.87160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11840, 122 Adsorbate Molecules, Total Energy: -6050.98401 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11850, 123 Adsorbate Molecules, Total Energy: -6263.92619 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11860, 124 Adsorbate Molecules, Total Energy: -6100.51301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 11870, 125 Adsorbate Molecules, Total Energy: -5570.24690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 11880, 123 Adsorbate Molecules, Total Energy: -5863.96224 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11890, 123 Adsorbate Molecules, Total Energy: -5855.39284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11900, 122 Adsorbate Molecules, Total Energy: -5858.24674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11910, 122 Adsorbate Molecules, Total Energy: -5841.51630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 11920, 123 Adsorbate Molecules, Total Energy: -5552.97340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11930, 123 Adsorbate Molecules, Total Energy: -5155.03965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11940, 123 Adsorbate Molecules, Total Energy: -5298.74373 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11950, 121 Adsorbate Molecules, Total Energy: -5387.28496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11960, 121 Adsorbate Molecules, Total Energy: -5706.13459 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11970, 121 Adsorbate Molecules, Total Energy: -5543.88194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 11980, 123 Adsorbate Molecules, Total Energy: -6121.10991 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 11990, 125 Adsorbate Molecules, Total Energy: -5708.47365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12000, 125 Adsorbate Molecules, Total Energy: -5725.89060 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12010, 125 Adsorbate Molecules, Total Energy: -5859.06690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12020, 126 Adsorbate Molecules, Total Energy: -5916.50163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12030, 126 Adsorbate Molecules, Total Energy: -6287.54192 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12040, 126 Adsorbate Molecules, Total Energy: -6528.22322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12050, 126 Adsorbate Molecules, Total Energy: -5710.38717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12060, 125 Adsorbate Molecules, Total Energy: -5424.14366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12070, 128 Adsorbate Molecules, Total Energy: -5954.55352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12080, 128 Adsorbate Molecules, Total Energy: -5996.36605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12090, 128 Adsorbate Molecules, Total Energy: -6311.64425 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12100, 128 Adsorbate Molecules, Total Energy: -6183.13701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12110, 127 Adsorbate Molecules, Total Energy: -6543.36936 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12120, 127 Adsorbate Molecules, Total Energy: -6668.09270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12130, 127 Adsorbate Molecules, Total Energy: -7096.14155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12140, 128 Adsorbate Molecules, Total Energy: -6993.59281 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12150, 128 Adsorbate Molecules, Total Energy: -6919.95009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12160, 128 Adsorbate Molecules, Total Energy: -6802.38905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12170, 126 Adsorbate Molecules, Total Energy: -6689.30437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12180, 125 Adsorbate Molecules, Total Energy: -6566.01231 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12190, 125 Adsorbate Molecules, Total Energy: -6535.13095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12200, 129 Adsorbate Molecules, Total Energy: -6203.79366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12210, 129 Adsorbate Molecules, Total Energy: -5876.75639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12220, 129 Adsorbate Molecules, Total Energy: -5880.60057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12230, 127 Adsorbate Molecules, Total Energy: -5771.25809 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12240, 126 Adsorbate Molecules, Total Energy: -6002.83095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12250, 126 Adsorbate Molecules, Total Energy: -6552.77419 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12260, 126 Adsorbate Molecules, Total Energy: -6498.39530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12270, 126 Adsorbate Molecules, Total Energy: -6517.31872 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12280, 125 Adsorbate Molecules, Total Energy: -6341.19359 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12290, 126 Adsorbate Molecules, Total Energy: -6634.98094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12300, 126 Adsorbate Molecules, Total Energy: -6593.07941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12310, 125 Adsorbate Molecules, Total Energy: -6321.86860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12320, 124 Adsorbate Molecules, Total Energy: -6257.93611 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 12330, 126 Adsorbate Molecules, Total Energy: -7023.01056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12340, 125 Adsorbate Molecules, Total Energy: -7497.98448 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12350, 125 Adsorbate Molecules, Total Energy: -7612.02958 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12360, 126 Adsorbate Molecules, Total Energy: -7522.68643 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12370, 124 Adsorbate Molecules, Total Energy: -7098.36668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 12380, 124 Adsorbate Molecules, Total Energy: -6580.85436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 12390, 125 Adsorbate Molecules, Total Energy: -6957.11637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12400, 124 Adsorbate Molecules, Total Energy: -6987.07966 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 12410, 124 Adsorbate Molecules, Total Energy: -7010.03403 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 12420, 125 Adsorbate Molecules, Total Energy: -6832.79282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12430, 126 Adsorbate Molecules, Total Energy: -7023.26382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12440, 127 Adsorbate Molecules, Total Energy: -7802.22120 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12450, 127 Adsorbate Molecules, Total Energy: -8057.63831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12460, 127 Adsorbate Molecules, Total Energy: -7448.18019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12470, 127 Adsorbate Molecules, Total Energy: -7013.73421 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12480, 127 Adsorbate Molecules, Total Energy: -7304.61475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12490, 129 Adsorbate Molecules, Total Energy: -7523.56926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12500, 130 Adsorbate Molecules, Total Energy: -7650.20741 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 12510, 128 Adsorbate Molecules, Total Energy: -7565.39956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12520, 129 Adsorbate Molecules, Total Energy: -7867.14724 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12530, 129 Adsorbate Molecules, Total Energy: -7782.56057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12540, 129 Adsorbate Molecules, Total Energy: -7787.86864 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12550, 129 Adsorbate Molecules, Total Energy: -7782.95400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12560, 127 Adsorbate Molecules, Total Energy: -7541.42903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12570, 127 Adsorbate Molecules, Total Energy: -8016.92575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12580, 127 Adsorbate Molecules, Total Energy: -7995.84015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12590, 128 Adsorbate Molecules, Total Energy: -8346.10131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12600, 129 Adsorbate Molecules, Total Energy: -8374.77421 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12610, 128 Adsorbate Molecules, Total Energy: -8614.98436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12620, 126 Adsorbate Molecules, Total Energy: -8204.09272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12630, 126 Adsorbate Molecules, Total Energy: -7965.15445 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12640, 124 Adsorbate Molecules, Total Energy: -8009.32121 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 12650, 124 Adsorbate Molecules, Total Energy: -7815.52778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 12660, 126 Adsorbate Molecules, Total Energy: -8433.52334 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12670, 125 Adsorbate Molecules, Total Energy: -8296.32548 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12680, 125 Adsorbate Molecules, Total Energy: -8530.07262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 12690, 127 Adsorbate Molecules, Total Energy: -8862.88566 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12700, 126 Adsorbate Molecules, Total Energy: -8479.30181 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12710, 126 Adsorbate Molecules, Total Energy: -8730.59852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 12720, 127 Adsorbate Molecules, Total Energy: -9578.64612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12730, 129 Adsorbate Molecules, Total Energy: -9949.65161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12740, 129 Adsorbate Molecules, Total Energy: -10185.13081 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12750, 127 Adsorbate Molecules, Total Energy: -9974.99893 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12760, 129 Adsorbate Molecules, Total Energy: -10355.09886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12770, 130 Adsorbate Molecules, Total Energy: -10415.35196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 12780, 128 Adsorbate Molecules, Total Energy: -10426.75798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12790, 127 Adsorbate Molecules, Total Energy: -9928.45677 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12800, 127 Adsorbate Molecules, Total Energy: -9770.47329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12810, 127 Adsorbate Molecules, Total Energy: -9237.89082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12820, 128 Adsorbate Molecules, Total Energy: -9067.89670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12830, 128 Adsorbate Molecules, Total Energy: -9061.56038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12840, 127 Adsorbate Molecules, Total Energy: -8595.33106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12850, 128 Adsorbate Molecules, Total Energy: -9002.38641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12860, 128 Adsorbate Molecules, Total Energy: -8875.93455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12870, 129 Adsorbate Molecules, Total Energy: -9158.03522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 12880, 127 Adsorbate Molecules, Total Energy: -8024.51158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12890, 127 Adsorbate Molecules, Total Energy: -7885.56140 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 12900, 128 Adsorbate Molecules, Total Energy: -8380.60963 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 12910, 130 Adsorbate Molecules, Total Energy: -8516.32137 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 12920, 131 Adsorbate Molecules, Total Energy: -8524.89750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 12930, 132 Adsorbate Molecules, Total Energy: -8043.55080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 12940, 132 Adsorbate Molecules, Total Energy: -7914.68921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 12950, 131 Adsorbate Molecules, Total Energy: -8560.70670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 12960, 131 Adsorbate Molecules, Total Energy: -8038.99378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 12970, 131 Adsorbate Molecules, Total Energy: -8407.10890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 12980, 132 Adsorbate Molecules, Total Energy: -8443.46673 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 12990, 132 Adsorbate Molecules, Total Energy: -8456.41431 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 13000, 132 Adsorbate Molecules, Total Energy: -7744.64422 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 13010, 132 Adsorbate Molecules, Total Energy: -7733.67657 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 13020, 132 Adsorbate Molecules, Total Energy: -7748.63056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 13030, 131 Adsorbate Molecules, Total Energy: -7794.18862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 13040, 131 Adsorbate Molecules, Total Energy: -7918.19743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 13050, 130 Adsorbate Molecules, Total Energy: -7540.94454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 13060, 131 Adsorbate Molecules, Total Energy: -7664.04626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 13070, 130 Adsorbate Molecules, Total Energy: -7773.94177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 13080, 128 Adsorbate Molecules, Total Energy: -6963.10540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 13090, 128 Adsorbate Molecules, Total Energy: -6937.18985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 13100, 126 Adsorbate Molecules, Total Energy: -7111.08382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 13110, 126 Adsorbate Molecules, Total Energy: -7622.16471 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 13120, 127 Adsorbate Molecules, Total Energy: -7385.41122 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 13130, 128 Adsorbate Molecules, Total Energy: -7355.39942 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 13140, 128 Adsorbate Molecules, Total Energy: -7581.01808 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 13150, 127 Adsorbate Molecules, Total Energy: -7416.58655 || Component 0 [Empty-Box.cif], 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128 Adsorbate Molecules, Total Energy: -7909.88744 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 14260, 129 Adsorbate Molecules, Total Energy: -8061.50565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 14270, 131 Adsorbate Molecules, Total Energy: -8503.43330 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 14280, 132 Adsorbate Molecules, Total Energy: -8573.44284 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 14290, 133 Adsorbate Molecules, Total Energy: -8200.32923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 14300, 133 Adsorbate Molecules, Total Energy: -8916.24347 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 14310, 132 Adsorbate 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1 Molecules || Component 1 [CO2], 144 Molecules || +INITIALIZATION Cycle: 15350, 145 Adsorbate Molecules, Total Energy: -9183.80884 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 15360, 143 Adsorbate Molecules, Total Energy: -8686.68361 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 15370, 142 Adsorbate Molecules, Total Energy: -8575.95990 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 15380, 142 Adsorbate Molecules, Total Energy: -9171.64524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 142 Molecules || +INITIALIZATION Cycle: 15390, 141 Adsorbate Molecules, Total Energy: -9208.90617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 141 Molecules || +INITIALIZATION Cycle: 15400, 140 Adsorbate Molecules, Total Energy: -8843.36498 || Component 0 [Empty-Box.cif], 1 Molecules || 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|| +INITIALIZATION Cycle: 15590, 145 Adsorbate Molecules, Total Energy: -9588.73825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 15600, 145 Adsorbate Molecules, Total Energy: -9094.78765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 145 Molecules || +INITIALIZATION Cycle: 15610, 143 Adsorbate Molecules, Total Energy: -8915.88017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 15620, 143 Adsorbate Molecules, Total Energy: -8175.38593 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 15630, 143 Adsorbate Molecules, Total Energy: -8037.68483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || +INITIALIZATION Cycle: 15640, 143 Adsorbate Molecules, Total Energy: -8211.19125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 143 Molecules || 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135 Adsorbate Molecules, Total Energy: -7604.31242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 15780, 136 Adsorbate Molecules, Total Energy: -7727.51033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 15790, 135 Adsorbate Molecules, Total Energy: -7353.43169 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 15800, 136 Adsorbate Molecules, Total Energy: -8095.12778 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 15810, 137 Adsorbate Molecules, Total Energy: -8033.74956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 15820, 137 Adsorbate Molecules, Total Energy: -7995.89731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 15830, 138 Adsorbate 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1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16140, 140 Adsorbate Molecules, Total Energy: -8144.18490 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 140 Molecules || +INITIALIZATION Cycle: 16150, 138 Adsorbate Molecules, Total Energy: -8220.82257 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 16160, 136 Adsorbate Molecules, Total Energy: -8453.22644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16170, 137 Adsorbate Molecules, Total Energy: -8479.93638 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16180, 137 Adsorbate Molecules, Total Energy: -8695.32148 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16190, 138 Adsorbate Molecules, Total Energy: -9162.72468 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 16200, 137 Adsorbate Molecules, Total Energy: -8426.82218 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16210, 137 Adsorbate Molecules, Total Energy: -8675.08821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16220, 137 Adsorbate Molecules, Total Energy: -7989.23396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16230, 136 Adsorbate Molecules, Total Energy: -7958.87163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16240, 136 Adsorbate Molecules, Total Energy: -8173.58573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16250, 136 Adsorbate Molecules, Total Energy: -8315.73967 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 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Molecules || +INITIALIZATION Cycle: 16320, 134 Adsorbate Molecules, Total Energy: -7934.43847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 16330, 135 Adsorbate Molecules, Total Energy: -8131.98921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16340, 132 Adsorbate Molecules, Total Energy: -7161.21801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 16350, 134 Adsorbate Molecules, Total Energy: -7068.98536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 16360, 133 Adsorbate Molecules, Total Energy: -6467.50226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 16370, 134 Adsorbate Molecules, Total Energy: -6509.21325 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 16380, 133 Adsorbate Molecules, Total Energy: -6284.32715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 16390, 134 Adsorbate Molecules, Total Energy: -6647.78992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 16400, 136 Adsorbate Molecules, Total Energy: -7165.86996 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16410, 137 Adsorbate Molecules, Total Energy: -7450.83974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16420, 137 Adsorbate Molecules, Total Energy: -7394.49129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16430, 138 Adsorbate Molecules, Total Energy: -7229.80307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION 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135 Adsorbate Molecules, Total Energy: -8516.30850 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16510, 136 Adsorbate Molecules, Total Energy: -8188.53649 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16520, 135 Adsorbate Molecules, Total Energy: -7534.57914 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16530, 137 Adsorbate Molecules, Total Energy: -7658.11446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16540, 138 Adsorbate Molecules, Total Energy: -7707.95793 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 16550, 137 Adsorbate Molecules, Total Energy: -7636.84241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16560, 136 Adsorbate Molecules, Total Energy: -7684.48634 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16570, 137 Adsorbate Molecules, Total Energy: -7768.45365 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16580, 137 Adsorbate Molecules, Total Energy: -7847.24958 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16590, 137 Adsorbate Molecules, Total Energy: -7737.52885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16600, 138 Adsorbate Molecules, Total Energy: -7742.07840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 16610, 138 Adsorbate Molecules, Total Energy: -8218.15784 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 16620, 138 Adsorbate Molecules, Total Energy: -8218.63603 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 16630, 138 Adsorbate Molecules, Total Energy: -8126.05432 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 16640, 138 Adsorbate Molecules, Total Energy: -7726.47767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 138 Molecules || +INITIALIZATION Cycle: 16650, 137 Adsorbate Molecules, Total Energy: -7757.51080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16660, 135 Adsorbate Molecules, Total Energy: -7107.98442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16670, 136 Adsorbate Molecules, Total Energy: -7294.09123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16680, 137 Adsorbate Molecules, Total Energy: -7662.95229 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 137 Molecules || +INITIALIZATION Cycle: 16690, 136 Adsorbate Molecules, Total Energy: -7287.25297 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16700, 136 Adsorbate Molecules, Total Energy: -7060.01877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16710, 136 Adsorbate Molecules, Total Energy: -6873.70795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16720, 136 Adsorbate Molecules, Total Energy: -7025.95402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16730, 135 Adsorbate Molecules, Total Energy: -6944.21573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16740, 135 Adsorbate Molecules, Total Energy: -6819.65840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16750, 136 Adsorbate Molecules, Total Energy: -6645.14023 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 136 Molecules || +INITIALIZATION Cycle: 16760, 135 Adsorbate Molecules, Total Energy: -6464.07253 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16770, 135 Adsorbate Molecules, Total Energy: -6562.58863 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16780, 135 Adsorbate Molecules, Total Energy: -6685.67804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16790, 135 Adsorbate Molecules, Total Energy: -6673.03391 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16800, 135 Adsorbate Molecules, Total Energy: -6675.51176 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16810, 135 Adsorbate Molecules, Total Energy: -6900.53206 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16820, 135 Adsorbate Molecules, Total Energy: -7055.21956 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 135 Molecules || +INITIALIZATION Cycle: 16830, 134 Adsorbate Molecules, Total Energy: -6759.66377 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 16840, 134 Adsorbate Molecules, Total Energy: -6718.85969 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 134 Molecules || +INITIALIZATION Cycle: 16850, 133 Adsorbate Molecules, Total Energy: -6418.97454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 133 Molecules || +INITIALIZATION Cycle: 16860, 132 Adsorbate Molecules, Total Energy: -6602.94857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 16870, 131 Adsorbate Molecules, Total Energy: -6998.96616 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 16880, 130 Adsorbate Molecules, Total Energy: -6145.19531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 16890, 130 Adsorbate Molecules, Total Energy: -6309.20379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 16900, 129 Adsorbate Molecules, Total Energy: -6509.49852 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 16910, 128 Adsorbate Molecules, Total Energy: -5955.48430 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 16920, 128 Adsorbate Molecules, Total Energy: -6431.75159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 16930, 127 Adsorbate Molecules, Total Energy: -5985.12481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 16940, 127 Adsorbate Molecules, Total Energy: -6905.25117 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 16950, 129 Adsorbate Molecules, Total Energy: -7001.73536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 16960, 130 Adsorbate Molecules, Total Energy: -7346.19410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 16970, 130 Adsorbate Molecules, Total Energy: -7393.29758 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 16980, 129 Adsorbate Molecules, Total Energy: -7654.86396 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 16990, 129 Adsorbate Molecules, Total Energy: -7344.56207 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 17000, 128 Adsorbate Molecules, Total Energy: -6899.81644 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 17010, 129 Adsorbate Molecules, Total Energy: -6869.47994 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 17020, 129 Adsorbate Molecules, Total Energy: -7158.69674 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 17030, 131 Adsorbate Molecules, Total Energy: -7449.95738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 17040, 131 Adsorbate Molecules, Total Energy: -6969.83543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +INITIALIZATION Cycle: 17050, 132 Adsorbate Molecules, Total Energy: -6836.79728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +INITIALIZATION Cycle: 17060, 129 Adsorbate Molecules, Total Energy: -6106.89754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 17070, 129 Adsorbate Molecules, Total Energy: -6138.60851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 17080, 130 Adsorbate Molecules, Total Energy: -5953.76671 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 17090, 129 Adsorbate Molecules, Total Energy: -6059.04259 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +INITIALIZATION Cycle: 17100, 127 Adsorbate Molecules, Total Energy: -6390.30857 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 17110, 127 Adsorbate Molecules, Total Energy: -6918.31090 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 17120, 127 Adsorbate Molecules, Total Energy: -6684.78132 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 17130, 128 Adsorbate Molecules, Total Energy: -6363.74062 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 17140, 130 Adsorbate Molecules, Total Energy: -6414.36436 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 17150, 130 Adsorbate Molecules, Total Energy: -6282.51320 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 17160, 130 Adsorbate Molecules, Total Energy: -6382.48626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 17170, 130 Adsorbate Molecules, Total Energy: -6292.79412 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +INITIALIZATION Cycle: 17180, 127 Adsorbate Molecules, Total Energy: -6117.25280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 17190, 126 Adsorbate Molecules, Total Energy: -5540.66393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17200, 128 Adsorbate Molecules, Total Energy: -5819.75940 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 17210, 128 Adsorbate Molecules, Total Energy: -6074.73270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 17220, 126 Adsorbate Molecules, Total Energy: -5334.16799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17230, 126 Adsorbate Molecules, Total Energy: -6096.37670 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17240, 126 Adsorbate Molecules, Total Energy: -6055.14307 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17250, 126 Adsorbate Molecules, Total Energy: -5940.76799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17260, 125 Adsorbate Molecules, Total Energy: -6029.01282 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17270, 125 Adsorbate Molecules, Total Energy: -6283.27317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17280, 126 Adsorbate Molecules, Total Energy: -6414.09262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17290, 126 Adsorbate Molecules, Total Energy: -6526.79999 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17300, 128 Adsorbate Molecules, Total Energy: -6540.55302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 17310, 128 Adsorbate Molecules, Total Energy: -6858.06541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 17320, 126 Adsorbate Molecules, Total Energy: -6897.72706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17330, 125 Adsorbate Molecules, Total Energy: -6790.44304 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17340, 124 Adsorbate Molecules, Total Energy: -6671.11122 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17350, 123 Adsorbate Molecules, Total Energy: -6121.01136 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 17360, 123 Adsorbate Molecules, Total Energy: -6250.01046 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 17370, 125 Adsorbate Molecules, Total Energy: -6725.24699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17380, 125 Adsorbate Molecules, Total Energy: -6737.00496 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17390, 125 Adsorbate Molecules, Total Energy: -6516.66916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17400, 125 Adsorbate Molecules, Total Energy: -7020.33369 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17410, 123 Adsorbate Molecules, Total Energy: -7151.20587 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 17420, 124 Adsorbate Molecules, Total Energy: -7834.14094 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17430, 123 Adsorbate Molecules, Total Energy: -7878.87041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 17440, 120 Adsorbate Molecules, Total Energy: -7601.44311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 17450, 120 Adsorbate Molecules, Total Energy: -7866.63959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 17460, 121 Adsorbate Molecules, Total Energy: -7781.09682 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 17470, 121 Adsorbate Molecules, Total Energy: -8095.72923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 17480, 124 Adsorbate Molecules, Total Energy: -8366.64201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17490, 124 Adsorbate Molecules, Total Energy: -8445.30715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17500, 124 Adsorbate Molecules, Total Energy: -8234.15198 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17510, 124 Adsorbate Molecules, Total Energy: -7613.23718 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17520, 125 Adsorbate Molecules, Total Energy: -7313.91335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17530, 124 Adsorbate Molecules, Total Energy: -7301.98959 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17540, 122 Adsorbate Molecules, Total Energy: -7244.61768 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 17550, 121 Adsorbate Molecules, Total Energy: -7119.43174 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 17560, 122 Adsorbate Molecules, Total Energy: -7663.10799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 17570, 122 Adsorbate Molecules, Total Energy: -7769.73798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 17580, 121 Adsorbate Molecules, Total Energy: -7250.11043 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 17590, 123 Adsorbate Molecules, Total Energy: -7455.70846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 17600, 124 Adsorbate Molecules, Total Energy: -7297.07301 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17610, 124 Adsorbate Molecules, Total Energy: -7304.74534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17620, 125 Adsorbate Molecules, Total Energy: -6951.35814 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17630, 125 Adsorbate Molecules, Total Energy: -6831.54061 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17640, 125 Adsorbate Molecules, Total Energy: -7735.05389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17650, 124 Adsorbate Molecules, Total Energy: -7785.59626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17660, 124 Adsorbate Molecules, Total Energy: -8523.48886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17670, 125 Adsorbate Molecules, Total Energy: -8117.72710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17680, 124 Adsorbate Molecules, Total Energy: -8239.64688 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17690, 125 Adsorbate Molecules, Total Energy: -8948.44691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17700, 124 Adsorbate Molecules, Total Energy: -8229.20242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17710, 125 Adsorbate Molecules, Total Energy: -8295.38972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17720, 124 Adsorbate Molecules, Total Energy: -8614.36802 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17730, 123 Adsorbate Molecules, Total Energy: -8497.85385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 17740, 124 Adsorbate Molecules, Total Energy: -8672.10298 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17750, 125 Adsorbate Molecules, Total Energy: -8634.49095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17760, 124 Adsorbate Molecules, Total Energy: -8557.86885 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17770, 124 Adsorbate Molecules, Total Energy: -8476.71129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17780, 126 Adsorbate Molecules, Total Energy: -8488.49945 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17790, 126 Adsorbate Molecules, Total Energy: -8167.53840 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17800, 125 Adsorbate Molecules, Total Energy: -8166.73491 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17810, 125 Adsorbate Molecules, Total Energy: -8680.30589 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17820, 125 Adsorbate Molecules, Total Energy: -8518.27178 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17830, 125 Adsorbate Molecules, Total Energy: -8811.02265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17840, 125 Adsorbate Molecules, Total Energy: -8805.17311 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17850, 125 Adsorbate Molecules, Total Energy: -7987.72349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17860, 124 Adsorbate Molecules, Total Energy: -8222.27765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17870, 125 Adsorbate Molecules, Total Energy: -8185.19962 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17880, 126 Adsorbate Molecules, Total Energy: -8472.86317 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17890, 126 Adsorbate Molecules, Total Energy: -8375.49524 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17900, 124 Adsorbate Molecules, Total Energy: -8058.41127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 17910, 125 Adsorbate Molecules, Total Energy: -7840.39385 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 17920, 127 Adsorbate Molecules, Total Energy: -7873.53172 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 17930, 126 Adsorbate Molecules, Total Energy: -8457.23952 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17940, 126 Adsorbate Molecules, Total Energy: -8514.96397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17950, 126 Adsorbate Molecules, Total Energy: -8466.96362 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +INITIALIZATION Cycle: 17960, 127 Adsorbate Molecules, Total Energy: -8452.76119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 17970, 128 Adsorbate Molecules, Total Energy: -9183.44314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +INITIALIZATION Cycle: 17980, 127 Adsorbate Molecules, Total Energy: -8979.92200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +INITIALIZATION Cycle: 17990, 125 Adsorbate Molecules, Total Energy: -8321.01617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 18000, 125 Adsorbate Molecules, Total Energy: -8282.54354 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +INITIALIZATION Cycle: 18010, 122 Adsorbate Molecules, Total Energy: -7946.57067 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 18020, 122 Adsorbate Molecules, Total Energy: -7665.23209 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 18030, 123 Adsorbate Molecules, Total Energy: -7570.84756 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 18040, 123 Adsorbate Molecules, Total Energy: -7828.62222 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 18050, 123 Adsorbate Molecules, Total Energy: -8393.73131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 18060, 123 Adsorbate Molecules, Total Energy: -7977.98078 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 18070, 121 Adsorbate Molecules, Total Energy: -7920.77556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18080, 119 Adsorbate Molecules, Total Energy: -6514.20766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18090, 120 Adsorbate Molecules, Total Energy: -6279.82968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18100, 119 Adsorbate Molecules, Total Energy: -6030.63454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18110, 119 Adsorbate Molecules, Total Energy: -5688.08344 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18120, 119 Adsorbate Molecules, Total Energy: -5523.66182 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18130, 120 Adsorbate Molecules, Total Energy: -5692.33667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18140, 120 Adsorbate Molecules, Total Energy: -5562.63081 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18150, 119 Adsorbate Molecules, Total Energy: -5746.68268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18160, 120 Adsorbate Molecules, Total Energy: -5804.73276 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18170, 120 Adsorbate Molecules, Total Energy: -5807.47653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18180, 121 Adsorbate Molecules, Total Energy: -6072.95419 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18190, 121 Adsorbate Molecules, Total Energy: -5767.32217 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18200, 121 Adsorbate Molecules, Total Energy: -5761.22372 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18210, 121 Adsorbate Molecules, Total Energy: -5956.90194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18220, 121 Adsorbate Molecules, Total Energy: -5927.48207 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18230, 121 Adsorbate Molecules, Total Energy: -6343.59089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18240, 120 Adsorbate Molecules, Total Energy: -6136.15079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18250, 120 Adsorbate Molecules, Total Energy: -6103.04691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18260, 120 Adsorbate Molecules, Total Energy: -6088.87392 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18270, 121 Adsorbate Molecules, Total Energy: -6652.66364 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18280, 121 Adsorbate Molecules, Total Energy: -6727.77316 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18290, 120 Adsorbate Molecules, Total Energy: -6769.28047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18300, 120 Adsorbate Molecules, Total Energy: -6663.89145 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18310, 120 Adsorbate Molecules, Total Energy: -6361.72056 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18320, 119 Adsorbate Molecules, Total Energy: -6667.95510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18330, 120 Adsorbate Molecules, Total Energy: -6739.38530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18340, 119 Adsorbate Molecules, Total Energy: -6732.50766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18350, 117 Adsorbate Molecules, Total Energy: -5376.42578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18360, 117 Adsorbate Molecules, Total Energy: -5155.18856 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18370, 118 Adsorbate Molecules, Total Energy: -5882.59893 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 18380, 117 Adsorbate Molecules, Total Energy: -5546.59656 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18390, 117 Adsorbate Molecules, Total Energy: -5496.10228 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18400, 116 Adsorbate Molecules, Total Energy: -5509.29211 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 18410, 115 Adsorbate Molecules, Total Energy: -5876.84378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 18420, 115 Adsorbate Molecules, Total Energy: -5931.66676 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 18430, 115 Adsorbate Molecules, Total Energy: -5917.86708 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 18440, 114 Adsorbate Molecules, Total Energy: -6115.37821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 18450, 114 Adsorbate Molecules, Total Energy: -6118.65131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 18460, 114 Adsorbate Molecules, Total Energy: -6061.17173 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 18470, 113 Adsorbate Molecules, Total Energy: -5214.82937 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 18480, 113 Adsorbate Molecules, Total Energy: -5593.54043 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 18490, 111 Adsorbate Molecules, Total Energy: -6035.94348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +INITIALIZATION Cycle: 18500, 113 Adsorbate Molecules, Total Energy: -6040.93463 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 18510, 113 Adsorbate Molecules, Total Energy: -5947.48160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 18520, 113 Adsorbate Molecules, Total Energy: -6005.01716 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 18530, 112 Adsorbate Molecules, Total Energy: -5734.58203 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 18540, 110 Adsorbate Molecules, Total Energy: -5472.14483 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +INITIALIZATION Cycle: 18550, 112 Adsorbate Molecules, Total Energy: -5665.19251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 18560, 114 Adsorbate Molecules, Total Energy: -6585.67577 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 18570, 114 Adsorbate Molecules, Total Energy: -6569.58561 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 18580, 113 Adsorbate Molecules, Total Energy: -7004.95408 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 18590, 112 Adsorbate Molecules, Total Energy: -6714.01350 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 18600, 115 Adsorbate Molecules, Total Energy: -7373.68728 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 18610, 116 Adsorbate Molecules, Total Energy: -7377.46665 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 18620, 116 Adsorbate Molecules, Total Energy: -7424.41715 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 18630, 116 Adsorbate Molecules, Total Energy: -7028.72402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 18640, 118 Adsorbate Molecules, Total Energy: -6994.82633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 18650, 118 Adsorbate Molecules, Total Energy: -7680.17231 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 18660, 118 Adsorbate Molecules, Total Energy: -7608.45327 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 18670, 119 Adsorbate Molecules, Total Energy: -7720.17256 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18680, 118 Adsorbate Molecules, Total Energy: -7888.37441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 18690, 119 Adsorbate Molecules, Total Energy: -7737.74275 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18700, 119 Adsorbate Molecules, Total Energy: -8091.92512 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18710, 119 Adsorbate Molecules, Total Energy: -6814.97495 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18720, 119 Adsorbate Molecules, Total Energy: -6708.92051 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18730, 117 Adsorbate Molecules, Total Energy: -6478.38905 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18740, 116 Adsorbate Molecules, Total Energy: -5952.62054 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 18750, 116 Adsorbate Molecules, Total Energy: -5205.60633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 18760, 116 Adsorbate Molecules, Total Energy: -5640.75572 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 18770, 116 Adsorbate Molecules, Total Energy: -5050.50025 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 18780, 117 Adsorbate Molecules, Total Energy: -4686.03402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18790, 117 Adsorbate Molecules, Total Energy: -4748.86235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18800, 117 Adsorbate Molecules, Total Energy: -4678.38588 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18810, 117 Adsorbate Molecules, Total Energy: -4669.80593 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18820, 117 Adsorbate Molecules, Total Energy: -5038.56882 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 18830, 118 Adsorbate Molecules, Total Energy: -5066.94902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 18840, 118 Adsorbate Molecules, Total Energy: -5703.25041 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 18850, 119 Adsorbate Molecules, Total Energy: -5922.38926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 18860, 120 Adsorbate Molecules, Total Energy: -5693.93618 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 18870, 121 Adsorbate Molecules, Total Energy: -5858.66283 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18880, 121 Adsorbate Molecules, Total Energy: -5551.66235 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18890, 122 Adsorbate Molecules, Total Energy: -5790.85763 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 18900, 122 Adsorbate Molecules, Total Energy: -5790.79110 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 18910, 123 Adsorbate Molecules, Total Energy: -5873.81437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 18920, 124 Adsorbate Molecules, Total Energy: -6226.39902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 18930, 124 Adsorbate Molecules, Total Energy: -6290.38130 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 18940, 124 Adsorbate Molecules, Total Energy: -6503.94685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 18950, 123 Adsorbate Molecules, Total Energy: -5730.08070 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +INITIALIZATION Cycle: 18960, 124 Adsorbate Molecules, Total Energy: -6029.25948 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +INITIALIZATION Cycle: 18970, 122 Adsorbate Molecules, Total Energy: -6512.54233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 18980, 121 Adsorbate Molecules, Total Energy: -6313.29919 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 18990, 121 Adsorbate Molecules, Total Energy: -6129.90487 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 19000, 121 Adsorbate Molecules, Total Energy: -5842.25241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 19010, 121 Adsorbate Molecules, Total Energy: -6325.24620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 19020, 121 Adsorbate Molecules, Total Energy: -6567.54700 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 19030, 121 Adsorbate Molecules, Total Energy: -6579.58291 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 19040, 122 Adsorbate Molecules, Total Energy: -6390.72363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 19050, 122 Adsorbate Molecules, Total Energy: -6595.53012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 19060, 121 Adsorbate Molecules, Total Energy: -6383.30251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 19070, 121 Adsorbate Molecules, Total Energy: -5530.57963 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 19080, 120 Adsorbate Molecules, Total Energy: -5809.74653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 19090, 120 Adsorbate Molecules, Total Energy: -5317.85153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 19100, 121 Adsorbate Molecules, Total Energy: -5650.50125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 19110, 120 Adsorbate Molecules, Total Energy: -5792.21269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 19120, 119 Adsorbate Molecules, Total Energy: -6479.58384 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 19130, 117 Adsorbate Molecules, Total Energy: -6019.57287 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 19140, 114 Adsorbate Molecules, Total Energy: -5398.75613 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19150, 113 Adsorbate Molecules, Total Energy: -5747.35009 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19160, 113 Adsorbate Molecules, Total Energy: -5573.17794 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19170, 112 Adsorbate Molecules, Total Energy: -5754.65860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 19180, 113 Adsorbate Molecules, Total Energy: -5527.70493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19190, 113 Adsorbate Molecules, Total Energy: -5587.81080 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19200, 112 Adsorbate Molecules, Total Energy: -5343.71921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 19210, 112 Adsorbate Molecules, Total Energy: -5281.17666 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 19220, 113 Adsorbate Molecules, Total Energy: -5707.62565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19230, 112 Adsorbate Molecules, Total Energy: -5392.55421 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +INITIALIZATION Cycle: 19240, 114 Adsorbate Molecules, Total Energy: -5148.86410 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19250, 114 Adsorbate Molecules, Total Energy: -5128.25331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19260, 113 Adsorbate Molecules, Total Energy: -5100.78114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19270, 113 Adsorbate Molecules, Total Energy: -5433.80890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19280, 113 Adsorbate Molecules, Total Energy: -5465.07071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19290, 113 Adsorbate Molecules, Total Energy: -5364.97024 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19300, 113 Adsorbate Molecules, Total Energy: -4907.53578 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19310, 113 Adsorbate Molecules, Total Energy: -4696.22126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19320, 114 Adsorbate Molecules, Total Energy: -4574.74407 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19330, 114 Adsorbate Molecules, Total Energy: -4088.13333 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19340, 115 Adsorbate Molecules, Total Energy: -3479.41402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19350, 115 Adsorbate Molecules, Total Energy: -3744.88790 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19360, 114 Adsorbate Molecules, Total Energy: -2763.29125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19370, 113 Adsorbate Molecules, Total Energy: -2436.25303 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19380, 113 Adsorbate Molecules, Total Energy: -2387.54987 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19390, 114 Adsorbate Molecules, Total Energy: -2529.23931 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19400, 115 Adsorbate Molecules, Total Energy: -2806.63795 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19410, 117 Adsorbate Molecules, Total Energy: -2649.30455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 19420, 115 Adsorbate Molecules, Total Energy: -2536.79801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19430, 117 Adsorbate Molecules, Total Energy: -2653.74829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 19440, 117 Adsorbate Molecules, Total Energy: -2578.99583 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 19450, 117 Adsorbate Molecules, Total Energy: -2568.99349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 19460, 118 Adsorbate Molecules, Total Energy: -2668.27626 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 19470, 118 Adsorbate Molecules, Total Energy: -2665.12939 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +INITIALIZATION Cycle: 19480, 119 Adsorbate Molecules, Total Energy: -2275.29775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 19490, 119 Adsorbate Molecules, Total Energy: -1986.52930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 19500, 120 Adsorbate Molecules, Total Energy: -2551.25002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +INITIALIZATION Cycle: 19510, 122 Adsorbate Molecules, Total Energy: -3183.05835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 19520, 122 Adsorbate Molecules, Total Energy: -3282.73824 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 19530, 122 Adsorbate Molecules, Total Energy: -3434.35409 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 19540, 122 Adsorbate Molecules, Total Energy: -3713.49884 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +INITIALIZATION Cycle: 19550, 121 Adsorbate Molecules, Total Energy: -3983.50053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +INITIALIZATION Cycle: 19560, 119 Adsorbate Molecules, Total Energy: -3961.06215 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 19570, 119 Adsorbate Molecules, Total Energy: -3740.07337 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +INITIALIZATION Cycle: 19580, 116 Adsorbate Molecules, Total Energy: -3691.96698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19590, 115 Adsorbate Molecules, Total Energy: -3535.90506 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19600, 115 Adsorbate Molecules, Total Energy: -3715.07906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19610, 116 Adsorbate Molecules, Total Energy: -3752.94119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19620, 116 Adsorbate Molecules, Total Energy: -3384.20921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19630, 114 Adsorbate Molecules, Total Energy: -3086.85213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19640, 113 Adsorbate Molecules, Total Energy: -3148.56581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19650, 115 Adsorbate Molecules, Total Energy: -3444.11400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19660, 115 Adsorbate Molecules, Total Energy: -3383.24853 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19670, 115 Adsorbate Molecules, Total Energy: -3498.49211 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19680, 114 Adsorbate Molecules, Total Energy: -3570.78530 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19690, 113 Adsorbate Molecules, Total Energy: -3566.58687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19700, 114 Adsorbate Molecules, Total Energy: -3569.32569 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19710, 115 Adsorbate Molecules, Total Energy: -3562.61574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19720, 116 Adsorbate Molecules, Total Energy: -4180.75560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19730, 116 Adsorbate Molecules, Total Energy: -3827.32454 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19740, 114 Adsorbate Molecules, Total Energy: -3869.41236 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19750, 114 Adsorbate Molecules, Total Energy: -3692.84600 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19760, 115 Adsorbate Molecules, Total Energy: -3695.99605 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19770, 115 Adsorbate Molecules, Total Energy: -3668.70057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19780, 114 Adsorbate Molecules, Total Energy: -3669.45408 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19790, 114 Adsorbate Molecules, Total Energy: -3479.84944 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19800, 113 Adsorbate Molecules, Total Energy: -3129.18032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +INITIALIZATION Cycle: 19810, 114 Adsorbate Molecules, Total Energy: -3231.01064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19820, 114 Adsorbate Molecules, Total Energy: -3257.64390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19830, 114 Adsorbate Molecules, Total Energy: -3283.48306 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +INITIALIZATION Cycle: 19840, 115 Adsorbate Molecules, Total Energy: -3732.29559 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19850, 116 Adsorbate Molecules, Total Energy: -3739.95692 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19860, 116 Adsorbate Molecules, Total Energy: -3685.53921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19870, 116 Adsorbate Molecules, Total Energy: -3791.29376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19880, 117 Adsorbate Molecules, Total Energy: -3883.14816 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 19890, 116 Adsorbate Molecules, Total Energy: -4097.29645 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19900, 116 Adsorbate Molecules, Total Energy: -3925.93776 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19910, 116 Adsorbate Molecules, Total Energy: -3835.88861 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19920, 116 Adsorbate Molecules, Total Energy: -4330.02199 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19930, 116 Adsorbate Molecules, Total Energy: -4269.03312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19940, 116 Adsorbate Molecules, Total Energy: -3747.55859 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19950, 115 Adsorbate Molecules, Total Energy: -3877.50032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19960, 115 Adsorbate Molecules, Total Energy: -3639.49910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +INITIALIZATION Cycle: 19970, 116 Adsorbate Molecules, Total Energy: -3366.66580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +INITIALIZATION Cycle: 19980, 117 Adsorbate Molecules, Total Energy: -3388.19951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +INITIALIZATION Cycle: 19990, 117 Adsorbate Molecules, Total Energy: -3758.61629 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 4742 +Translation Accepted: 3408 +Max Translation: 5.0000000000, 5.0000000000, 5.0000000000 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 4771 +Rotation Accepted: 3989 +Max Rotation: 3.1400000000, 3.1400000000, 3.1400000000 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 4837 +Reinsertion Accepted: 3515 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 924 +GIBBS VOLUME MOVE ACCEPTED: 41 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 9758 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 2627 +====================================================================== +=============================== +== INITIALIZATION PHASE ENDS == +=============================== +================================== +== RUNNING EQUILIBRATION PHASE == +================================== +=============================== +== EQUILIBRATION PHASE ENDS == +=============================== +================================== +== RUNNING PRODUCTION PHASE == +================================== +PRODUCTION Cycle: 0, 118 Adsorbate Molecules, Total Energy: -3882.89125 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10, 117 Adsorbate Molecules, Total Energy: -4022.85880 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 20, 117 Adsorbate Molecules, Total Energy: -4198.78815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 30, 121 Adsorbate Molecules, Total Energy: -4540.24848 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 40, 122 Adsorbate Molecules, Total Energy: -4752.75760 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 50, 123 Adsorbate Molecules, Total Energy: -4484.84302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 60, 123 Adsorbate Molecules, Total Energy: -3842.20942 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 70, 122 Adsorbate Molecules, Total Energy: -4132.43499 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 80, 121 Adsorbate Molecules, Total Energy: -4099.82266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 90, 121 Adsorbate Molecules, Total Energy: -4097.10402 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 100, 121 Adsorbate Molecules, Total Energy: -4099.29449 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 110, 121 Adsorbate Molecules, Total Energy: -4062.30873 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 120, 122 Adsorbate Molecules, Total Energy: -4280.40775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 130, 123 Adsorbate Molecules, Total Energy: -4810.01272 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 140, 122 Adsorbate Molecules, Total Energy: -4876.49314 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 150, 121 Adsorbate Molecules, Total Energy: -5257.21653 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 160, 121 Adsorbate Molecules, Total Energy: -5608.94490 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 170, 121 Adsorbate Molecules, Total Energy: -5710.73633 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 180, 122 Adsorbate Molecules, Total Energy: -5960.68763 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 190, 121 Adsorbate Molecules, Total Energy: -6165.41513 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 200, 122 Adsorbate Molecules, Total Energy: -6351.57750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 210, 119 Adsorbate Molecules, Total Energy: -5739.25877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 220, 120 Adsorbate Molecules, Total Energy: -5789.91505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 230, 120 Adsorbate Molecules, Total Energy: -5599.77163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 240, 120 Adsorbate Molecules, Total Energy: -5932.70543 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 250, 119 Adsorbate Molecules, Total Energy: -5538.21458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 260, 118 Adsorbate Molecules, Total Energy: -5326.31358 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 270, 119 Adsorbate Molecules, Total Energy: -5237.33736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 280, 120 Adsorbate Molecules, Total Energy: -5824.52246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 290, 119 Adsorbate Molecules, Total Energy: -5895.71981 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 300, 120 Adsorbate Molecules, Total Energy: -6088.67594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 310, 117 Adsorbate Molecules, Total Energy: -6021.60295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 320, 117 Adsorbate Molecules, Total Energy: -5898.88661 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 330, 118 Adsorbate Molecules, Total Energy: -5974.69983 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 340, 119 Adsorbate Molecules, Total Energy: -5595.75442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 350, 119 Adsorbate Molecules, Total Energy: -5770.57079 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 360, 120 Adsorbate Molecules, Total Energy: -5518.49286 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 370, 119 Adsorbate Molecules, Total Energy: -5168.27461 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 380, 117 Adsorbate Molecules, Total Energy: -4630.39992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 390, 116 Adsorbate Molecules, Total Energy: -4574.46096 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 400, 115 Adsorbate Molecules, Total Energy: -3957.18418 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 410, 115 Adsorbate Molecules, Total Energy: -4082.00987 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 420, 115 Adsorbate Molecules, Total Energy: -4063.64380 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 430, 114 Adsorbate Molecules, Total Energy: -3982.51376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 440, 113 Adsorbate Molecules, Total Energy: -3894.68712 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 450, 113 Adsorbate Molecules, Total Energy: -3970.14835 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 460, 113 Adsorbate Molecules, Total Energy: -3769.94549 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 470, 111 Adsorbate Molecules, Total Energy: -3592.59312 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 480, 110 Adsorbate Molecules, Total Energy: -3705.48123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 490, 110 Adsorbate Molecules, Total Energy: -3813.48248 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 500, 107 Adsorbate Molecules, Total Energy: -3644.34754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 510, 107 Adsorbate Molecules, Total Energy: -3842.60073 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 520, 107 Adsorbate Molecules, Total Energy: -4319.66482 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 530, 106 Adsorbate Molecules, Total Energy: -4215.47789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 540, 106 Adsorbate Molecules, Total Energy: -4205.79539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 550, 105 Adsorbate Molecules, Total Energy: -4123.35658 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 560, 106 Adsorbate Molecules, Total Energy: -4173.41416 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 570, 105 Adsorbate Molecules, Total Energy: -4164.70240 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 580, 105 Adsorbate Molecules, Total Energy: -4385.31563 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 590, 104 Adsorbate Molecules, Total Energy: -4352.25580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 600, 104 Adsorbate Molecules, Total Energy: -5016.68290 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 610, 103 Adsorbate Molecules, Total Energy: -5675.32126 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 620, 105 Adsorbate Molecules, Total Energy: -5640.29615 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 630, 105 Adsorbate Molecules, Total Energy: -5584.10220 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 640, 105 Adsorbate Molecules, Total Energy: -5410.52786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 650, 104 Adsorbate Molecules, Total Energy: -5569.75160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 660, 104 Adsorbate Molecules, Total Energy: -5501.88814 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 670, 103 Adsorbate Molecules, Total Energy: -5486.41187 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 680, 102 Adsorbate Molecules, Total Energy: -6206.25964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 690, 100 Adsorbate Molecules, Total Energy: -6137.31449 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 700, 99 Adsorbate Molecules, Total Energy: -6323.89775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 99, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 710, 99 Adsorbate Molecules, Total Energy: -6668.15353 || 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Molsize: 3 +PRODUCTION Cycle: 1410, 108 Adsorbate Molecules, Total Energy: -4911.86397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1420, 110 Adsorbate Molecules, Total Energy: -5408.35636 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1430, 109 Adsorbate Molecules, Total Energy: -5322.68690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1440, 109 Adsorbate Molecules, Total Energy: -5334.57566 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1450, 108 Adsorbate Molecules, Total Energy: -5355.81433 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1460, 108 Adsorbate Molecules, Total Energy: -5470.25393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1470, 108 Adsorbate Molecules, Total Energy: -5004.82886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1480, 108 Adsorbate Molecules, Total Energy: -4862.95023 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1490, 108 Adsorbate Molecules, Total Energy: -4593.02992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1500, 108 Adsorbate Molecules, Total Energy: -4404.90400 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1510, 108 Adsorbate Molecules, Total Energy: -4400.90755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1520, 110 Adsorbate Molecules, Total Energy: -4164.94541 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1530, 110 Adsorbate Molecules, Total Energy: -4143.70573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1540, 110 Adsorbate Molecules, Total Energy: -4571.94642 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1550, 110 Adsorbate Molecules, Total Energy: -4351.78297 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1560, 108 Adsorbate Molecules, Total Energy: -3939.20925 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1570, 108 Adsorbate Molecules, Total Energy: -4719.36943 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1580, 108 Adsorbate Molecules, Total Energy: -4941.60014 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1590, 109 Adsorbate Molecules, Total Energy: -5137.02906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1600, 108 Adsorbate Molecules, Total Energy: -5180.65726 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1610, 106 Adsorbate Molecules, Total Energy: -5512.83833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1620, 106 Adsorbate Molecules, Total Energy: -5619.26294 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1630, 106 Adsorbate Molecules, Total Energy: -5902.53738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1640, 105 Adsorbate Molecules, Total Energy: -5740.92029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1650, 106 Adsorbate Molecules, Total Energy: -5852.18951 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1660, 106 Adsorbate Molecules, Total Energy: -5609.11269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1670, 106 Adsorbate Molecules, Total Energy: -5828.68196 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1680, 107 Adsorbate Molecules, Total Energy: -5478.68713 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1690, 107 Adsorbate Molecules, Total Energy: -5333.38664 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1700, 106 Adsorbate Molecules, Total Energy: -5289.91441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1710, 107 Adsorbate Molecules, Total Energy: -4544.03617 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1720, 107 Adsorbate Molecules, Total Energy: -4730.34053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1730, 107 Adsorbate Molecules, Total Energy: -4750.42367 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1740, 107 Adsorbate Molecules, Total Energy: -5908.64134 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1750, 108 Adsorbate Molecules, Total Energy: -6551.70039 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1760, 108 Adsorbate Molecules, Total Energy: -6914.84534 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1770, 108 Adsorbate Molecules, Total Energy: -6830.86691 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1780, 108 Adsorbate Molecules, Total Energy: -7048.07912 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1790, 108 Adsorbate Molecules, Total Energy: -7041.31609 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1800, 108 Adsorbate Molecules, Total Energy: -7039.09466 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1810, 107 Adsorbate Molecules, Total Energy: -6409.83406 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1820, 107 Adsorbate Molecules, Total Energy: -6029.44332 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1830, 106 Adsorbate Molecules, Total Energy: -6011.67077 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1840, 106 Adsorbate Molecules, Total Energy: -5891.66161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1850, 107 Adsorbate Molecules, Total Energy: -5997.91991 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1860, 107 Adsorbate Molecules, Total Energy: -6327.49091 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1870, 106 Adsorbate Molecules, Total Energy: -6260.80807 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1880, 106 Adsorbate Molecules, Total Energy: -6500.53762 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1890, 107 Adsorbate Molecules, Total Energy: -6974.05583 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1900, 107 Adsorbate Molecules, Total Energy: -6610.59916 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1910, 108 Adsorbate Molecules, Total Energy: -6583.79616 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1920, 108 Adsorbate Molecules, Total Energy: -5681.31948 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1930, 108 Adsorbate Molecules, Total Energy: -5671.47729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1940, 108 Adsorbate Molecules, Total Energy: -6057.60180 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1950, 108 Adsorbate Molecules, Total Energy: -6248.21821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1960, 107 Adsorbate Molecules, Total Energy: -5658.00300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1970, 107 Adsorbate Molecules, Total Energy: -5362.07423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1980, 108 Adsorbate Molecules, Total Energy: -4810.00033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 1990, 108 Adsorbate Molecules, Total Energy: -5618.19722 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2000, 108 Adsorbate Molecules, Total Energy: -6177.46443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2010, 109 Adsorbate Molecules, Total Energy: -6234.01755 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2020, 110 Adsorbate Molecules, Total Energy: -6191.90435 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2030, 110 Adsorbate Molecules, Total Energy: -5327.44187 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2040, 110 Adsorbate Molecules, Total Energy: -5389.09293 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2050, 111 Adsorbate Molecules, Total Energy: -5754.57533 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2060, 111 Adsorbate Molecules, Total Energy: -5502.16817 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2070, 111 Adsorbate Molecules, Total Energy: -5392.94322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2080, 111 Adsorbate Molecules, Total Energy: -5228.55193 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2090, 111 Adsorbate Molecules, Total Energy: -5142.38818 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2100, 111 Adsorbate Molecules, Total Energy: -5599.77147 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2110, 111 Adsorbate Molecules, Total Energy: -5562.79033 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2120, 112 Adsorbate Molecules, Total Energy: -5339.15268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2130, 112 Adsorbate Molecules, Total Energy: -5555.15220 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2140, 111 Adsorbate Molecules, Total Energy: -5542.91777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2150, 111 Adsorbate Molecules, Total Energy: -5338.91594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2160, 111 Adsorbate Molecules, Total Energy: -4747.55796 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2170, 110 Adsorbate Molecules, Total Energy: -4479.10983 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2180, 110 Adsorbate Molecules, Total Energy: -4318.77323 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2190, 109 Adsorbate Molecules, Total Energy: -3929.04558 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2200, 109 Adsorbate Molecules, Total Energy: -4491.82954 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2210, 107 Adsorbate Molecules, Total Energy: -3652.62992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2220, 107 Adsorbate Molecules, Total Energy: -3871.30930 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2230, 107 Adsorbate Molecules, Total Energy: -3733.83465 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2240, 108 Adsorbate Molecules, Total Energy: -3391.30862 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2250, 108 Adsorbate Molecules, Total Energy: -3085.07393 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2260, 107 Adsorbate Molecules, Total Energy: -2939.81335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2270, 107 Adsorbate Molecules, Total Energy: -3320.56397 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2280, 106 Adsorbate Molecules, Total Energy: -3707.28772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2290, 106 Adsorbate Molecules, Total Energy: -3705.85514 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2300, 107 Adsorbate Molecules, Total Energy: -3741.34874 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2310, 107 Adsorbate Molecules, Total Energy: -3681.07353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2320, 107 Adsorbate Molecules, Total Energy: -3134.08378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2330, 107 Adsorbate Molecules, Total Energy: -3887.86887 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2340, 108 Adsorbate Molecules, Total Energy: -4161.70493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2350, 108 Adsorbate Molecules, Total Energy: -4213.48360 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2360, 108 Adsorbate Molecules, Total Energy: -4028.01075 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2370, 110 Adsorbate Molecules, Total Energy: -4069.77242 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2380, 110 Adsorbate Molecules, Total Energy: -4975.26584 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2390, 111 Adsorbate Molecules, Total Energy: -5062.74597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2400, 112 Adsorbate Molecules, Total Energy: -5171.89201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2410, 112 Adsorbate Molecules, Total Energy: -5730.81113 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2420, 112 Adsorbate Molecules, Total Energy: -5950.43698 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2430, 111 Adsorbate Molecules, Total Energy: -6088.67947 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2440, 110 Adsorbate Molecules, Total Energy: -6551.71789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2450, 111 Adsorbate Molecules, Total Energy: -6671.02805 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2460, 109 Adsorbate Molecules, Total Energy: -6302.75597 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2470, 110 Adsorbate Molecules, Total Energy: -5751.41517 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2480, 110 Adsorbate Molecules, Total Energy: -5625.86685 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2490, 111 Adsorbate Molecules, Total Energy: -6145.47241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2500, 110 Adsorbate Molecules, Total Energy: -6049.65941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2510, 110 Adsorbate Molecules, Total Energy: -6754.43851 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2520, 110 Adsorbate Molecules, Total Energy: -6860.17452 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2530, 109 Adsorbate Molecules, Total Energy: -6683.04213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2540, 109 Adsorbate Molecules, Total Energy: -6848.23329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2550, 108 Adsorbate Molecules, Total Energy: -6776.95972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2560, 108 Adsorbate Molecules, Total Energy: -6433.49322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2570, 108 Adsorbate Molecules, Total Energy: -6398.50082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2580, 107 Adsorbate Molecules, Total Energy: -6783.00902 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2590, 107 Adsorbate Molecules, Total Energy: -5563.30512 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2600, 107 Adsorbate Molecules, Total Energy: -5709.44158 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2610, 107 Adsorbate Molecules, Total Energy: -5717.14787 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2620, 107 Adsorbate Molecules, Total Energy: -5752.95444 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2630, 106 Adsorbate Molecules, Total Energy: -5743.55803 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2640, 106 Adsorbate Molecules, Total Energy: -6370.35331 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2650, 106 Adsorbate Molecules, Total Energy: -5666.37516 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2660, 106 Adsorbate Molecules, Total Energy: -5832.91399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 106 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 106, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2670, 107 Adsorbate Molecules, Total Energy: -6275.63622 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2680, 107 Adsorbate Molecules, Total Energy: -6365.33234 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2690, 107 Adsorbate Molecules, Total Energy: -6640.01154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2700, 107 Adsorbate Molecules, Total Energy: -6453.23493 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2710, 107 Adsorbate Molecules, Total Energy: -6297.75895 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2720, 107 Adsorbate Molecules, Total Energy: -6060.33443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2730, 108 Adsorbate Molecules, Total Energy: -6144.22233 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2740, 108 Adsorbate Molecules, Total Energy: -5640.57736 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2750, 109 Adsorbate Molecules, Total Energy: -5510.97328 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2760, 110 Adsorbate Molecules, Total Energy: -5295.93948 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2770, 110 Adsorbate Molecules, Total Energy: -6008.11896 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2780, 110 Adsorbate Molecules, Total Energy: -5999.53376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2790, 111 Adsorbate Molecules, Total Energy: -5977.21525 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2800, 112 Adsorbate Molecules, Total Energy: -6087.18886 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2810, 114 Adsorbate Molecules, Total Energy: -6287.51727 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2820, 116 Adsorbate Molecules, Total Energy: -6311.38992 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2830, 116 Adsorbate Molecules, Total Energy: -6358.98536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2840, 116 Adsorbate Molecules, Total Energy: -6395.62701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2850, 116 Adsorbate Molecules, Total Energy: -6366.07997 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2860, 116 Adsorbate Molecules, Total Energy: -5869.76710 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2870, 116 Adsorbate Molecules, Total Energy: -5881.08373 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2880, 113 Adsorbate Molecules, Total Energy: -5630.75847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2890, 113 Adsorbate Molecules, Total Energy: -5537.39100 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2900, 113 Adsorbate Molecules, Total Energy: -5587.56029 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2910, 112 Adsorbate Molecules, Total Energy: -4956.66340 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2920, 113 Adsorbate Molecules, Total Energy: -5395.44934 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2930, 113 Adsorbate Molecules, Total Energy: -5481.96594 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2940, 113 Adsorbate Molecules, Total Energy: -5420.36545 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2950, 114 Adsorbate Molecules, Total Energy: -5595.28063 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2960, 114 Adsorbate Molecules, Total Energy: -6056.58458 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2970, 113 Adsorbate Molecules, Total Energy: -5658.65538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2980, 113 Adsorbate Molecules, Total Energy: -5247.96935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 2990, 112 Adsorbate Molecules, Total Energy: -5183.47280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3000, 111 Adsorbate Molecules, Total Energy: -5637.38071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3010, 111 Adsorbate Molecules, Total Energy: -5241.08821 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3020, 111 Adsorbate Molecules, Total Energy: -5693.62889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3030, 111 Adsorbate Molecules, Total Energy: -5678.18694 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3040, 110 Adsorbate Molecules, Total Energy: -5678.60784 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3050, 109 Adsorbate Molecules, Total Energy: -5544.99399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3060, 109 Adsorbate Molecules, Total Energy: -5592.19127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3070, 109 Adsorbate Molecules, Total Energy: -5679.27030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3080, 110 Adsorbate Molecules, Total Energy: -5824.14399 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3090, 110 Adsorbate Molecules, Total Energy: -6263.61479 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3100, 108 Adsorbate Molecules, Total Energy: -6326.57015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3110, 108 Adsorbate Molecules, Total Energy: -6063.96335 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 108 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 108, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3120, 111 Adsorbate Molecules, Total Energy: -6159.44271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3130, 112 Adsorbate Molecules, Total Energy: -6500.96127 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3140, 112 Adsorbate Molecules, Total Energy: -6257.03207 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3150, 114 Adsorbate Molecules, Total Energy: -6530.38985 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3160, 114 Adsorbate Molecules, Total Energy: -6241.20440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3170, 115 Adsorbate Molecules, Total Energy: -6001.03694 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3180, 115 Adsorbate Molecules, Total Energy: -5995.70574 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3190, 115 Adsorbate Molecules, Total Energy: -6146.94972 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3200, 115 Adsorbate Molecules, Total Energy: -5906.50812 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3210, 114 Adsorbate Molecules, Total Energy: -5421.43974 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3220, 114 Adsorbate Molecules, Total Energy: -5393.68164 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3230, 114 Adsorbate Molecules, Total Energy: -5369.28441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3240, 113 Adsorbate Molecules, Total Energy: -5561.44065 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3250, 113 Adsorbate Molecules, Total Energy: -5685.67926 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3260, 114 Adsorbate Molecules, Total Energy: -6412.50150 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, 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Molsize: 3 +PRODUCTION Cycle: 3300, 117 Adsorbate Molecules, Total Energy: -7061.88116 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3310, 115 Adsorbate Molecules, Total Energy: -6658.91941 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3320, 115 Adsorbate Molecules, Total Energy: -6055.49379 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3330, 114 Adsorbate Molecules, Total Energy: -6019.42798 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3340, 114 Adsorbate Molecules, Total Energy: -6113.35889 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3350, 114 Adsorbate Molecules, Total Energy: -6166.87964 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3360, 115 Adsorbate Molecules, Total Energy: -6282.77154 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3370, 114 Adsorbate Molecules, Total Energy: -6345.33551 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3380, 114 Adsorbate Molecules, Total Energy: -6170.83738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3390, 114 Adsorbate Molecules, Total Energy: -6053.28519 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3400, 114 Adsorbate Molecules, Total Energy: -6049.21765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3410, 114 Adsorbate Molecules, Total Energy: -6142.24017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3420, 116 Adsorbate Molecules, Total Energy: -6232.83089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3430, 116 Adsorbate Molecules, Total Energy: -6247.07376 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3440, 115 Adsorbate Molecules, Total Energy: -6231.82709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3450, 116 Adsorbate Molecules, Total Energy: -6698.24844 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3460, 116 Adsorbate Molecules, Total Energy: -6280.49066 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3470, 116 Adsorbate Molecules, Total Energy: -6311.58630 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3480, 115 Adsorbate Molecules, Total Energy: -6403.24844 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3490, 115 Adsorbate Molecules, Total Energy: -6838.64505 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3500, 115 Adsorbate Molecules, Total Energy: -7062.09968 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3510, 115 Adsorbate Molecules, Total Energy: -6950.56157 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3520, 115 Adsorbate Molecules, Total Energy: -6855.00781 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3530, 116 Adsorbate Molecules, Total Energy: -7533.48191 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3540, 117 Adsorbate Molecules, Total Energy: -7916.57975 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3550, 118 Adsorbate Molecules, Total Energy: -8310.63684 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3560, 117 Adsorbate Molecules, Total Energy: -8316.66082 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3570, 117 Adsorbate Molecules, Total Energy: -8520.91030 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3580, 116 Adsorbate Molecules, Total Energy: -8520.40241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3590, 118 Adsorbate Molecules, Total Energy: -8634.76904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3600, 118 Adsorbate Molecules, Total Energy: -8865.73119 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3610, 117 Adsorbate Molecules, Total Energy: -8299.10789 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3620, 116 Adsorbate Molecules, Total Energy: -8615.98382 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3630, 116 Adsorbate Molecules, Total Energy: -8750.90860 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3640, 116 Adsorbate Molecules, Total Energy: -8772.23801 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3650, 118 Adsorbate Molecules, Total Energy: -8788.27540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3660, 118 Adsorbate Molecules, Total Energy: -8393.65256 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3670, 119 Adsorbate Molecules, Total Energy: -8764.51706 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3680, 121 Adsorbate Molecules, Total Energy: -9260.73585 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3690, 121 Adsorbate Molecules, Total Energy: -8449.30309 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3700, 121 Adsorbate Molecules, Total Energy: -8499.82612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3710, 121 Adsorbate Molecules, Total Energy: -8651.45614 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3720, 122 Adsorbate Molecules, Total Energy: -8731.05321 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3730, 123 Adsorbate Molecules, Total Energy: -9389.36502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3740, 122 Adsorbate Molecules, Total Energy: -9693.60398 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, 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Molsize: 3 +PRODUCTION Cycle: 3780, 123 Adsorbate Molecules, Total Energy: -10181.73560 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3790, 124 Adsorbate Molecules, Total Energy: -9495.14497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3800, 124 Adsorbate Molecules, Total Energy: -9263.60485 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, 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Molsize: 3 +PRODUCTION Cycle: 3930, 126 Adsorbate Molecules, Total Energy: -6697.54690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3940, 126 Adsorbate Molecules, Total Energy: -6676.64423 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3950, 127 Adsorbate Molecules, Total Energy: -7235.88570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3960, 127 Adsorbate Molecules, Total Energy: -7239.29270 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3970, 128 Adsorbate Molecules, Total Energy: -7254.39687 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3980, 127 Adsorbate Molecules, Total Energy: -7123.54015 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 3990, 128 Adsorbate Molecules, Total Energy: -7273.15846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4000, 128 Adsorbate Molecules, Total Energy: -7042.41833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4010, 126 Adsorbate Molecules, Total Energy: -7061.75295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4020, 126 Adsorbate Molecules, Total Energy: -7227.21771 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4030, 126 Adsorbate Molecules, Total Energy: -7547.32690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4040, 125 Adsorbate Molecules, Total Energy: -7446.72919 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4050, 125 Adsorbate Molecules, Total Energy: -7457.11899 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4060, 124 Adsorbate Molecules, Total Energy: -7172.30909 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4070, 123 Adsorbate Molecules, Total Energy: -7142.84481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4080, 122 Adsorbate Molecules, Total Energy: -7540.94497 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4090, 121 Adsorbate Molecules, Total Energy: -7517.72486 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4100, 120 Adsorbate Molecules, Total Energy: -7327.71915 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4110, 121 Adsorbate Molecules, Total Energy: -7491.77442 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4120, 121 Adsorbate Molecules, Total Energy: -7094.11955 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4130, 122 Adsorbate Molecules, Total Energy: -7142.78943 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4140, 122 Adsorbate Molecules, Total Energy: -8079.78765 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4150, 124 Adsorbate Molecules, Total Energy: -7735.51131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4160, 125 Adsorbate Molecules, Total Energy: -7689.92813 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4170, 125 Adsorbate Molecules, Total Energy: -7594.06933 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4180, 123 Adsorbate Molecules, Total Energy: -7676.15612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4190, 123 Adsorbate Molecules, Total Energy: -7801.90019 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4200, 122 Adsorbate Molecules, Total Energy: -7807.17106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4210, 122 Adsorbate Molecules, Total Energy: -7683.93573 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4220, 122 Adsorbate Molecules, Total Energy: -7565.21269 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4230, 122 Adsorbate Molecules, Total Energy: -7648.24876 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4240, 123 Adsorbate Molecules, Total Energy: -7636.31575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4250, 123 Adsorbate Molecules, Total Energy: -7065.31948 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4260, 124 Adsorbate Molecules, Total Energy: -7813.16949 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4270, 122 Adsorbate Molecules, Total Energy: -7840.12166 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4280, 123 Adsorbate Molecules, Total Energy: -8090.74322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4290, 121 Adsorbate Molecules, Total Energy: -7503.25172 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4300, 121 Adsorbate Molecules, Total Energy: -7946.72750 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4310, 122 Adsorbate Molecules, Total Energy: -7975.60160 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4320, 122 Adsorbate Molecules, Total Energy: -8484.98107 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4330, 122 Adsorbate Molecules, Total Energy: -8671.86910 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4340, 123 Adsorbate Molecules, Total Energy: -8757.60754 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4350, 123 Adsorbate Molecules, Total Energy: -8864.38562 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4360, 122 Adsorbate Molecules, Total Energy: -8613.91846 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4370, 123 Adsorbate Molecules, Total Energy: -9054.21159 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4380, 124 Adsorbate Molecules, Total Energy: -9368.83634 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4390, 123 Adsorbate Molecules, Total Energy: -9028.42989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4400, 124 Adsorbate Molecules, Total Energy: -9449.59378 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4410, 124 Adsorbate Molecules, Total Energy: -9431.18777 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4420, 125 Adsorbate Molecules, Total Energy: -9790.46743 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4430, 125 Adsorbate Molecules, Total Energy: -9775.10247 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4440, 125 Adsorbate Molecules, Total Energy: -10288.49810 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4450, 126 Adsorbate Molecules, Total Energy: -9519.18587 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4460, 126 Adsorbate Molecules, Total Energy: -9713.37871 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4470, 126 Adsorbate Molecules, Total Energy: -9932.61221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4480, 126 Adsorbate Molecules, Total Energy: -10041.80979 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4490, 125 Adsorbate Molecules, Total Energy: -9569.70032 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4500, 124 Adsorbate Molecules, Total Energy: -9560.02475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4510, 125 Adsorbate Molecules, Total Energy: -9520.86441 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4520, 126 Adsorbate Molecules, Total Energy: -9478.77241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4530, 126 Adsorbate Molecules, Total Energy: -9105.29717 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4540, 127 Adsorbate Molecules, Total Energy: -8889.87815 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4550, 127 Adsorbate Molecules, Total Energy: -9223.87017 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4560, 128 Adsorbate Molecules, Total Energy: -9125.55002 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4570, 129 Adsorbate Molecules, Total Energy: -9263.89443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4580, 129 Adsorbate Molecules, Total Energy: -9454.45957 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4590, 130 Adsorbate Molecules, Total Energy: -9224.40510 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4600, 131 Adsorbate Molecules, Total Energy: -8703.61250 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4610, 131 Adsorbate Molecules, Total Energy: -9110.84903 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4620, 130 Adsorbate Molecules, Total Energy: -9620.48345 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4630, 129 Adsorbate Molecules, Total Energy: -9557.53908 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4640, 129 Adsorbate Molecules, Total Energy: -10041.91639 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4650, 129 Adsorbate Molecules, Total Energy: -10028.76709 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4660, 129 Adsorbate Molecules, Total Energy: -9645.81799 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4670, 129 Adsorbate Molecules, Total Energy: -9749.79123 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4680, 127 Adsorbate Molecules, Total Energy: -10298.34040 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4690, 127 Adsorbate Molecules, Total Energy: -10308.61553 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4700, 128 Adsorbate Molecules, Total Energy: -10368.96475 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4710, 129 Adsorbate Molecules, Total Energy: -10702.96110 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4720, 129 Adsorbate Molecules, Total Energy: -10698.75973 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4730, 128 Adsorbate Molecules, Total Energy: -10530.86535 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4740, 128 Adsorbate Molecules, Total Energy: -10404.27243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4750, 130 Adsorbate Molecules, Total Energy: -10364.10923 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4760, 132 Adsorbate Molecules, Total Energy: -10308.58943 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4770, 131 Adsorbate Molecules, Total Energy: -10230.66437 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4780, 131 Adsorbate Molecules, Total Energy: -10034.57489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4790, 132 Adsorbate Molecules, Total Energy: -9977.71057 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4800, 131 Adsorbate Molecules, Total Energy: -9800.19843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4810, 131 Adsorbate Molecules, Total Energy: -9736.66693 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4820, 132 Adsorbate Molecules, Total Energy: -9768.97255 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4830, 132 Adsorbate Molecules, Total Energy: -9203.03298 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4840, 131 Adsorbate Molecules, Total Energy: -9626.68556 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4850, 132 Adsorbate Molecules, Total Energy: -9763.39580 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4860, 132 Adsorbate Molecules, Total Energy: -9938.06921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 132 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 132, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4870, 131 Adsorbate Molecules, Total Energy: -9730.67388 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 131 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 131, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4880, 130 Adsorbate Molecules, Total Energy: -9526.69942 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4890, 130 Adsorbate Molecules, Total Energy: -8990.41829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 130 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 130, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4900, 128 Adsorbate Molecules, Total Energy: -8737.98280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4910, 128 Adsorbate Molecules, Total Energy: -8665.63427 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4920, 128 Adsorbate Molecules, Total Energy: -8504.14740 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4930, 129 Adsorbate Molecules, Total Energy: -8604.28183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4940, 129 Adsorbate Molecules, Total Energy: -9664.22348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4950, 129 Adsorbate Molecules, Total Energy: -9735.13221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4960, 129 Adsorbate Molecules, Total Energy: -9686.40363 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4970, 129 Adsorbate Molecules, Total Energy: -9617.22668 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4980, 129 Adsorbate Molecules, Total Energy: -9608.51194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 4990, 129 Adsorbate Molecules, Total Energy: -9270.86729 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5000, 129 Adsorbate Molecules, Total Energy: -8980.49302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5010, 126 Adsorbate Molecules, Total Energy: -8038.96447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5020, 126 Adsorbate Molecules, Total Energy: -8083.66667 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5030, 127 Adsorbate Molecules, Total Energy: -8058.04322 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5040, 128 Adsorbate Molecules, Total Energy: -8297.40764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5050, 127 Adsorbate Molecules, Total Energy: -8527.49047 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5060, 127 Adsorbate Molecules, Total Energy: -8614.12007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5070, 127 Adsorbate Molecules, Total Energy: -8436.81106 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5080, 127 Adsorbate Molecules, Total Energy: -8210.15829 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5090, 127 Adsorbate Molecules, Total Energy: -7805.05245 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5100, 125 Adsorbate Molecules, Total Energy: -7103.90647 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5110, 125 Adsorbate Molecules, Total Energy: -7276.15341 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5120, 127 Adsorbate Molecules, Total Energy: -7582.16089 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5130, 127 Adsorbate Molecules, Total Energy: -8033.06906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5140, 128 Adsorbate Molecules, Total Energy: -8238.65958 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5150, 128 Adsorbate Molecules, Total Energy: -8668.58680 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5160, 128 Adsorbate Molecules, Total Energy: -8679.57431 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5170, 129 Adsorbate Molecules, Total Energy: -8510.42540 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5180, 128 Adsorbate Molecules, Total Energy: -8398.35457 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5190, 128 Adsorbate Molecules, Total Energy: -8997.87961 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5200, 127 Adsorbate Molecules, Total Energy: -8653.40609 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5210, 125 Adsorbate Molecules, Total Energy: -8515.98280 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5220, 125 Adsorbate Molecules, Total Energy: -8405.48502 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5230, 125 Adsorbate Molecules, Total Energy: -9121.26546 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5240, 125 Adsorbate Molecules, Total Energy: -8711.51128 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5250, 124 Adsorbate Molecules, Total Energy: -8376.14066 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5260, 124 Adsorbate Molecules, Total Energy: -8188.53527 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5270, 125 Adsorbate Molecules, Total Energy: -8299.37641 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5280, 125 Adsorbate Molecules, Total Energy: -8373.12996 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5290, 124 Adsorbate Molecules, Total Energy: -7914.82477 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5300, 124 Adsorbate Molecules, Total Energy: -7503.98592 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5310, 125 Adsorbate Molecules, Total Energy: -8049.63621 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5320, 124 Adsorbate Molecules, Total Energy: -7960.42650 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5330, 123 Adsorbate Molecules, Total Energy: -7329.39440 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5340, 124 Adsorbate Molecules, Total Energy: -7218.07865 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5350, 125 Adsorbate Molecules, Total Energy: -6898.41491 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5360, 126 Adsorbate Molecules, Total Energy: -6710.56161 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5370, 126 Adsorbate Molecules, Total Energy: -6552.82581 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5380, 129 Adsorbate Molecules, Total Energy: -6680.55167 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5390, 128 Adsorbate Molecules, Total Energy: -5959.42752 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5400, 128 Adsorbate Molecules, Total Energy: -5956.92983 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5410, 127 Adsorbate Molecules, Total Energy: -5997.40300 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5420, 127 Adsorbate Molecules, Total Energy: -6304.20103 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5430, 126 Adsorbate Molecules, Total Energy: -6419.97352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5440, 127 Adsorbate Molecules, Total Energy: -6491.16266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5450, 128 Adsorbate Molecules, Total Energy: -6579.40927 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5460, 128 Adsorbate Molecules, Total Energy: -6515.13446 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5470, 126 Adsorbate Molecules, Total Energy: -6224.00071 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5480, 127 Adsorbate Molecules, Total Energy: -6234.08565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5490, 126 Adsorbate Molecules, Total Energy: -6124.50504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5500, 126 Adsorbate Molecules, Total Energy: -6533.81531 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5510, 127 Adsorbate Molecules, Total Energy: -7982.02185 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5520, 126 Adsorbate Molecules, Total Energy: -7898.39114 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5530, 127 Adsorbate Molecules, Total Energy: -8758.62627 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5540, 129 Adsorbate Molecules, Total Energy: -9041.45697 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 129 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 129, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5550, 128 Adsorbate Molecules, Total Energy: -8724.62407 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5560, 128 Adsorbate Molecules, Total Energy: -8612.46194 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5570, 127 Adsorbate Molecules, Total Energy: -8636.26268 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5580, 127 Adsorbate Molecules, Total Energy: -8624.35348 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5590, 125 Adsorbate Molecules, Total Energy: -7504.82122 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5600, 124 Adsorbate Molecules, Total Energy: -7413.46374 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5610, 123 Adsorbate Molecules, Total Energy: -7647.65394 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5620, 122 Adsorbate Molecules, Total Energy: -7630.34935 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5630, 122 Adsorbate Molecules, Total Energy: -7611.36349 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5640, 121 Adsorbate Molecules, Total Energy: -7231.84797 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 121 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 121, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5650, 122 Adsorbate Molecules, Total Energy: -6840.15989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5660, 122 Adsorbate Molecules, Total Energy: -6696.29131 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5670, 122 Adsorbate Molecules, Total Energy: -6745.29904 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5680, 123 Adsorbate Molecules, Total Energy: -6835.86720 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5690, 122 Adsorbate Molecules, Total Energy: -6730.74990 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5700, 124 Adsorbate Molecules, Total Energy: -7637.59906 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5710, 125 Adsorbate Molecules, Total Energy: -7795.90561 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5720, 124 Adsorbate Molecules, Total Energy: -7467.98620 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5730, 124 Adsorbate Molecules, Total Energy: -7487.19457 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5740, 124 Adsorbate Molecules, Total Energy: -6876.52772 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5750, 124 Adsorbate Molecules, Total Energy: -7423.11831 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5760, 124 Adsorbate Molecules, Total Energy: -7442.99683 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5770, 125 Adsorbate Molecules, Total Energy: -7834.09281 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5780, 125 Adsorbate Molecules, Total Energy: -8200.11637 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5790, 125 Adsorbate Molecules, Total Energy: -8281.36960 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5800, 124 Adsorbate Molecules, Total Energy: -8114.77753 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5810, 124 Adsorbate Molecules, Total Energy: -8483.93693 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5820, 125 Adsorbate Molecules, Total Energy: -8482.20983 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5830, 125 Adsorbate Molecules, Total Energy: -8439.64989 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5840, 126 Adsorbate Molecules, Total Energy: -8366.77163 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5850, 125 Adsorbate Molecules, Total Energy: -8575.29262 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5860, 125 Adsorbate Molecules, Total Energy: -7814.55690 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5870, 123 Adsorbate Molecules, Total Energy: -7442.82352 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5880, 124 Adsorbate Molecules, Total Energy: -7177.06767 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5890, 126 Adsorbate Molecules, Total Energy: -7382.84544 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5900, 126 Adsorbate Molecules, Total Energy: -7370.13841 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5910, 127 Adsorbate Molecules, Total Energy: -7284.57843 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 127 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 127, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5920, 128 Adsorbate Molecules, Total Energy: -7106.85725 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 128 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 128, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5930, 126 Adsorbate Molecules, Total Energy: -7348.48064 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5940, 126 Adsorbate Molecules, Total Energy: -7374.42645 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 126 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 126, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5950, 125 Adsorbate Molecules, Total Energy: -7318.36012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5960, 125 Adsorbate Molecules, Total Energy: -7402.08570 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5970, 125 Adsorbate Molecules, Total Energy: -7190.23533 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 125 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 125, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5980, 123 Adsorbate Molecules, Total Energy: -7392.51867 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 5990, 123 Adsorbate Molecules, Total Energy: -7688.43523 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6000, 123 Adsorbate Molecules, Total Energy: -7647.20066 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6010, 123 Adsorbate Molecules, Total Energy: -7755.19864 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6020, 123 Adsorbate Molecules, Total Energy: -7709.69027 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6030, 124 Adsorbate Molecules, Total Energy: -7620.59837 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6040, 124 Adsorbate Molecules, Total Energy: -7851.17955 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 124 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 124, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6050, 123 Adsorbate Molecules, Total Energy: -7861.36095 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 123 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 123, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6060, 122 Adsorbate Molecules, Total Energy: -7818.35764 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 122 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 122, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6070, 118 Adsorbate Molecules, Total Energy: -7231.08731 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6080, 118 Adsorbate Molecules, Total Energy: -7078.13449 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6090, 119 Adsorbate Molecules, Total Energy: -6710.54266 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6100, 120 Adsorbate Molecules, Total Energy: -6635.62761 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 120 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 120, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6110, 119 Adsorbate Molecules, Total Energy: -6763.54112 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6120, 119 Adsorbate Molecules, Total Energy: -6640.30703 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 119 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 119, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6130, 118 Adsorbate Molecules, Total Energy: -6654.95176 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6140, 118 Adsorbate Molecules, Total Energy: -6636.08662 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 118 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 118, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6150, 117 Adsorbate Molecules, Total Energy: -5947.93007 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6160, 116 Adsorbate Molecules, Total Energy: -5586.38696 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6170, 116 Adsorbate Molecules, Total Energy: -6153.75538 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6180, 116 Adsorbate Molecules, Total Energy: -5880.57318 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6190, 115 Adsorbate Molecules, Total Energy: -5876.78839 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 115 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 115, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6200, 117 Adsorbate Molecules, Total Energy: -5599.76522 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 117 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 117, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6210, 116 Adsorbate Molecules, Total Energy: -5624.32944 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6220, 116 Adsorbate Molecules, Total Energy: -6434.56417 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 116 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 116, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6230, 114 Adsorbate Molecules, Total Energy: -6417.02201 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6240, 113 Adsorbate Molecules, Total Energy: -6574.05200 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6250, 113 Adsorbate Molecules, Total Energy: -6596.07575 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6260, 113 Adsorbate Molecules, Total Energy: -6579.82295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6270, 113 Adsorbate Molecules, Total Energy: -6027.44825 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6280, 113 Adsorbate Molecules, Total Energy: -5583.58315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6290, 114 Adsorbate Molecules, Total Energy: -5743.59213 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6300, 114 Adsorbate Molecules, Total Energy: -5962.17390 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6310, 114 Adsorbate Molecules, Total Energy: -5939.79387 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6320, 114 Adsorbate Molecules, Total Energy: -5540.29447 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6330, 114 Adsorbate Molecules, Total Energy: -5451.02960 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6340, 114 Adsorbate Molecules, Total Energy: -5291.38565 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6350, 114 Adsorbate Molecules, Total Energy: -5920.79545 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 114 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 114, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6360, 112 Adsorbate Molecules, Total Energy: -5868.42536 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6370, 113 Adsorbate Molecules, Total Energy: -5896.52699 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 113 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 113, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6380, 112 Adsorbate Molecules, Total Energy: -5818.77612 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6390, 112 Adsorbate Molecules, Total Energy: -5903.65241 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6400, 112 Adsorbate Molecules, Total Energy: -5923.08360 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6410, 111 Adsorbate Molecules, Total Energy: -5685.73986 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, 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Molsize: 3 +PRODUCTION Cycle: 6450, 110 Adsorbate Molecules, Total Energy: -5706.86315 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6460, 110 Adsorbate Molecules, Total Energy: -5293.65278 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6470, 112 Adsorbate Molecules, Total Energy: -5300.68783 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6480, 111 Adsorbate Molecules, Total Energy: -5296.72097 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6490, 110 Adsorbate Molecules, Total Energy: -5225.29481 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 110 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 110, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6500, 112 Adsorbate Molecules, Total Energy: -5482.10847 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 112 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 112, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6510, 111 Adsorbate Molecules, Total Energy: -5027.32738 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 111 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 111, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6520, 109 Adsorbate Molecules, Total Energy: -4657.98701 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6530, 109 Adsorbate Molecules, Total Energy: -4297.02539 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 109 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 109, Molsize: 3 +Component 0, Molsize: 0 +Component 1, 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Molsize: 3 +PRODUCTION Cycle: 6600, 107 Adsorbate Molecules, Total Energy: -4832.98155 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6610, 107 Adsorbate Molecules, Total Energy: -4959.33489 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6620, 107 Adsorbate Molecules, Total Energy: -4974.28129 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6630, 107 Adsorbate Molecules, Total Energy: -4966.44907 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 107 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 107, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6640, 105 Adsorbate Molecules, Total Energy: -4962.13913 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 105 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 105, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6650, 103 Adsorbate Molecules, Total Energy: -4915.68532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6660, 101 Adsorbate Molecules, Total Energy: -4408.10357 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 101, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6670, 100 Adsorbate Molecules, Total Energy: -4181.91271 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6680, 100 Adsorbate Molecules, Total Energy: -4562.59890 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6690, 100 Adsorbate Molecules, Total Energy: -4996.89366 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6700, 98 Adsorbate Molecules, Total Energy: -4893.63177 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6710, 97 Adsorbate Molecules, Total Energy: -4923.04845 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 97, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 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-5237.58766 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6880, 98 Adsorbate Molecules, Total Energy: -4721.26746 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6890, 99 Adsorbate Molecules, Total Energy: -4963.15443 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 99, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 6900, 97 Adsorbate Molecules, Total Energy: -4185.96792 || 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Adsorbate Molecules, Total Energy: -6113.14669 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9690, 98 Adsorbate Molecules, Total Energy: -6072.44775 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 98 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 98, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9700, 99 Adsorbate Molecules, Total Energy: -6001.02971 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 99, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9710, 98 Adsorbate 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-5543.42478 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 99, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9780, 97 Adsorbate Molecules, Total Energy: -5363.56230 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 97, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9790, 97 Adsorbate Molecules, Total Energy: -5353.53877 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 97 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 97, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9800, 97 Adsorbate Molecules, Total Energy: -5360.21733 || 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1 Molecules || Component 1 [CO2], 99 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 99, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9870, 99 Adsorbate Molecules, Total Energy: -5652.57984 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 99 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 99, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9880, 100 Adsorbate Molecules, Total Energy: -5557.46344 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9890, 100 Adsorbate Molecules, Total Energy: -5569.78455 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 100 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9900, 101 Adsorbate Molecules, Total Energy: -5954.23595 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 101 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 101, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9910, 102 Adsorbate Molecules, Total Energy: -5939.53673 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9920, 103 Adsorbate Molecules, Total Energy: -6549.21122 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9930, 103 Adsorbate Molecules, Total Energy: -6517.50844 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9940, 104 Adsorbate Molecules, Total Energy: -6542.26052 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 9950, 104 Adsorbate Molecules, Total Energy: -6389.40984 || Component 0 [Empty-Box.cif], 1 Molecules || 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Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10050, 103 Adsorbate Molecules, Total Energy: -6585.12521 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10060, 103 Adsorbate Molecules, Total Energy: -6764.97652 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10070, 103 Adsorbate Molecules, Total Energy: -6853.31246 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10080, 102 Adsorbate Molecules, Total Energy: -7196.21183 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10090, 102 Adsorbate Molecules, Total Energy: -7168.09389 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10100, 103 Adsorbate Molecules, Total Energy: -7322.45038 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10110, 103 Adsorbate Molecules, Total Energy: -7331.68535 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10120, 104 Adsorbate Molecules, Total Energy: -7330.39681 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10130, 104 Adsorbate Molecules, Total Energy: -7332.15946 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10140, 104 Adsorbate Molecules, Total Energy: -7380.35221 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10150, 104 Adsorbate Molecules, Total Energy: -7485.04788 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10160, 104 Adsorbate Molecules, Total Energy: -7109.83492 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 104 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 104, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10170, 102 Adsorbate Molecules, Total Energy: -7204.30663 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10180, 103 Adsorbate Molecules, Total Energy: -6989.96791 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10190, 103 Adsorbate Molecules, Total Energy: -6840.34509 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10200, 102 Adsorbate Molecules, Total Energy: -7210.19153 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10210, 103 Adsorbate Molecules, Total Energy: -7291.50965 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 10220, 103 Adsorbate Molecules, Total Energy: -6846.64384 || Component 0 [Empty-Box.cif], 1 Molecules || 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Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14490, 103 Adsorbate Molecules, Total Energy: -2120.72252 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 103 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 103, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14500, 102 Adsorbate Molecules, Total Energy: -2189.45329 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 14510, 102 Adsorbate Molecules, Total Energy: -2186.93786 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 102 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 102, 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[Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 81, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19720, 79 Adsorbate Molecules, Total Energy: -3709.95471 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 79, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19730, 78 Adsorbate Molecules, Total Energy: -3648.70049 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 78, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19740, 76 Adsorbate Molecules, Total Energy: -3483.70215 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 76, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19750, 77 Adsorbate Molecules, Total Energy: -3236.19838 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 77 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 77, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19760, 76 Adsorbate Molecules, Total Energy: -3247.59353 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 76 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 76, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19770, 78 Adsorbate Molecules, Total Energy: -3349.10012 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 78, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19780, 79 Adsorbate Molecules, Total Energy: -2963.15087 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 79, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19790, 78 Adsorbate Molecules, Total Energy: -2582.07251 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 78 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 78, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19800, 79 Adsorbate Molecules, Total Energy: -2575.08804 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 79, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19810, 80 Adsorbate Molecules, Total Energy: -2639.00689 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 80, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19820, 80 Adsorbate Molecules, Total Energy: -2646.27243 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 80, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19830, 79 Adsorbate Molecules, Total Energy: -1839.85265 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 79, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19840, 79 Adsorbate Molecules, Total Energy: -1831.26226 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 79, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19850, 79 Adsorbate Molecules, Total Energy: -1918.27302 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 79 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 79, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19860, 80 Adsorbate Molecules, Total Energy: -1630.02921 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 80 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 80, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19870, 81 Adsorbate Molecules, Total Energy: -1675.76295 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 81, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19880, 81 Adsorbate Molecules, Total Energy: -1792.28504 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 81 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 81, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19890, 83 Adsorbate Molecules, Total Energy: -1597.38170 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 83, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19900, 84 Adsorbate Molecules, Total Energy: -1842.35537 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 84 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 84, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19910, 83 Adsorbate Molecules, Total Energy: -1696.81367 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 83, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19920, 82 Adsorbate Molecules, Total Energy: -1586.10833 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 82, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19930, 82 Adsorbate Molecules, Total Energy: -1862.20338 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 82, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19940, 83 Adsorbate Molecules, Total Energy: -1801.70053 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 83, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19950, 83 Adsorbate Molecules, Total Energy: -1447.52308 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 83, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19960, 83 Adsorbate Molecules, Total Energy: -1673.58601 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 83, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19970, 83 Adsorbate Molecules, Total Energy: -1595.01187 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 83 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 83, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19980, 82 Adsorbate Molecules, Total Energy: -1599.34532 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 82, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +PRODUCTION Cycle: 19990, 82 Adsorbate Molecules, Total Energy: -1667.93744 || Component 0 [Empty-Box.cif], 1 Molecules || Component 1 [CO2], 82 Molecules || +Printing: Component: 0 [ Empty-Box.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ CO2 ], NumMol: 82, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 9702 +Translation Accepted: 7145 +Max Translation: 5.0000000000, 5.0000000000, 5.0000000000 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 9697 +Rotation Accepted: 8079 +Max Rotation: 3.1400000000, 3.1400000000, 3.1400000000 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 0 +Insertion Accepted: 0 +Deletion Performed: 0 +Deletion Accepted: 0 +Reinsertion Performed: 9636 +Reinsertion Accepted: 7194 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ +============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) ========= +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 4000, Average: -3.27843 +BLOCK [1], Blocksize: 4000, Average: -4.11355 +BLOCK [2], Blocksize: 4000, Average: -5.26455 +BLOCK [3], Blocksize: 4000, Average: -4.00477 +BLOCK [4], Blocksize: 4000, Average: -3.17142 +Overall: Average: -3.96655, ErrorBar: 1.50029 +----------------------------- +============================================================== +=================== BLOCK AVERAGES (LOADING: # MOLECULES)============= +COMPONENT [0] (Empty-Box.cif) +BLOCK [0], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 4000, Average: 1.00000, ErrorBar: 0.00000 +Overall: Average: 1.00000, ErrorBar: 0.00000 +---------------------------------------------------------- +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 4000, Average: 110.39675, ErrorBar: 14.89776 +BLOCK [1], Blocksize: 4000, Average: 115.36250, ErrorBar: 23.59064 +BLOCK [2], Blocksize: 4000, Average: 100.12900, ErrorBar: 8.37756 +BLOCK [3], Blocksize: 4000, Average: 107.15575, ErrorBar: 18.15406 +BLOCK [4], Blocksize: 4000, Average: 97.76075, ErrorBar: 19.70995 +Overall: Average: 106.16095, ErrorBar: 12.97838 +---------------------------------------------------------- +====================================================================== +=====================BLOCK AVERAGES (LOADING: mg/g)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 4000, Average: -nan, ErrorBar: -nan +BLOCK [1], Blocksize: 4000, Average: -nan, ErrorBar: -nan +BLOCK [2], Blocksize: 4000, Average: -nan, ErrorBar: -nan +BLOCK [3], Blocksize: 4000, Average: -nan, ErrorBar: -nan +BLOCK [4], Blocksize: 4000, Average: -nan, ErrorBar: -nan +Overall: Average: -nan, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 4000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: mol/kg)============= +COMPONENT [0] (Empty-Box.cif) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 4000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 0.00000 +Framework total mass: 0.00000 +BLOCK [0], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [1], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [2], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [3], Blocksize: 4000, Average: inf, ErrorBar: -nan +BLOCK [4], Blocksize: 4000, Average: inf, ErrorBar: -nan +Overall: Average: inf, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: g/L)============= +COMPONENT [1] (CO2) +Total Unit Cells 357911 +BLOCK [0], Blocksize: 4000, Average: 24.19017, ErrorBar: 3.22194 +BLOCK [1], Blocksize: 4000, Average: 25.11199, ErrorBar: 5.14762 +BLOCK [2], Blocksize: 4000, Average: 21.76866, ErrorBar: 1.82720 +BLOCK [3], Blocksize: 4000, Average: 23.27164, ErrorBar: 3.95330 +BLOCK [4], Blocksize: 4000, Average: 21.22729, ErrorBar: 4.28066 +Overall: Average: 23.11395, ErrorBar: 2.90442 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (VOLUME Å^3)================ +BLOCK [0], Blocksize: 4000, Average: 333412.24293, ErrorBar: 2011.90488 +BLOCK [1], Blocksize: 4000, Average: 335648.77556, ErrorBar: 431.62041 +BLOCK [2], Blocksize: 4000, Average: 336062.87007, ErrorBar: 208.92622 +BLOCK [3], Blocksize: 4000, Average: 336423.32139, ErrorBar: 675.55525 +BLOCK [4], Blocksize: 4000, Average: 336481.03796, ErrorBar: 202.98052 +Overall: Average: 335605.64958, ErrorBar: 2272.76662 +---------------------------------------------------------- +============================================================== +=====================GIBBS MONTE CARLO STATISTICS===================== +GIBBS VOLUME MOVE ATTEMPTS: 1899 +GIBBS VOLUME MOVE ACCEPTED: 58 +GIBBS VOLUME MOVE TOOK : 0.00000 [seconds] +GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: 19631 +GIBBS PARTICLE TRANSFER MOVE ACCEPTED: 4525 +====================================================================== +=============================== +== PRODUCTION PHASE ENDS == +=============================== +Work took 39.239159 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [1] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: -1527.54160; Real: -270.83421 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: -1527.54160, Real: -270.83421 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 1328.00456, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 1015339.51698 (1221173.49428 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 1014010.58086 (1219575.15054 kJ/mol) +HostEwald took 0.02180 sec +Ewald Summation (total energy) on the CPU took 0.02180 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 15376, GPU WV: 15376 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +VDW + Real on the GPU took 0.00043 secs +Ewald Summation (total energy) on the GPU took 0.00019 secs +Total GPU Energy: +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +Random Numbers Regenerated 4 times, offset: 184357, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +======================== ENERGY SUMMARY (Simulation 1) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -5335.94531 (-6417.67101 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -1194.44778 (-1436.59136 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 150.05623 (180.47628 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -50.36692 (-60.57752 [K]) +Total Energy: -6430.70378 (-7734.36361 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -5335.94531 (-6417.67101 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -1194.44778 (-1436.59136 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 150.05623 (180.47628 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -50.36692 (-60.57752 [K]) +Total Energy: -6430.70378 (-7734.36361 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -5335.94531 (-6417.67101 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -1194.44778 (-1436.59136 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 150.05623 (180.47628 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -50.36692 (-60.57752 [K]) +Total Energy: -6430.70378 (-7734.36361 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -1527.54160 (-1837.21137 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -270.83421 (-325.73888 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -0.93156 (-1.12041 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -16.58011 (-19.94130 [K]) +Total Energy: -1815.88747 (-2184.01196 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 3808.40372 (4580.45964 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 923.61357 (1110.85247 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -150.98779 (-181.59668 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 33.78681 (40.63622 [K]) +Total Energy: 4614.81631 (5550.35165 [K]) +======================================================================== + *** CHECK DELTA_E (RUNNING FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 3808.40372 (4580.45964 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 923.61357 (1110.85247 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -150.98779 (-181.59668 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 33.78681 (40.63622 [K]) +Total Energy: 4614.81631 (5550.35165 [K]) +======================================================================== + *** ENERGY DRIFT (CPU FINAL - RUNNING FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** GPU DRIFT (GPU FINAL - CPU FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -0.00000 (-0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -0.00000 (-0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 1) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 1509.14923 (1815.09043 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -204.83622 (-246.36149 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 23.52753 (28.29713 [K]) +Total Energy: 1327.84055 (1597.02607 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 1165.77402 (1402.10472 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 702.37672 (844.76554 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 6.68656 (8.04209 [K]) +Total Energy: 1874.83730 (2254.91235 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Summary for simulation 1 +PseudoAtom Type: C_co2[0], #: 84 +PseudoAtom Type: O_co2[1], #: 168 diff --git a/Examples/SaveOutputToFile/Gibbs/force_field.def b/Examples/SaveOutputToFile/Gibbs/force_field.def new file mode 100644 index 0000000..3274c4a --- /dev/null +++ b/Examples/SaveOutputToFile/Gibbs/force_field.def @@ -0,0 +1,10 @@ +# rules to overwrite +3 +# +C_co2 C_co2 truncated yes +C_co2 O_co2 truncated yes +O_co2 O_co2 truncated yes +# number of defined interactions +0 +# mixing rules to overwrite +0 diff --git a/Examples/SaveOutputToFile/Gibbs/force_field_mixing_rules.def b/Examples/SaveOutputToFile/Gibbs/force_field_mixing_rules.def new file mode 100644 index 0000000..2a6abdf --- /dev/null +++ b/Examples/SaveOutputToFile/Gibbs/force_field_mixing_rules.def @@ -0,0 +1,11 @@ +# general rule for shifted vs truncated +truncated +# general rule tailcorrections +no +# number of defined interactions +2 +# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these +C_co2 lennard-jones 27.0 2.80 +O_co2 lennard-jones 79.0 3.05 +# general mixing rule for Lennard-Jones +Lorentz-Berthelot diff --git a/Examples/SaveOutputToFile/Gibbs/pseudo_atoms.def b/Examples/SaveOutputToFile/Gibbs/pseudo_atoms.def new file mode 100644 index 0000000..29faa18 --- /dev/null +++ b/Examples/SaveOutputToFile/Gibbs/pseudo_atoms.def @@ -0,0 +1,5 @@ +#number of pseudo atoms +2 +#type print as chem oxi mass charge pol. +C_co2 yes C C 0 12.0 0.70 0.0 +O_co2 yes O O 0 15.9994 -0.35 0.0 diff --git a/Examples/SaveOutputToFile/Gibbs/simulation.input b/Examples/SaveOutputToFile/Gibbs/simulation.input new file mode 100644 index 0000000..1202374 --- /dev/null +++ b/Examples/SaveOutputToFile/Gibbs/simulation.input @@ -0,0 +1,49 @@ +NumberOfInitializationCycles 20000 +NumberOfEquilibrationCycles 0 +NumberOfProductionCycles 20000 + +UseMaxStep yes +MaxStepPerCycle 1 + +RestartFile no +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 +NumberOfBlocks 1 +AdsorbateAllocateSpace 10240 +NumberOfSimulations 2 +SingleSimulation no + +DifferentFrameworks yes +InputFileType cif +FrameworkName Empty-Box Empty-Box +UnitCells 0 39 39 39 +UnitCells 1 71 71 71 + +ChargeMethod Ewald +Temperature 240 +Pressure 1e1 + +PrintEvery 10 +MoviesEvery 10 + +OverlapCriteria 1e5 +CutOffVDW 15.0 +CutOffCoulomb 15.0 +EwaldPrecision 1e-6 + +GibbsVolumeChangeProbability 0.1 + +StructureFactor_Multiplier 8 + +SaveOutputToFile yes + +Component 0 MoleculeName CO2 + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 1.0 + TranslationProbability 1.0 + RotationProbability 1.0 + ReinsertionProbability 1.0 + GibbsParticleXferProbability 1.0 + CreateNumberOfMolecules 852 151 diff --git a/Examples/SaveOutputToFile/MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif b/Examples/SaveOutputToFile/MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif new file mode 100644 index 0000000..3aa4a3c --- /dev/null +++ b/Examples/SaveOutputToFile/MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif @@ -0,0 +1,201 @@ +data_MATVAF_clean +_audit_creation_date 2014-07-02 +_audit_creation_method 'Materials Studio' +_symmetry_space_group_name_H-M 'P1' +_symmetry_Int_Tables_number 1 +_symmetry_cell_setting triclinic +loop_ +_symmetry_equiv_pos_as_xyz + x,y,z +_cell_length_a 12.9938 +_cell_length_b 13.0908 +_cell_length_c 22.3180 +_cell_angle_alpha 90.0000 +_cell_angle_beta 90.0000 +_cell_angle_gamma 102.5820 +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge +C 0.1557 0.0397 0.70646 -0.083 +C 0.1529 0.0334 0.64613 -0.174 +C 0.21 0.1147 0.61301 0.33 +C 0.2674 0.2012 0.6414 -0.174 +C 0.2674 0.2002 0.70353 -0.083 +C 0.1191 0.1198 0.51878 0.643 +C 0.1253 0.1267 0.45273 -0.227 +C 0.2218 0.1278 0.42299 0.151 +C 0.3126 0.1224 0.45467 -0.227 +C 0.3109 0.1159 0.52129 0.643 +C 0.4057 0.1209 0.42531 -0.032 +C 0.4095 0.128 0.36224 -0.032 +C 0.3213 0.1338 0.33 -0.227 +C 0.224 0.1329 0.35931 0.151 +C 0.132 0.1378 0.32859 -0.227 +C 0.0399 0.1366 0.3577 -0.032 +C 0.0358 0.131 0.42078 -0.032 +C 0.1346 0.1438 0.26174 0.643 +C 0.3248 0.1362 0.2651 0.643 +C 0.2362 0.1461 0.16988 0.33 +C 0.2809 0.2385 0.14305 -0.174 +C 0.287 0.2414 0.08031 -0.083 +C 0.2029 0.066 0.07514 -0.083 +C 0.1937 0.0588 0.13798 -0.174 +C 0.2545 0.3401 0.8837 0.751 +C 0.2537 0.4549 0.87719 -0.087 +C 0.2435 0.4931 0.8193 -0.083 +C 0.2403 0.5973 0.8111 -0.305 +C 0.2439 0.6642 0.8623 0.178 +C 0.2542 0.624 0.9201 0.178 +C 0.2591 0.5171 0.92542 -0.237 +C 0.2379 0.7709 0.85604 -0.237 +C 0.2417 0.833 0.90461 -0.087 +C 0.2531 0.7921 0.9629 -0.083 +C 0.2566 0.6894 0.96959 -0.305 +C 0.2355 0.9451 0.8974 0.751 +C 0.0424 0.1258 0.90145 0.751 +C 0.9285 0.1313 0.90786 -0.087 +C 0.8698 0.1326 0.85741 -0.237 +C 0.7635 0.142 0.86296 0.178 +C 0.7218 0.1487 0.92102 0.178 +C 0.7841 0.1481 0.97158 -0.305 +C 0.8865 0.14 0.9652 -0.083 +C 0.6998 0.1445 0.81098 -0.305 +C 0.5951 0.1517 0.81716 -0.083 +C 0.553 0.1575 0.87463 -0.087 +C 0.6139 0.1577 0.92546 -0.237 +C 0.4391 0.1628 0.88202 0.751 +C 0.8443 0.9603 0.20646 -0.083 +C 0.8471 0.9666 0.14613 -0.174 +C 0.79 0.8853 0.11301 0.33 +C 0.7326 0.7988 0.1414 -0.174 +C 0.7326 0.7998 0.20353 -0.083 +C 0.8809 0.8802 0.01878 0.643 +C 0.8747 0.8733 0.95273 -0.227 +C 0.7782 0.8722 0.92299 0.151 +C 0.6874 0.8776 0.95467 -0.227 +C 0.6891 0.8841 0.02129 0.643 +C 0.5943 0.8791 0.92531 -0.032 +C 0.5905 0.872 0.86224 -0.032 +C 0.6787 0.8662 0.83 -0.227 +C 0.776 0.8671 0.85931 0.151 +C 0.868 0.8622 0.82859 -0.227 +C 0.9601 0.8634 0.8577 -0.032 +C 0.9642 0.869 0.92078 -0.032 +C 0.8654 0.8562 0.76174 0.643 +C 0.6752 0.8638 0.7651 0.643 +C 0.7638 0.8539 0.66988 0.33 +C 0.7191 0.7615 0.64305 -0.174 +C 0.713 0.7586 0.58031 -0.083 +C 0.7971 0.934 0.57514 -0.083 +C 0.8063 0.9412 0.63798 -0.174 +C 0.7455 0.6599 0.3837 0.751 +C 0.7463 0.5451 0.37719 -0.087 +C 0.7565 0.5069 0.3193 -0.083 +C 0.7597 0.4027 0.3111 -0.305 +C 0.7561 0.3358 0.3623 0.178 +C 0.7458 0.376 0.4201 0.178 +C 0.7409 0.4829 0.42542 -0.237 +C 0.7621 0.2291 0.35604 -0.237 +C 0.7583 0.167 0.40461 -0.087 +C 0.7469 0.2079 0.4629 -0.083 +C 0.7434 0.3106 0.46959 -0.305 +C 0.7645 0.0549 0.3974 0.751 +C 0.9576 0.8742 0.40145 0.751 +C 0.0715 0.8687 0.40786 -0.087 +C 0.1302 0.8674 0.35741 -0.237 +C 0.2365 0.858 0.36296 0.178 +C 0.2782 0.8513 0.42102 0.178 +C 0.2159 0.8519 0.47158 -0.305 +C 0.1135 0.86 0.4652 -0.083 +C 0.3002 0.8555 0.31098 -0.305 +C 0.4049 0.8483 0.31716 -0.083 +C 0.447 0.8425 0.37463 -0.087 +C 0.3861 0.8423 0.42546 -0.237 +C 0.5609 0.8372 0.38202 0.751 +H 0.1157 0.9834 0.7291 0.179 +H 0.1119 0.9735 0.6268 0.161 +H 0.3057 0.2594 0.6195 0.161 +H 0.3089 0.2587 0.7239 0.179 +H 0.4667 0.1152 0.4474 0.132 +H 0.4739 0.1286 0.3419 0.132 +H 0.9782 0.1396 0.3355 0.132 +H 0.9714 0.1302 0.4411 0.132 +H 0.3073 0.2995 0.1662 0.161 +H 0.3176 0.3052 0.0607 0.179 +H 0.1747 0.0059 0.0516 0.179 +H 0.1594 0.9957 0.1571 0.161 +H 0.2387 0.4476 0.7857 0.138 +H 0.2359 0.6242 0.7719 0.181 +H 0.2664 0.4889 0.964 0.149 +H 0.2311 0.7987 0.8173 0.149 +H 0.2583 0.8364 0.997 0.138 +H 0.2606 0.6619 0.0087 0.181 +H 0.8996 0.1272 0.819 0.149 +H 0.7555 0.1532 0.0104 0.181 +H 0.9295 0.1402 0.9996 0.138 +H 0.729 0.1412 0.7722 0.181 +H 0.5524 0.1527 0.7827 0.138 +H 0.584 0.164 0.9638 0.149 +H 0.8843 0.0166 0.2291 0.179 +H 0.8881 0.0265 0.1268 0.161 +H 0.6943 0.7406 0.1195 0.161 +H 0.6911 0.7413 0.2239 0.179 +H 0.5333 0.8848 0.9474 0.132 +H 0.5261 0.8714 0.8419 0.132 +H 0.0218 0.8604 0.8355 0.132 +H 0.0286 0.8698 0.9411 0.132 +H 0.6927 0.7005 0.6662 0.161 +H 0.6824 0.6948 0.5607 0.179 +H 0.8253 0.9941 0.5516 0.179 +H 0.8406 0.0043 0.6571 0.161 +H 0.7613 0.5524 0.2857 0.138 +H 0.7641 0.3758 0.2719 0.181 +H 0.7336 0.5111 0.464 0.149 +H 0.7689 0.2013 0.3173 0.149 +H 0.7417 0.1636 0.497 0.138 +H 0.7394 0.3381 0.5087 0.181 +H 0.1004 0.8728 0.319 0.149 +H 0.2445 0.8468 0.5104 0.181 +H 0.0705 0.8598 0.4996 0.138 +H 0.271 0.8588 0.2722 0.181 +H 0.4476 0.8473 0.2827 0.138 +H 0.416 0.836 0.4638 0.149 +N 0.2132 0.123 0.73587 0.013 +N 0.213 0.1102 0.54783 -0.405 +N 0.2308 0.1427 0.23514 -0.405 +N 0.2497 0.1544 0.0475 0.013 +N 0.7868 0.877 0.23587 0.013 +N 0.787 0.8898 0.04783 -0.405 +N 0.7692 0.8573 0.73514 -0.405 +N 0.7503 0.8456 0.5475 0.013 +O 0.0397 0.1194 0.54666 -0.493 +O 0.3862 0.1097 0.55022 -0.493 +O 0.0574 0.1485 0.23151 -0.493 +O 0.4041 0.1361 0.23545 -0.493 +O 0.4076 0.1731 0.93303 -0.668 +O 0.38489 0.1523 0.83463 -0.668 +O 0.075 0.1138 0.84945 -0.668 +O 0.09586 0.1323 0.94928 -0.668 +O 0.2421 0.9979 0.94436 -0.668 +O 0.2214 0.9769 0.84579 -0.668 +O 0.2623 0.3069 0.9359 -0.668 +O 0.2433 0.2874 0.83769 -0.668 +O 0.9603 0.8806 0.04666 -0.493 +O 0.6138 0.8903 0.05022 -0.493 +O 0.9426 0.8515 0.73151 -0.493 +O 0.5959 0.8639 0.73545 -0.493 +O 0.5924 0.8269 0.43303 -0.668 +O 0.61511 0.8477 0.33463 -0.668 +O 0.925 0.8862 0.34945 -0.668 +O 0.90414 0.8677 0.44928 -0.668 +O 0.7579 0.0021 0.44436 -0.668 +O 0.7786 0.0231 0.34579 -0.668 +O 0.7377 0.6931 0.4359 -0.668 +O 0.7567 0.7126 0.33769 -0.668 +Zn 0.22696 0.12932 0.82632 1.001 +Zn 0.25449 0.15603 0.95685 1.001 +Zn 0.77304 0.87068 0.32632 1.001 +Zn 0.74551 0.84397 0.45685 1.001 \ No newline at end of file diff --git a/Examples/SaveOutputToFile/Output/System_0_MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif_3_3_2_296.000000_500000.000000.data b/Examples/SaveOutputToFile/Output/System_0_MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif_3_3_2_296.000000_500000.000000.data new file mode 100644 index 0000000..7f87a81 --- /dev/null +++ b/Examples/SaveOutputToFile/Output/System_0_MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif_3_3_2_296.000000_500000.000000.data @@ -0,0 +1,852 @@ +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 0.97300 +Checking: Current Fugacity Coeff for 2 component: 0.98947 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 3240, 10240 +Component allocate_sizes are: 3240, 10240 +Allocated Blocksum size: 24001, vdw_real size: 24001, fourier_size: 0 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.03011 +Box Volume: 66691.94698 +Box Beta: 0.00407 +Box Temperature: 296.00000 +--------------------------------------------------------------- +================= MOL FRACTIONS ================= +Component [1] (CO2), Mol Fraction: 0.50000 +Component [2] (methane), Mol Fraction: 0.50000 +================================================= +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [0-2], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-2], VDW: 0.00000, Real: 0.00000 +Compoent [2-2], VDW: 0.00000, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 0.00000, Host-Host Fourier: 45015.24699, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 9563024.14332 (11501681.37235 kJ/mol) +Component: 1, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 2, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 9909165.51672 (11917994.00807 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 2, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.40941 sec +Ewald Summation (total energy) on the CPU took 0.40941 secs +Component 0, Intra Exclusion Energy: -9909165.51672 (-11917994.00807 kJ/mol) +Component 0, Atom Self Exclusion Energy: 9563024.14332 (11501681.37235 kJ/mol) +DEBUG: comp: 0, IntraE: -9909165.51672, SelfE: 9563024.14332 +Component 1, Intra Exclusion Energy: -15222.08930 (-18307.97646 kJ/mol) +Component 1, Atom Self Exclusion Energy: 15270.98300 (18366.78210 kJ/mol) +DEBUG: comp: 1, IntraE: -15222.08930, SelfE: 15270.98300 +Component 2, Intra Exclusion Energy: 0.00000 (0.00000 kJ/mol) +Component 2, Atom Self Exclusion Energy: 0.00000 (0.00000 kJ/mol) +DEBUG: comp: 2, IntraE: 0.00000, SelfE: 0.00000 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 155520 155520 168480 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 6900, GPU WV: 6900 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: -0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: -0.00000 imag: -0.00000 +Framework Wave Vector 9, real: -0.00000 imag: -0.00000 +VDW + Real on the GPU took 0.00000 secs +Ewald Summation (total energy) on the GPU took 0.00283 secs +Total GPU Energy: +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 0 full molecule +Component 2, Need to create 0 full molecule +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: 0.00000, Real: 0.00000 +Compoent [0-2], VDW: 0.00000, Real: 0.00000 +Compoent [1-1], VDW: 0.00000, Real: 0.00000 +Compoent [1-2], VDW: 0.00000, Real: 0.00000 +Compoent [2-2], VDW: 0.00000, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 0.00000, Host-Host Fourier: 45015.24699, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 9563024.14332 (11501681.37235 kJ/mol) +Component: 1, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 2, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 9909165.51672 (11917994.00807 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 2, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.41230 sec +Ewald Summation (total energy) on the CPU took 0.41230 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 6900, GPU WV: 6900 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: -0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: -0.00000 imag: -0.00000 +Framework Wave Vector 9, real: -0.00000 imag: -0.00000 +VDW + Real on the GPU took 0.00000 secs +Ewald Summation (total energy) on the GPU took 0.00281 secs +Total GPU Energy: +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.03011, temp: 296.00000 +CBMC Uses 10 trial positions and 10 trial orientations +================================== +== RUNNING INITIALIZATION PHASE == +================================== +Number of Frameworks: 1 +INITIALIZATION Cycle: 0, 1 Adsorbate Molecules, Total Energy: 389780.06339 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 1 Molecules || Component 2 [methane], 0 Molecules || +INITIALIZATION Cycle: 5000, 184 Adsorbate Molecules, Total Energy: 24501.55087 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 146 Molecules || Component 2 [methane], 38 Molecules || +INITIALIZATION Cycle: 10000, 243 Adsorbate Molecules, Total Energy: -106237.97580 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 197 Molecules || Component 2 [methane], 46 Molecules || +INITIALIZATION Cycle: 15000, 260 Adsorbate Molecules, Total Energy: -156250.08132 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 223 Molecules || Component 2 [methane], 37 Molecules || +INITIALIZATION Cycle: 20000, 282 Adsorbate Molecules, Total Energy: -218845.91470 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 246 Molecules || Component 2 [methane], 36 Molecules || +INITIALIZATION Cycle: 25000, 270 Adsorbate Molecules, Total Energy: -205289.82351 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 241 Molecules || Component 2 [methane], 29 Molecules || +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 2887 +Translation Accepted: 803 +Max Translation: 0.3808991479, 0.3745271133, 0.4361519690 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 2926 +Rotation Accepted: 1415 +Max Rotation: 0.3425993732, 0.3425993732, 0.3425993732 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 1562 +Insertion Accepted: 440 +Deletion Performed: 1500 +Deletion Accepted: 286 +Reinsertion Performed: 3100 +Reinsertion Accepted: 365 +==================================================== +=====================IDENTITY SWAP MOVES===================== +Identity Swap Performed, FROM [CO2 (1)] TO [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif (0)]: 0 (0 Accepted) +Identity Swap Performed, FROM [CO2 (1)] TO [methane (2)]: 1668 (507 Accepted) +============================================================= +================================================================================================ +======================== MOVE STATISTICS FOR COMPONENT [2] (methane) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 3648 +Translation Accepted: 1242 +Max Translation: 0.6282586402, 0.6177485464, 0.7193931635 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 1857 +Insertion Accepted: 452 +Deletion Performed: 1877 +Deletion Accepted: 310 +Reinsertion Performed: 3719 +Reinsertion Accepted: 462 +==================================================== +=====================IDENTITY SWAP MOVES===================== +Identity Swap Performed, FROM [methane (2)] TO [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif (0)]: 0 (0 Accepted) +Identity Swap Performed, FROM [methane (2)] TO [CO2 (1)]: 1699 (614 Accepted) +============================================================= +================================================================================================ +=============================== +== INITIALIZATION PHASE ENDS == +=============================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.03011, temp: 296.00000 +CBMC Uses 10 trial positions and 10 trial orientations +================================== +== RUNNING EQUILIBRATION PHASE == +================================== +Number of Frameworks: 1 +=============================== +== EQUILIBRATION PHASE ENDS == +=============================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.03011, temp: 296.00000 +CBMC Uses 10 trial positions and 10 trial orientations +================================== +== RUNNING PRODUCTION PHASE == +================================== +Number of Frameworks: 1 +PRODUCTION Cycle: 0, 296 Adsorbate Molecules, Total Energy: -262834.22883 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 261 Molecules || Component 2 [methane], 35 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 261, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 35, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 5000, 281 Adsorbate Molecules, Total Energy: -250140.09548 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 251 Molecules || Component 2 [methane], 30 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 251, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 30, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 10000, 297 Adsorbate Molecules, Total Energy: -272236.33123 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 252 Molecules || Component 2 [methane], 45 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 252, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 45, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 15000, 291 Adsorbate Molecules, Total Energy: -265209.37154 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 259 Molecules || Component 2 [methane], 32 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 259, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 32, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 20000, 283 Adsorbate Molecules, Total Energy: -247562.40279 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 255 Molecules || Component 2 [methane], 28 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 255, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 28, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 25000, 301 Adsorbate Molecules, Total Energy: -287524.57381 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 267 Molecules || Component 2 [methane], 34 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 267, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 34, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 30000, 288 Adsorbate Molecules, Total Energy: -258407.52891 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 260 Molecules || Component 2 [methane], 28 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 260, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 28, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 35000, 293 Adsorbate Molecules, Total Energy: -266550.30509 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 263 Molecules || Component 2 [methane], 30 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 263, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 30, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 40000, 287 Adsorbate Molecules, Total Energy: -261782.48167 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 259 Molecules || Component 2 [methane], 28 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 259, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 28, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 45000, 285 Adsorbate Molecules, Total Energy: -247891.64141 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 247 Molecules || Component 2 [methane], 38 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 247, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 38, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 50000, 284 Adsorbate Molecules, Total Energy: -241080.50309 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 252 Molecules || Component 2 [methane], 32 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 252, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 32, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 55000, 281 Adsorbate Molecules, Total Energy: -240735.29972 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 248 Molecules || Component 2 [methane], 33 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 248, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 33, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 60000, 284 Adsorbate Molecules, Total Energy: -252470.05194 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 255 Molecules || Component 2 [methane], 29 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 255, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 29, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 65000, 290 Adsorbate Molecules, Total Energy: -260169.30422 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 256 Molecules || Component 2 [methane], 34 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 256, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 34, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 70000, 292 Adsorbate Molecules, Total Energy: -253594.00889 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 255 Molecules || Component 2 [methane], 37 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 255, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 37, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 75000, 283 Adsorbate Molecules, Total Energy: -232415.92033 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 252 Molecules || Component 2 [methane], 31 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 252, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 31, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 80000, 283 Adsorbate Molecules, Total Energy: -240064.80039 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 253 Molecules || Component 2 [methane], 30 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 253, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 30, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 85000, 271 Adsorbate Molecules, Total Energy: -210035.77781 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 236 Molecules || Component 2 [methane], 35 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 236, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 35, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 90000, 284 Adsorbate Molecules, Total Energy: -238605.66133 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 241 Molecules || Component 2 [methane], 43 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 241, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 43, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +PRODUCTION Cycle: 95000, 284 Adsorbate Molecules, Total Energy: -241827.27910 || Component 0 [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif], 1 Molecules || Component 1 [CO2], 249 Molecules || Component 2 [methane], 35 Molecules || +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 249, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 35, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 12875 +Translation Accepted: 5931 +Max Translation: 0.4425508835, 0.4351474815, 0.5067468391 +=========================================================== +=====================ROTATION MOVES======================== +Rotation Performed: 12795 +Rotation Accepted: 6449 +Max Rotation: 0.2948103278, 0.2948103278, 0.2948103278 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 6560 +Insertion Accepted: 1276 +Deletion Performed: 6528 +Deletion Accepted: 1097 +Reinsertion Performed: 13114 +Reinsertion Accepted: 914 +==================================================== +=====================IDENTITY SWAP MOVES===================== +Identity Swap Performed, FROM [CO2 (1)] TO [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif (0)]: 0 (0 Accepted) +Identity Swap Performed, FROM [CO2 (1)] TO [methane (2)]: 7346 (1988 Accepted) +============================================================= +================================================================================================ +======================== MOVE STATISTICS FOR COMPONENT [2] (methane) ======================== +=====================TRANSLATION MOVES===================== +Translation Performed: 16209 +Translation Accepted: 7614 +Max Translation: 0.5406231014, 0.5315790563, 0.6190453076 +=========================================================== +=====================SWAP MOVES===================== +Insertion Performed: 8103 +Insertion Accepted: 1279 +Deletion Performed: 8141 +Deletion Accepted: 1162 +Reinsertion Performed: 16205 +Reinsertion Accepted: 1261 +==================================================== +=====================IDENTITY SWAP MOVES===================== +Identity Swap Performed, FROM [methane (2)] TO [MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif (0)]: 0 (0 Accepted) +Identity Swap Performed, FROM [methane (2)] TO [CO2 (1)]: 7300 (2060 Accepted) +============================================================= +================================================================================================ +============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) ========= +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 20000, Average: -21.28440 +BLOCK [1], Blocksize: 20000, Average: -25.75555 +BLOCK [2], Blocksize: 20000, Average: -25.35283 +BLOCK [3], Blocksize: 20000, Average: -27.35501 +BLOCK [4], Blocksize: 20000, Average: -24.52364 +Overall: Average: -24.85428, ErrorBar: 4.01675 +----------------------------- +COMPONENT [2] (methane) +BLOCK [0], Blocksize: 20000, Average: -19.25611 +BLOCK [1], Blocksize: 20000, Average: -18.76734 +BLOCK [2], Blocksize: 20000, Average: -19.93915 +BLOCK [3], Blocksize: 20000, Average: -22.43537 +BLOCK [4], Blocksize: 20000, Average: -20.73127 +Overall: Average: -20.22585, ErrorBar: 2.57484 +----------------------------- +============================================================== +=================== BLOCK AVERAGES (LOADING: # MOLECULES)============= +COMPONENT [0] (MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif) +BLOCK [0], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 +Overall: Average: 1.00000, ErrorBar: 0.00000 +---------------------------------------------------------- +COMPONENT [1] (CO2) +BLOCK [0], Blocksize: 20000, Average: 257.53070, ErrorBar: 10.22926 +BLOCK [1], Blocksize: 20000, Average: 265.27815, ErrorBar: 11.06200 +BLOCK [2], Blocksize: 20000, Average: 250.03505, ErrorBar: 13.50646 +BLOCK [3], Blocksize: 20000, Average: 258.29010, ErrorBar: 8.23336 +BLOCK [4], Blocksize: 20000, Average: 245.20695, ErrorBar: 12.71862 +Overall: Average: 255.26819, ErrorBar: 13.94459 +---------------------------------------------------------- +COMPONENT [2] (methane) +BLOCK [0], Blocksize: 20000, Average: 36.39270, ErrorBar: 12.01241 +BLOCK [1], Blocksize: 20000, Average: 30.00380, ErrorBar: 11.38804 +BLOCK [2], Blocksize: 20000, Average: 35.54860, ErrorBar: 7.57072 +BLOCK [3], Blocksize: 20000, Average: 32.51685, ErrorBar: 8.68882 +BLOCK [4], Blocksize: 20000, Average: 37.29565, ErrorBar: 11.37582 +Overall: Average: 34.35152, ErrorBar: 5.40637 +---------------------------------------------------------- +====================================================================== +=====================BLOCK AVERAGES (LOADING: mg/g)============= +COMPONENT [0] (MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif) +Framework component 0, molar mass: 1958.97600 +Framework total mass: 35261.56800 +BLOCK [0], Blocksize: 20000, Average: 55.55556, ErrorBar: 0.00000 +BLOCK [1], Blocksize: 20000, Average: 55.55556, ErrorBar: 0.00000 +BLOCK [2], Blocksize: 20000, Average: 55.55556, ErrorBar: 0.00000 +BLOCK [3], Blocksize: 20000, Average: 55.55556, ErrorBar: 0.00000 +BLOCK [4], Blocksize: 20000, Average: 55.55556, ErrorBar: 0.00000 +Overall: Average: 55.55556, ErrorBar: -nan +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 1958.97600 +Framework total mass: 35261.56800 +BLOCK [0], Blocksize: 20000, Average: 321.34254, ErrorBar: 12.76391 +BLOCK [1], Blocksize: 20000, Average: 331.00968, ErrorBar: 13.80299 +BLOCK [2], Blocksize: 20000, Average: 311.98959, ErrorBar: 16.85314 +BLOCK [3], Blocksize: 20000, Average: 322.29010, ErrorBar: 10.27345 +BLOCK [4], Blocksize: 20000, Average: 305.96517, ErrorBar: 15.87008 +Overall: Average: 318.51942, ErrorBar: 17.39983 +---------------------------------------------------------- +COMPONENT [2] (methane) +Framework component 0, molar mass: 1958.97600 +Framework total mass: 35261.56800 +BLOCK [0], Blocksize: 20000, Average: 16.51325, ErrorBar: 5.45065 +BLOCK [1], Blocksize: 20000, Average: 13.61428, ErrorBar: 5.16735 +BLOCK [2], Blocksize: 20000, Average: 16.13024, ErrorBar: 3.43523 +BLOCK [3], Blocksize: 20000, Average: 14.75458, ErrorBar: 3.94257 +BLOCK [4], Blocksize: 20000, Average: 16.92297, ErrorBar: 5.16180 +Overall: Average: 15.58706, ErrorBar: 2.45315 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: mol/kg)============= +COMPONENT [0] (MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif) +Framework component 0, molar mass: 1958.97600 +Framework total mass: 35261.56800 +BLOCK [0], Blocksize: 20000, Average: 0.02836, ErrorBar: -nan +BLOCK [1], Blocksize: 20000, Average: 0.02836, ErrorBar: -nan +BLOCK [2], Blocksize: 20000, Average: 0.02836, ErrorBar: -nan +BLOCK [3], Blocksize: 20000, Average: 0.02836, ErrorBar: -nan +BLOCK [4], Blocksize: 20000, Average: 0.02836, ErrorBar: -nan +Overall: Average: 0.02836, ErrorBar: 0.00000 +---------------------------------------------------------- +COMPONENT [1] (CO2) +Framework component 0, molar mass: 1958.97600 +Framework total mass: 35261.56800 +BLOCK [0], Blocksize: 20000, Average: 7.30344, ErrorBar: 0.29010 +BLOCK [1], Blocksize: 20000, Average: 7.52315, ErrorBar: 0.31371 +BLOCK [2], Blocksize: 20000, Average: 7.09087, ErrorBar: 0.38304 +BLOCK [3], Blocksize: 20000, Average: 7.32497, ErrorBar: 0.23349 +BLOCK [4], Blocksize: 20000, Average: 6.95394, ErrorBar: 0.36069 +Overall: Average: 7.23928, ErrorBar: 0.39546 +---------------------------------------------------------- +COMPONENT [2] (methane) +Framework component 0, molar mass: 1958.97600 +Framework total mass: 35261.56800 +BLOCK [0], Blocksize: 20000, Average: 1.03208, ErrorBar: 0.34067 +BLOCK [1], Blocksize: 20000, Average: 0.85089, ErrorBar: 0.32296 +BLOCK [2], Blocksize: 20000, Average: 1.00814, ErrorBar: 0.21470 +BLOCK [3], Blocksize: 20000, Average: 0.92216, ErrorBar: 0.24641 +BLOCK [4], Blocksize: 20000, Average: 1.05769, ErrorBar: 0.32261 +Overall: Average: 0.97419, ErrorBar: 0.15332 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (LOADING: g/L)============= +COMPONENT [1] (CO2) +Total Unit Cells 18 +BLOCK [0], Blocksize: 20000, Average: 564.25515, ErrorBar: -nan +BLOCK [1], Blocksize: 20000, Average: 581.22998, ErrorBar: -nan +BLOCK [2], Blocksize: 20000, Average: 547.83203, ErrorBar: -nan +BLOCK [3], Blocksize: 20000, Average: 565.91901, ErrorBar: -nan +BLOCK [4], Blocksize: 20000, Average: 537.25356, ErrorBar: -nan +Overall: Average: 559.29795, ErrorBar: 30.55289 +---------------------------------------------------------- +COMPONENT [2] (methane) +Total Unit Cells 18 +BLOCK [0], Blocksize: 20000, Average: 28.99612, ErrorBar: -nan +BLOCK [1], Blocksize: 20000, Average: 23.90573, ErrorBar: -nan +BLOCK [2], Blocksize: 20000, Average: 28.32358, ErrorBar: -nan +BLOCK [3], Blocksize: 20000, Average: 25.90802, ErrorBar: -nan +BLOCK [4], Blocksize: 20000, Average: 29.71556, ErrorBar: -nan +Overall: Average: 27.36980, ErrorBar: 4.30756 +---------------------------------------------------------- +============================================================== +=====================BLOCK AVERAGES (VOLUME Å^3)================ +BLOCK [0], Blocksize: 20000, Average: 66691.94698, ErrorBar: 0.03841 +BLOCK [1], Blocksize: 20000, Average: 66691.94698, ErrorBar: 0.03841 +BLOCK [2], Blocksize: 20000, Average: 66691.94698, ErrorBar: 0.03841 +BLOCK [3], Blocksize: 20000, Average: 66691.94698, ErrorBar: 0.03841 +BLOCK [4], Blocksize: 20000, Average: 66691.94698, ErrorBar: 0.03841 +Overall: Average: 66691.94698, ErrorBar: -nan +---------------------------------------------------------- +============================================================== +=====================Rosenbluth Summary===================== +There are 5 blocks +=====BLOCK 0===== +Widom Performed: 995.0 +Framework Density: 877.96524 [kg/m^3] +(Total) Averaged Rosenbluth Weight: 34.5145533803 +(Total) Averaged Excess Mu: -1047.7559732111 +(Total) Averaged Henry Coefficient: 0.0000159735 +(Total) Converted to Fugacity: 445419.1294012009 [Pascal], Temp: 296.00000 [K] +Framework Density: 877.96524 [kg/m^3] +(Insertion) Averaged Rosenbluth Weight: 34.5145533803 +(Insertion) Averaged Excess Mu: -1047.7559732111 +(Insertion) Converted to Fugacity: 445419.1294012009 [Pascal], Temp: 296.00000 [K] +=====BLOCK 1===== +Widom Performed: 1009.0 +Framework Density: 877.96524 [kg/m^3] +(Total) Averaged Rosenbluth Weight: 69.2857406303 +(Total) Averaged Excess Mu: -1253.9289801238 +(Total) Averaged Henry Coefficient: 0.0000320657 +(Total) Converted to Fugacity: 221884.6501235598 [Pascal], Temp: 296.00000 [K] +Framework Density: 877.96524 [kg/m^3] +(Insertion) Averaged Rosenbluth Weight: 69.2857406303 +(Insertion) Averaged Excess Mu: -1253.9289801238 +(Insertion) Converted to Fugacity: 221884.6501235598 [Pascal], Temp: 296.00000 [K] +=====BLOCK 2===== +Widom Performed: 1002.0 +Framework Density: 877.96524 [kg/m^3] +(Total) Averaged Rosenbluth Weight: 45.9330033813 +(Total) Averaged Excess Mu: -1132.3138335062 +(Total) Averaged Henry Coefficient: 0.0000212580 +(Total) Converted to Fugacity: 334692.7304251505 [Pascal], Temp: 296.00000 [K] +Framework Density: 877.96524 [kg/m^3] +(Insertion) Averaged Rosenbluth Weight: 45.9330033813 +(Insertion) Averaged Excess Mu: -1132.3138335062 +(Insertion) Converted to Fugacity: 334692.7304251505 [Pascal], Temp: 296.00000 [K] +=====BLOCK 3===== +Widom Performed: 1014.0 +Framework Density: 877.96524 [kg/m^3] +(Total) Averaged Rosenbluth Weight: 72.3112829942 +(Total) Averaged Excess Mu: -1266.5743838663 +(Total) Averaged Henry Coefficient: 0.0000334659 +(Total) Converted to Fugacity: 212600.8788909266 [Pascal], Temp: 296.00000 [K] +Framework Density: 877.96524 [kg/m^3] +(Insertion) Averaged Rosenbluth Weight: 72.3112829942 +(Insertion) Averaged Excess Mu: -1266.5743838663 +(Insertion) Converted to Fugacity: 212600.8788909266 [Pascal], Temp: 296.00000 [K] +=====BLOCK 4===== +Widom Performed: 978.0 +Framework Density: 877.96524 [kg/m^3] +(Total) Averaged Rosenbluth Weight: 60.1259974750 +(Total) Averaged Excess Mu: -1211.9768588642 +(Total) Averaged Henry Coefficient: 0.0000278265 +(Total) Converted to Fugacity: 255687.1064748421 [Pascal], Temp: 296.00000 [K] +Framework Density: 877.96524 [kg/m^3] +(Insertion) Averaged Rosenbluth Weight: 60.1259974750 +(Insertion) Averaged Excess Mu: -1211.9768588642 +(Insertion) Converted to Fugacity: 255687.1064748421 [Pascal], Temp: 296.00000 [K] +=========================AVERAGE======================== +Averaged Rosenbluth Weight: 56.4341155722 +/- 28.5883790082 +Averaged Excess Chemical Potential: -1182.5100059143 +/- 164.2293274530 +Averaged Henry Coefficient [mol/kg/Pa]: 2.611791507e-05 +/- 1.323080635e-05 +Averaged Fugacity: 294056.8990631360 +/- 174075.7381968109 +Printing: Component: 0 [ MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif ], NumMol: 1, Molsize: 3240 +Printing: Component: 1 [ CO2 ], NumMol: 251, Molsize: 3 +Printing: Component: 2 [ methane ], NumMol: 45, Molsize: 1 +Component 0, Molsize: 3240 +Component 1, Molsize: 3 +Component 2, Molsize: 1 +=============================== +== PRODUCTION PHASE ENDS == +=============================== +Work took 11.089885 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: -477622.27763; Real: -64900.87524 +Guest-Guest VDW: -79320.55208; Real: -19466.28752 +********** PRINTING COMPONENT ENERGIES********** +Compoent [0-0], VDW: 0.00000, Real: 0.00000 +Compoent [0-1], VDW: -417202.79016, Real: -64900.87524 +Compoent [0-2], VDW: -60419.48746, Real: 0.00000 +Compoent [1-1], VDW: -59659.50709, Real: -19466.28752 +Compoent [1-2], VDW: -18497.27512, Real: 0.00000 +Compoent [2-2], VDW: -1163.76986, Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +CPU Guest-Guest Fourier: 10018.91398, Host-Host Fourier: 45015.24699, Framework-Guest Fourier: -9596.88147 +Component: 0, SelfAtomE: 9563024.14332 (11501681.37235 kJ/mol) +Component: 1, SelfAtomE: 3833016.73235 (4610062.30765 kJ/mol) +Component: 2, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 9909165.51672 (11917994.00807 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 3820744.41350 (4595302.09174 kJ/mol) +Component: 2, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +HostEwald took 0.44152 sec +Ewald Summation (total energy) on the CPU took 0.44152 secs + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +CPU WV: 6900, GPU WV: 6900 +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 4.24670 -6.08406, GPU: 4.24670 -6.08406 +Wave Vector 7, CPU: 4.20025 -1.83893, GPU: 4.20025 -1.83893 +Wave Vector 8, CPU: 2.55205 7.02435, GPU: 2.55205 7.02435 +Wave Vector 9, CPU: 1.38778 -2.05844, GPU: 1.38778 -2.05844 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: -0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: -0.00000 imag: -0.00000 +Framework Wave Vector 9, real: -0.00000 imag: -0.00000 +VDW + Real on the GPU took 0.00094 secs +Ewald Summation (total energy) on the GPU took 0.00292 secs +Total GPU Energy: +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +Random Numbers Regenerated 4 times, offset: 100658, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 391156.62038 (470453.56645 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -346.58035 (-416.84060 [K]) +Total Energy: 390810.04003 (470036.72585 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 391156.62038 (470453.56645 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -346.58035 (-416.84060 [K]) +Total Energy: 390810.04003 (470036.72585 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -477622.27763 (-574447.91221 [K]) +VDW [Guest-Guest]: -79320.55208 (-95400.75426 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -64900.87524 (-78057.85875 [K]) +Real Coulomb [Guest-Guest]: -19466.28752 (-23412.57673 [K]) +Ewald [Host-Host]: 391156.62038 (470453.56645 [K]) +Ewald [Host-Guest]: -9596.88147 (-11542.40240 [K]) +Ewald [Guest-Guest]: -2253.40487 (-2710.22476 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -346.58035 (-416.84060 [K]) +Total Energy: -262350.23877 (-315535.00326 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -477622.27763 (-574447.91221 [K]) +VDW [Guest-Guest]: -79320.55208 (-95400.75426 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -64900.87524 (-78057.85875 [K]) +Real Coulomb [Guest-Guest]: -19466.28752 (-23412.57673 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -9596.88147 (-11542.40240 [K]) +Ewald [Guest-Guest]: -2253.40487 (-2710.22476 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -653160.27880 (-785571.72911 [K]) +======================================================================== + *** CHECK DELTA_E (RUNNING FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -477622.27763 (-574447.91221 [K]) +VDW [Guest-Guest]: -79320.55208 (-95400.75426 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -64900.87524 (-78057.85875 [K]) +Real Coulomb [Guest-Guest]: -19466.28752 (-23412.57673 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -9596.88147 (-11542.40240 [K]) +Ewald [Guest-Guest]: -2253.40487 (-2710.22476 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -653160.27880 (-785571.72911 [K]) +======================================================================== + *** ENERGY DRIFT (CPU FINAL - RUNNING FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -0.00000 (-0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Guest-Guest]: -0.00000 (-0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -0.00000 (-0.00000 [K]) +======================================================================== + *** GPU DRIFT (GPU FINAL - CPU FINAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: -0.00000 (-0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -467379.62630 (-562128.82673 [K]) +VDW [Guest-Guest]: -78441.61415 (-94343.63427 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -70463.18554 (-84747.78443 [K]) +Real Coulomb [Guest-Guest]: -20670.31403 (-24860.68866 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -8677.37844 (-10436.49378 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -645632.11847 (-776517.42787 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 13469.99257 (16200.68718 [K]) +VDW [Guest-Guest]: 5269.49103 (6337.74483 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 5809.43245 (6987.14549 [K]) +Real Coulomb [Guest-Guest]: 3412.22554 (4103.96652 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 1614.87085 (1942.24438 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 29576.01244 (35571.78840 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Summary for simulation 0 +PseudoAtom Type: C[0], #: 1728 +PseudoAtom Type: H[1], #: 864 +PseudoAtom Type: N[2], #: 144 +PseudoAtom Type: O[3], #: 432 +PseudoAtom Type: Zn[4], #: 72 +PseudoAtom Type: CH4_sp3[5], #: 45 +PseudoAtom Type: C_co2[6], #: 251 +PseudoAtom Type: O_co2[7], #: 502 diff --git a/Examples/SaveOutputToFile/force_field.def b/Examples/SaveOutputToFile/force_field.def new file mode 100644 index 0000000..f03e249 --- /dev/null +++ b/Examples/SaveOutputToFile/force_field.def @@ -0,0 +1,8 @@ +# rules to overwrite +1 +# +O O truncated yes +# number of defined interactions +0 +# mixing rules to overwrite +0 diff --git a/Examples/SaveOutputToFile/force_field_mixing_rules.def b/Examples/SaveOutputToFile/force_field_mixing_rules.def new file mode 100644 index 0000000..89cab4e --- /dev/null +++ b/Examples/SaveOutputToFile/force_field_mixing_rules.def @@ -0,0 +1,17 @@ +# general rule for shifted vs truncated +truncated +# general rule tailcorrections +no +# number of defined interactions +8 +# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these +C lennard-jones 47.86 3.47 +H lennard-jones 7.65 2.85 +N lennard-jones 38.98 3.26 +O lennard-jones 48.19 3.03 +Zn lennard-jones 27.7 4.04 +CH4_sp3 lennard-jones 148.0 3.73 +C_co2 lennard-jones 27.0 2.8 +O_co2 lennard-jones 79.0 3.05 +# general mixing rule for Lennard-Jones +Lorentz-Berthelot diff --git a/Examples/SaveOutputToFile/methane.def b/Examples/SaveOutputToFile/methane.def new file mode 100644 index 0000000..71c15bf --- /dev/null +++ b/Examples/SaveOutputToFile/methane.def @@ -0,0 +1,18 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +190.564 +4599200.0 +0.01142 +# Number Of Atoms +1 +# Number Of Groups +1 +# Alkane-group +rigid +# number of atoms +1 +# atomic positions +0 CH4_sp3 0.0 0.0 0.0 +# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Bond/Bend Bend/Bend Bond/Torsion Bend/Torsion IntraVDW Intra ch-ch Intra ch-bd Intra bd-bd + 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Number of config moves +0 diff --git a/Examples/SaveOutputToFile/pseudo_atoms.def b/Examples/SaveOutputToFile/pseudo_atoms.def new file mode 100644 index 0000000..c7aaf3f --- /dev/null +++ b/Examples/SaveOutputToFile/pseudo_atoms.def @@ -0,0 +1,11 @@ +#number of pseudo atoms +8 +#type print as chem oxi mass charge pol +C yes C C 0 12.011 0 0 +H yes H H 0 1.008 0 0 +N yes N N 0 14.000 0 0 +O yes O O 0 15.999 0 0 +Zn yes Zn Zn 0 65.39 0 0 +CH4_sp3 yes C C 0 16.0000 0.0 0.0 +C_co2 yes C C 0 12.0 0.7 0.0 +O_co2 yes O O 0 15.9994 -0.35 0.0 diff --git a/Examples/SaveOutputToFile/simulation.input b/Examples/SaveOutputToFile/simulation.input new file mode 100644 index 0000000..b83de32 --- /dev/null +++ b/Examples/SaveOutputToFile/simulation.input @@ -0,0 +1,55 @@ +NumberOfInitializationCycles 30000 +NumberOfEquilibrationCycles 0 +NumberOfProductionCycles 100000 + +UseChargesFromCIFFile yes + +UseMaxStep yes +MaxStepPerCycle 1 + +RestartFile no +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 + +NumberOfBlocks 1 +AdsorbateAllocateSpace 10240 +NumberOfSimulations 1 +SingleSimulation yes + +InputFileType cif +FrameworkName MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge +UnitCells 0 3 3 2 + +ChargeMethod Ewald +Temperature 296 +Pressure 500000 + +OverlapCriteria 1e5 +CutOffVDW 12.8 +CutOffCoulomb 12.0 +EwaldPrecision 1e-6 + +SaveOutputToFile yes + +Component 0 MoleculeName CO2 + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 0.9730021872 + MolFraction 0.5 + TranslationProbability 1.0 + RotationProbability 1.0 + ReinsertionProbability 1.0 + IdentityChangeProbability 1.0 + SwapProbability 1.0 + CreateNumberOfMolecules 0 + +Component 1 MoleculeName methane + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 0.9894689168 + MolFraction 0.5 + TranslationProbability 1.0 + ReinsertionProbability 1.0 + IdentityChangeProbability 1.0 + SwapProbability 1.0 + CreateNumberOfMolecules 0 diff --git a/libtorch-patch/Allegro/PATCH_ALLEGRO_main.cpp.txt b/libtorch-patch/Allegro/PATCH_ALLEGRO_main.cpp.txt index dfb26ad..dd18db3 100644 --- a/libtorch-patch/Allegro/PATCH_ALLEGRO_main.cpp.txt +++ b/libtorch-patch/Allegro/PATCH_ALLEGRO_main.cpp.txt @@ -5,52 +5,52 @@ PATCH_ALLEGRO_MAIN_READMODEL } PATCH_ALLEGRO_MAIN_PREP - if(SystemComponents[a].UseAllegro) + if(Vars.SystemComponents[a].UseAllegro) { printf("Setting up Allegro model\n"); - SystemComponents[a].DNN.ReadModel(SystemComponents[a].ModelName[0]); - printf("DONE Reading the model, model name %s\n", SystemComponents[a].ModelName[0].c_str()); - SystemComponents[a].DNN.Match_Element_PseudoAtom_with_model(SystemComponents[a].PseudoAtoms); + Vars.SystemComponents[a].DNN.ReadModel(Vars.SystemComponents[a].ModelName[0]); + printf("DONE Reading the model, model name %s\n", Vars.SystemComponents[a].ModelName[0].c_str()); + Vars.SystemComponents[a].DNN.Match_Element_PseudoAtom_with_model(Vars.SystemComponents[a].PseudoAtoms); - SystemComponents[a].DNN.UCAtoms.resize(SystemComponents[a].NComponents.x); - SystemComponents[a].DNN.ReplicaAtoms.resize(SystemComponents[a].NComponents.x); + Vars.SystemComponents[a].DNN.UCAtoms.resize(Vars.SystemComponents[a].NComponents.x); + Vars.SystemComponents[a].DNN.ReplicaAtoms.resize(Vars.SystemComponents[a].NComponents.x); //Copy Boxsize to DNN UCBox// - SystemComponents[a].DNN.GenerateUCBox(Box[a].Cell, SystemComponents[a].NumberofUnitCells); + Vars.SystemComponents[a].DNN.GenerateUCBox(Vars.Box[a].Cell, Vars.SystemComponents[a].NumberofUnitCells); printf("Generated UC Box\n"); //Copy First unit cell of atoms to UCAtoms// //Also Initialize for Adsorbate// - for(size_t comp = 0; comp < SystemComponents[a].NComponents.x; comp++) + for(size_t comp = 0; comp < Vars.SystemComponents[a].NComponents.x; comp++) { int3 Ncells = {1,1,1}; //If we copy adsorbates, we copy the first template atom (no need to divide number of atoms by unit cells) if(comp == 0) { - Ncells = SystemComponents[a].NumberofUnitCells; - if(!SystemComponents[a].rigid[comp] || SystemComponents[a].NComponents.y != 1) + Ncells = Vars.SystemComponents[a].NumberofUnitCells; + if(!Vars.SystemComponents[a].rigid[comp] || Vars.SystemComponents[a].NComponents.y != 1) throw std::runtime_error("Currently only allows rigid framework and no semi-flexible framework model!!!! If you want, write your own!!!!"); } - SystemComponents[a].DNN.CopyAtomsFromFirstUnitcell(SystemComponents[a].HostSystem[comp], comp, Ncells, SystemComponents[a].PseudoAtoms, SystemComponents[a].ConsiderThisAdsorbateAtom); + Vars.SystemComponents[a].DNN.CopyAtomsFromFirstUnitcell(Vars.SystemComponents[a].HostSystem[comp], comp, Ncells, Vars.SystemComponents[a].PseudoAtoms, Vars.SystemComponents[a].ConsiderThisAdsorbateAtom); } printf("DONE Copying Framework + template adsorbate atom into UCAtoms for Allegro\n"); //As a test, replace UCatoms by preset values// //Initialize the atom sizes size_t comp = 1; //Copy some molecule positions into UCAtoms// - //Use the initialization setup (position in SystemComponents[a].HostSystem[comp], already copied)// + //Use the initialization setup (position in Vars.SystemComponents[a].HostSystem[comp], already copied)// printf("DONE Setting Test Adsorbate positions\n"); - SystemComponents[a].DNN.NReplicacell = {3,3,3}; //Default// + Vars.SystemComponents[a].DNN.NReplicacell = {3,3,3}; //Default// bool Initialize = true; - double DNN_E = SystemComponents[a].DNN.MCEnergyWrapper(1, Initialize, SystemComponents[a].DNNEnergyConversion); + double DNN_E = Vars.SystemComponents[a].DNN.MCEnergyWrapper(1, Initialize, Vars.SystemComponents[a].DNNEnergyConversion); printf("%s, sum (from Unitcell values): %f\n", Initialize ? "Initialize Model": "Re-using Model", DNN_E); //DO another position for the test molecules// double3 d_val = {1.0, 1.0, 1.0}; - for(size_t i = 0; i < SystemComponents[a].DNN.UCAtoms[comp].size; i++) - SystemComponents[a].DNN.UCAtoms[comp].pos[i] += d_val; + for(size_t i = 0; i < Vars.SystemComponents[a].DNN.UCAtoms[comp].size; i++) + Vars.SystemComponents[a].DNN.UCAtoms[comp].pos[i] += d_val; Initialize = false; - DNN_E = SystemComponents[a].DNN.MCEnergyWrapper(1, Initialize, SystemComponents[a].DNNEnergyConversion); + DNN_E = Vars.SystemComponents[a].DNN.MCEnergyWrapper(1, Initialize, Vars.SystemComponents[a].DNNEnergyConversion); printf("%s, sum (from Unitcell values): %f\n", Initialize ? "Initialize Model": "Re-using Model", DNN_E); } diff --git a/src_clean/Ewald_Energy_Functions.h b/src_clean/Ewald_Energy_Functions.h index 67f8c56..479519e 100644 --- a/src_clean/Ewald_Energy_Functions.h +++ b/src_clean/Ewald_Energy_Functions.h @@ -315,6 +315,18 @@ void Skip_Ewald(Boxsize& Box) JustStore_Ewald<<>>(Box, numberOfWaveVectors); } +void Copy_Ewald_Vector(Simulations& Sim) +{ + //Swap pointer + Complex* temp = Sim.Box.tempEik; + Sim.Box.tempEik = Sim.Box.AdsorbateEik; + Sim.Box.AdsorbateEik = temp; + + Complex* tempFramework = Sim.Box.tempFrameworkEik; + Sim.Box.tempFrameworkEik = Sim.Box.FrameworkEik; + Sim.Box.FrameworkEik = tempFramework; +} + __global__ void Update_Ewald_Stored(Complex* Eik, Complex* Temp_Eik, size_t nvec) { size_t i = blockIdx.x * blockDim.x + threadIdx.x; @@ -818,7 +830,6 @@ __global__ void TotalEwald(Atoms* d_a, Boxsize Box, double* BlockSum, Complex* e double3 tempkvec = kvec_x + kvec_y + kvec_z; double rksq = dot(tempkvec, tempkvec); - double temp = 0.0; if(Box.UseLAMMPSEwald) //Overwrite ksqr if we use the LAMMPS Setup for Ewald// { @@ -852,7 +863,7 @@ __global__ void TotalEwald(Atoms* d_a, Boxsize Box, double* BlockSum, Complex* e if((ksqr > 1e-10) && (ksqr < Box.ReciprocalCutOff)) { - temp = factor * std::exp((-0.25 / alpha_squared) * rksq) / rksq; + //temp = factor * std::exp((-0.25 / alpha_squared) * rksq) / rksq; for(size_t a = 0; a < RealNAtomPerThread; a++) { size_t Atom = a + RealNAtomPerThread * (ij_within_block - offset) + atomoffset; @@ -959,22 +970,14 @@ __global__ void TotalEwald(Atoms* d_a, Boxsize Box, double* BlockSum, Complex* e } if(cache_id == 0) { - Complex cksum; cksum.real = sdata[0].x; cksum.imag = sdata[0].y; - Complex cksum_ads = {sdata[blockDim.x].x, sdata[blockDim.x].y}; + //Complex cksum; cksum.real = sdata[0].x; cksum.imag = sdata[0].y; + //Complex cksum_ads = {sdata[blockDim.x].x, sdata[blockDim.x].y}; //Complex cksum_ads; cksum_ads.real = sdata[blockDim.x].x - cksum.real; cksum_ads.imag = sdata[blockDim.x].y - cksum.imag; - double NORM = ComplexNorm(cksum); - double NORM_ads = ComplexNorm(cksum_ads); - BlockSum[blockIdx.x] = temp * NORM; //framework-framework - BlockSum[blockIdx.x + Nblock] = temp * NORM_ads; //adsorbate-adsorbate - BlockSum[blockIdx.x + Nblock + Nblock] = temp * (cksum.real * cksum_ads.real + cksum.imag * cksum_ads.imag)*2.0; //framework-adsorbate, dont forget the 2.0!!!// - - /*//DEBUG - if(blockIdx.x == 200) - { - printf("COUNTED %u adsorbate atoms\n", count_data[0]); - printf("Block %u, HHFourier E: %.5f, GGFourier E: %.5f\n", blockIdx.x, BlockSum[blockIdx.x], BlockSum[blockIdx.x + Nblock]); - } - */ + //double NORM = ComplexNorm(cksum); + //double NORM_ads = ComplexNorm(cksum_ads); + //BlockSum[blockIdx.x] = temp * NORM; //framework-framework + //BlockSum[blockIdx.x + Nblock] = temp * NORM_ads; //adsorbate-adsorbate + //BlockSum[blockIdx.x + Nblock + Nblock] = temp * (cksum.real * cksum_ads.real + cksum.imag * cksum_ads.imag)*2.0; //framework-adsorbate, dont forget the 2.0!!!// FrameworkEik[blockIdx.x].real = sdata[0].x; FrameworkEik[blockIdx.x].imag = sdata[0].y; @@ -983,6 +986,111 @@ __global__ void TotalEwald(Atoms* d_a, Boxsize Box, double* BlockSum, Complex* e } } +__global__ void TotalEwald_CalculateEnergy(Boxsize Box, Complex* FrameworkEik, Complex* Eik, double* BlockSum, size_t kpoints, size_t kpoint_per_thread, size_t Nblocks) +{ + __shared__ double sdata[]; + size_t threadID = blockIdx.x * blockDim.x + threadIdx.x; + double Framework_E = 0.0; + double Adsorbate_E = 0.0; + double F_A_E = 0.0; + + sdata[threadIdx.x] = 0.0; + sdata[threadIdx.x + blockDim.x] = 0.0; + sdata[threadIdx.x + blockDim.x + blockDim.x] = 0.0; + for(size_t i = 0; i < kpoint_per_thread; i++) + { + size_t ij = threadID * kpoint_per_thread + i; + if(ij < kpoints) + { + //size_t kx_max = Box.kmax.x; + size_t ky_max = Box.kmax.y; + size_t kz_max = Box.kmax.z; + size_t kxyz = ij; + //size_t nvec = (kx_max + 1) * (2 * ky_max + 1) * (2 * kz_max + 1); + int kz = kxyz%(2 * kz_max + 1) - kz_max; + int kxy = kxyz/(2 * kz_max + 1); + int kx = kxy /(2 * ky_max + 1); + int ky = kxy %(2 * ky_max + 1) - ky_max; + double ksqr = static_cast(kx * kx + ky * ky + kz * kz); + + double alpha = Box.Alpha; double alpha_squared = alpha * alpha; + double prefactor = Box.Prefactor * (2.0 * M_PI / Box.Volume); + + double3 ax = {Box.InverseCell[0], Box.InverseCell[3], Box.InverseCell[6]}; + double3 ay = {Box.InverseCell[1], Box.InverseCell[4], Box.InverseCell[7]}; + double3 az = {Box.InverseCell[2], Box.InverseCell[5], Box.InverseCell[8]}; + double3 kvec_x = ax * 2.0 * M_PI * (double) kx; + double3 kvec_y = ay * 2.0 * M_PI * (double) ky; + double3 kvec_z = az * 2.0 * M_PI * (double) kz; + double factor = (kx == 0) ? (1.0 * prefactor) : (2.0 * prefactor); + + double3 tempkvec = kvec_x + kvec_y + kvec_z; + double rksq = dot(tempkvec, tempkvec); + double temp = 0.0; + + if(Box.UseLAMMPSEwald) //Overwrite ksqr if we use the LAMMPS Setup for Ewald// + { + const double lx = Box.Cell[0]; + const double ly = Box.Cell[4]; + const double lz = Box.Cell[8]; + const double xy = Box.Cell[3]; + const double xz = Box.Cell[6]; + const double yz = Box.Cell[7]; + const double ux = 2*M_PI/lx; + const double uy = 2*M_PI*(-xy)/lx/ly; + const double uz = 2*M_PI*(xy*yz - ly*xz)/lx/ly/lz; + const double vy = 2*M_PI/ly; + const double vz = 2*M_PI*(-yz)/ly/lz; + const double wz = 2*M_PI/lz; + const double kvecx = kx*ux; + const double kvecy = kx*uy + ky*vy; + const double kvecz = kx*uz + ky*vz + kz*wz; + ksqr = kvecx*kvecx + kvecy*kvecy + kvecz*kvecz; + } + + if((ksqr > 1e-10) && (ksqr < Box.ReciprocalCutOff)) + { + temp = factor * std::exp((-0.25 / alpha_squared) * rksq) / rksq; + + Complex cksum_frm = {FrameworkEik[ij].real, FrameworkEik[ij].imag}; + Complex cksum_ads = {Eik[ij].real, Eik[ij].imag}; + + double NORM_frm = ComplexNorm(cksum_frm); + double NORM_ads = ComplexNorm(cksum_ads); + Framework_E += temp * NORM_frm; //framework-framework + Adsorbate_E += temp * NORM_ads; //adsorbate-adsorbate + F_A_E += temp * (cksum_frm.real * cksum_ads.real + cksum_frm.imag * cksum_ads.imag)*2.0; + } + } + } + sdata[threadIdx.x] = Framework_E; + sdata[threadIdx.x + blockDim.x] = Adsorbate_E; + sdata[threadIdx.x + blockDim.x + blockDim.x] = F_A_E; + __syncthreads(); + + //Partial block sum// + int i=blockDim.x / 2; + size_t cache_id = threadIdx.x; + while(i != 0) + { + if(cache_id < i) + { + sdata[cache_id] += sdata[cache_id + i]; + sdata[cache_id + blockDim.x] += sdata[cache_id + i + blockDim.x]; + sdata[cache_id + blockDim.x + blockDim.x] += sdata[cache_id + i + blockDim.x + blockDim.x]; + } + __syncthreads(); + i /= 2; + } + __syncthreads(); + if(threadIdx.x == 0) + { + BlockSum[blockIdx.x] = sdata[0]; + BlockSum[blockIdx.x + Nblocks] = sdata[blockDim.x]; + BlockSum[blockIdx.x + Nblocks + Nblocks] = sdata[blockDim.x + blockDim.x]; + } +} + __global__ void Framework_ComponentZero_Calculate_Intra_Self_Exclusion(Boxsize Box, Atoms* System, double* BlockSum, size_t IntraInteractions, size_t InteractionPerThread, size_t TotalThreadsNeeded) { double E = 0.0; double prefactor_self = Box.Prefactor * Box.Alpha / std::sqrt(M_PI); @@ -996,7 +1104,7 @@ __global__ void Framework_ComponentZero_Calculate_Intra_Self_Exclusion(Boxsize B { size_t InteractionIdx = THREADIdx * InteractionPerThread + i; //Unwrap Atoms from interactions (upper triangle)// - size_t AtomA = NAtoms - 2 - std::floor(std::sqrt(-8*InteractionIdx + 4*NAtoms*(NAtoms-1)-7)/2.0 - 0.5); + size_t AtomA = NAtoms - 2 - std::floor(std::sqrt(-8*(int) InteractionIdx + 4*NAtoms*(NAtoms-1)-7)/2.0 - 0.5); size_t AtomB = InteractionIdx + AtomA + 1 - NAtoms*(NAtoms-1)/2 + (NAtoms-AtomA)*((NAtoms-AtomA)-1)/2; if(AtomA < NAtoms && AtomB < NAtoms) @@ -1108,13 +1216,15 @@ __global__ void Calculate_Intra_Self_Exclusion(Boxsize Box, Atoms* System, doubl MoveEnergy Ewald_TotalEnergy(Simulations& Sim, Components& SystemComponents, bool UseOffSet) { + SystemComponents.EnergyEvalTimes ++; + //printf("Performed Ewald Total %zu times\n", SystemComponents.EnergyEvalTimes); size_t NTotalAtom = 0; size_t Nblock = 0; size_t Nthread = 128; MoveEnergy E; - Boxsize Box= Sim.Box; + Boxsize& Box= Sim.Box; Atoms* d_a = Sim.d_a; size_t NHostAtom = 0; size_t NGuestAtom = 0; @@ -1135,11 +1245,6 @@ MoveEnergy Ewald_TotalEnergy(Simulations& Sim, Components& SystemComponents, boo int2 NAtomPerThread = {NHostAtom > 0 ? NHostAtom / NHostGuestthread.x : 0, NGuestAtom > 0 ? NGuestAtom / NHostGuestthread.y : 0}; int2 residueAtoms = {NHostAtom > 0 ? NHostAtom % NHostGuestthread.x : 0, NGuestAtom > 0 ? NGuestAtom % NHostGuestthread.y : 0}; - printf("GPU Ewald Summary: NHostAtom: %zu, NGuestAtom: %zu\n", NHostAtom, NGuestAtom); - printf("GPU Ewald Summary: Nthread: %zu, Host thread: %d, Guest thread: %d\n", Nthread, NHostGuestthread.x, NHostGuestthread.y); - printf("Host NAtomPerThread: %d, Guest NAtomPerThread: %d\n", NAtomPerThread.x, NAtomPerThread.y); - printf("Host residueAtoms: %d, Guest residueAtoms: %d\n", residueAtoms.x, residueAtoms.y); - //Setup eikx, eiky, and eikz// Setup_threadblock(NTotalAtom, &Nblock, &Nthread); @@ -1148,6 +1253,7 @@ MoveEnergy Ewald_TotalEnergy(Simulations& Sim, Components& SystemComponents, boo Complex* eikz; cudaMalloc(&eikz, NTotalAtom * (Box.kmax.z + 1) * sizeof(Complex)); Setup_Ewald_Vector<<>>(Box, eikx, eiky, eikz, d_a, NTotalAtom, SystemComponents.NComponents.x, UseOffSet); + /* Complex* host_eikx; Complex* host_eiky; Complex* host_eikz; host_eikx = (Complex*) malloc(NTotalAtom * (Box.kmax.x + 1)*sizeof(Complex)); host_eiky = (Complex*) malloc(NTotalAtom * (Box.kmax.y + 1)*sizeof(Complex)); @@ -1156,36 +1262,75 @@ MoveEnergy Ewald_TotalEnergy(Simulations& Sim, Components& SystemComponents, boo cudaMemcpy(host_eikx, eikx, NTotalAtom * (Box.kmax.x + 1)*sizeof(Complex), cudaMemcpyDeviceToHost); cudaMemcpy(host_eiky, eiky, NTotalAtom * (Box.kmax.y + 1)*sizeof(Complex), cudaMemcpyDeviceToHost); cudaMemcpy(host_eikz, eikz, NTotalAtom * (Box.kmax.z + 1)*sizeof(Complex), cudaMemcpyDeviceToHost); - + */ Nblock = (Box.kmax.x + 1) * (2 * Box.kmax.y + 1) * (2 * Box.kmax.z + 1); - Complex* tempFrameworkEik; cudaMalloc(&tempFrameworkEik, Nblock * sizeof(Complex)); - + if(Nblock > SystemComponents.tempEikAllocateSize) + { + fprintf(SystemComponents.OUTPUT, "Cycle: %zu, temp Allocated: %zu, Allocated: %zu, need: %zu, RE-ALLOCATE structure factors\n", SystemComponents.CURRENTCYCLE, SystemComponents.EikAllocateSize, SystemComponents.tempEikAllocateSize, Nblock); + SystemComponents.tempEikAllocateSize = 2 * Nblock; + //cudaFree(&Box.tempEik); + //cudaFree(&Box.tempFrameworkEik); + Complex* TEMP; Complex* TEMP_F; + + cudaMalloc(&TEMP, SystemComponents.tempEikAllocateSize * sizeof(Complex)); + cudaMalloc(&TEMP_F, SystemComponents.tempEikAllocateSize * sizeof(Complex)); + //cudaMalloc(&Box.tempEik, SystemComponents.tempEikAllocateSize * sizeof(Complex)); + //cudaMalloc(&Box.tempFrameworkEik, SystemComponents.tempEikAllocateSize * sizeof(Complex)); + std::swap(TEMP, Sim.Box.tempEik); + std::swap(TEMP_F, Sim.Box.tempFrameworkEik); + cudaFree(TEMP); + cudaFree(TEMP_F); + } + //Try to avoid realloc of Blocksum// + /* if(3*Nblock > Sim.Nblocks) { + printf("kmax: %d %d %d\n", Box.kmax.x, Box.kmax.y, Box.kmax.z); printf("Total Ewald Fourier, Need to Allocate more space for blocksum, allocated: %zu, need: %zu\n", Sim.Nblocks, 3*Nblock); Sim.Nblocks = 3*Nblock; cudaMalloc(&Sim.Blocksum, Sim.Nblocks * sizeof(double)); } cudaMemset(Sim.Blocksum, 0.0, Sim.Nblocks * sizeof(double)); + */ Nthread= 128; - TotalEwald<<>>(d_a, Box, Sim.Blocksum, eikx, eiky, eikz, tempFrameworkEik, Box.tempEik, NTotalAtom, NAtomPerThread, residueAtoms, NHostGuestthread, SystemComponents.NComponents, Nblock); + //TotalEwald<<>>(d_a, Box, Sim.Blocksum, eikx, eiky, eikz, Box.tempFrameworkEik, Box.tempEik, NTotalAtom, NAtomPerThread, residueAtoms, NHostGuestthread, SystemComponents.NComponents, Nblock); + TotalEwald<<>>(d_a, Box, Sim.Blocksum, eikx, eiky, eikz, Box.tempFrameworkEik, Box.tempEik, NTotalAtom, NAtomPerThread, residueAtoms, NHostGuestthread, SystemComponents.NComponents, Nblock); + checkCUDAErrorEwald("Error in Total Ewald Summation\n"); cudaFree(eikx); cudaFree(eiky); cudaFree(eikz); + + //Sometimes kpoints exceed the size of blocksum, so need to reduce it// + size_t kpoint_per_thread = 5; + size_t NCudaBlock = Nblock / kpoint_per_thread; + if(Nblock % kpoint_per_thread != 0) NCudaBlock++; + + size_t COUNT = 0; + while(3 * NCudaBlock >= Sim.Nblocks) + { + kpoint_per_thread *= 2; + NCudaBlock = Nblock / kpoint_per_thread; + if(Nblock % kpoint_per_thread != 0) NCudaBlock++; + COUNT++; + } + //printf("Sim.Nblocks: %zu, total kpoints: %zu, CUDAblock: %zu, each thread do %zu kpoints\n", Sim.Nblocks, Nblock, NCudaBlock, kpoint_per_thread); + TotalEwald_CalculateEnergy<<>>(Box, Box.tempFrameworkEik, Box.tempEik, Sim.Blocksum, Nblock, kpoint_per_thread, NCudaBlock); + checkCUDAErrorEwald("Error in summing the energies of fourier part\n"); - double HostTotEwald[Nblock*3]; //HH + HG + GG// + double HostTotEwald[NCudaBlock*3]; //HH + HG + GG// double HHFourier = 0.0; double GGFourier = 0.0; double HGFourier = 0.0; - cudaMemcpy(HostTotEwald, Sim.Blocksum, 3*Nblock * sizeof(double), cudaMemcpyDeviceToHost); - for(size_t i = 0; i < Nblock; i++) HHFourier += HostTotEwald[i]; - for(size_t i = Nblock; i < Nblock*2; i++) GGFourier += HostTotEwald[i]; - for(size_t i = Nblock*2; i < Nblock*3; i++) HGFourier += HostTotEwald[i]; + cudaMemcpy(HostTotEwald, Sim.Blocksum, 3* NCudaBlock * sizeof(double), cudaMemcpyDeviceToHost); + for(size_t i = 0; i < NCudaBlock; i++) HHFourier += HostTotEwald[i]; + for(size_t i = NCudaBlock; i < NCudaBlock*2; i++) GGFourier += HostTotEwald[i]; + for(size_t i = NCudaBlock*2; i < NCudaBlock*3; i++) HGFourier += HostTotEwald[i]; double TOTFourier = 0.0; - for(size_t i = 0; i < Nblock*3; i++) TOTFourier += HostTotEwald[i]; + for(size_t i = 0; i < NCudaBlock*3; i++) TOTFourier += HostTotEwald[i]; - printf("GPU fourier, HHFourier: %.5f, GGFourier: %.5f, HGFourier: %.5f, TOTFourier: %.5f\n", HHFourier, GGFourier, HGFourier, TOTFourier); + //printf("Total Ewald, kmax: %d %d %d\n", Box.kmax.x, Box.kmax.y, Box.kmax.z); + //printf("GPU fourier, HHFourier: %.5f, GGFourier: %.5f, HGFourier: %.5f, TOTFourier: %.5f\n", HHFourier, GGFourier, HGFourier, TOTFourier); E.HHEwaldE = HHFourier; E.HGEwaldE = HGFourier; E.GGEwaldE = GGFourier; @@ -1211,7 +1356,7 @@ MoveEnergy Ewald_TotalEnergy(Simulations& Sim, Components& SystemComponents, boo double FrameworkExclusion = 0.0; cudaMemcpy(HostTotEwald, Sim.Blocksum, Exclusion_Nblock * sizeof(double), cudaMemcpyDeviceToHost); for(size_t i = 0; i < Exclusion_Nblock; i++) FrameworkExclusion += HostTotEwald[i]; - printf("Framework Component 0 Exclusion: %.5f\n", FrameworkExclusion); + //printf("Framework Component 0 Exclusion: %.5f\n", FrameworkExclusion); E.HHEwaldE += FrameworkExclusion; } //Framework component > 0 and Adsorbate// @@ -1220,7 +1365,7 @@ MoveEnergy Ewald_TotalEnergy(Simulations& Sim, Components& SystemComponents, boo { if(SystemComponents.NumberOfMolecule_for_Component[i] == 0) continue; Setup_threadblock(SystemComponents.NumberOfMolecule_for_Component[i], &Exclusion_Nblock, &Exclusion_Nthread); - printf("Component %zu, Nblock: %zu, Nthread: %zu\n", i, Exclusion_Nblock, Exclusion_Nthread); + //printf("Component %zu, Nblock: %zu, Nthread: %zu\n", i, Exclusion_Nblock, Exclusion_Nthread); Calculate_Intra_Self_Exclusion<<>>(Box, d_a, Sim.Blocksum, i); checkCUDAErrorEwald("error Calculating Intra Self Exclusion (ADSORBATE) for Ewald Summation for Total Ewald summation!!!"); //Curently we are assuming that the number of blocks for self+exclusion is smaller than total number of kspace points (99.99999% true) @@ -1228,7 +1373,7 @@ MoveEnergy Ewald_TotalEnergy(Simulations& Sim, Components& SystemComponents, boo cudaMemcpy(HostTotEwald, Sim.Blocksum, Exclusion_Nblock * sizeof(double), cudaMemcpyDeviceToHost); double Component_Exclusion = 0.0; for(size_t ii = 0; ii < Exclusion_Nblock; ii++) Component_Exclusion += HostTotEwald[ii]; - printf("Component %zu, Exclusion (self + intra) = %.5f\n", i, Component_Exclusion); + //printf("Component %zu, Exclusion (self + intra) = %.5f\n", i, Component_Exclusion); if(i < SystemComponents.NComponents.y) { E.HHEwaldE += Component_Exclusion; diff --git a/src_clean/TailCorrection_Energy_Functions.h b/src_clean/TailCorrection_Energy_Functions.h index b307751..ae82454 100644 --- a/src_clean/TailCorrection_Energy_Functions.h +++ b/src_clean/TailCorrection_Energy_Functions.h @@ -14,7 +14,7 @@ double TotalTailCorrection(Components& SystemComponents, size_t FFsize, double V size_t Nj = SystemComponents.NumberOfPseudoAtoms[j]; double pairE = SystemComponents.TailCorrection[IJ_Forward].Energy * static_cast(Ni * Nj); if(i != j) pairE *= 2.0; TailE += pairE; - printf("i: %zu, j: %zu, Ni: %zu, Nj: %zu, E: %.5f\n", i,j,Ni,Nj, pairE / Volume); + //printf("i: %zu, j: %zu, Ni: %zu, Nj: %zu, E: %.5f\n", i,j,Ni,Nj, pairE / Volume); } } return TailE / Volume; diff --git a/src_clean/VDW_Coulomb.cu b/src_clean/VDW_Coulomb.cu index 023afea..7823a52 100644 --- a/src_clean/VDW_Coulomb.cu +++ b/src_clean/VDW_Coulomb.cu @@ -37,7 +37,7 @@ void Setup_threadblock(size_t arraysize, size_t *Nblock, size_t *Nthread) void VDWReal_Total_CPU(Boxsize Box, Atoms* Host_System, Atoms* System, ForceField FF, Components SystemComponents, MoveEnergy& E) { - printf("****** Calculating VDW + Real Energy (CPU) ******\n"); + fprintf(SystemComponents.OUTPUT, "****** Calculating VDW + Real Energy (CPU) ******\n"); /////////////////////////////////////////////////////// //All variables passed here should be device pointers// /////////////////////////////////////////////////////// @@ -209,21 +209,21 @@ void VDWReal_Total_CPU(Boxsize Box, Atoms* Host_System, Atoms* System, ForceFiel } } //printf("%zu interactions, within cutoff: %zu, energy: %.10f\n", count, Total_energy, cutoff_count); - printf("Host-Host VDW: %.5f; Real: %.5f\n", Total_VDW[HH], Total_Real[HH]); - printf("Host-Guest VDW: %.5f; Real: %.5f\n", Total_VDW[HG], Total_Real[HG]); - printf("Guest-Guest VDW: %.5f; Real: %.5f\n", Total_VDW[GG], Total_Real[GG]); + fprintf(SystemComponents.OUTPUT, "Host-Host VDW: %.5f; Real: %.5f\n", Total_VDW[HH], Total_Real[HH]); + fprintf(SystemComponents.OUTPUT, "Host-Guest VDW: %.5f; Real: %.5f\n", Total_VDW[HG], Total_Real[HG]); + fprintf(SystemComponents.OUTPUT, "Guest-Guest VDW: %.5f; Real: %.5f\n", Total_VDW[GG], Total_Real[GG]); E.HHVDW = Total_VDW[HH]; E.HHReal= Total_Real[HH]; E.HGVDW = Total_VDW[HG]; E.HGReal= Total_Real[HG]; E.GGVDW = Total_VDW[GG]; E.GGReal= Total_Real[GG]; - printf("********** PRINTING COMPONENT ENERGIES**********\n"); + fprintf(SystemComponents.OUTPUT, "********** PRINTING COMPONENT ENERGIES**********\n"); for(size_t i = 0; i < SystemComponents.NComponents.x; i++) for(size_t j = i; j < SystemComponents.NComponents.x; j++) { double VDW = (i == j) ? ComponentEnergy[i * SystemComponents.NComponents.x + j].x : 2.0 * ComponentEnergy[i * SystemComponents.NComponents.x + j].x; double Real = (i == j) ? ComponentEnergy[i * SystemComponents.NComponents.x + j].y : 2.0 * ComponentEnergy[i * SystemComponents.NComponents.x + j].y; - printf("Compoent [%zu-%zu], VDW: %.5f, Real: %.5f\n", i, j, VDW, Real); + fprintf(SystemComponents.OUTPUT, "Compoent [%zu-%zu], VDW: %.5f, Real: %.5f\n", i, j, VDW, Real); } textrestartFile.close(); @@ -396,7 +396,7 @@ double CPU_EwaldDifference(Boxsize& Box, Atoms& New, Atoms& Old, ForceField& FF, cudaMemcpy(&TempAtoms.Type[Oldsize], New.Type, Newsize * sizeof(size_t), cudaMemcpyDeviceToHost); cudaMemcpy(&TempAtoms.MolID[Oldsize], New.MolID, Newsize * sizeof(size_t), cudaMemcpyDeviceToHost); } - for(size_t i=0; i < numberOfAtoms; i++) printf("TempAtoms: %.5f %.5f %.5f\n", TempAtoms.pos[i].x, TempAtoms.pos[i].y, TempAtoms.pos[i].z); + for(size_t i=0; i < numberOfAtoms; i++) fprintf(SystemComponents.OUTPUT, "TempAtoms: %.5f %.5f %.5f\n", TempAtoms.pos[i].x, TempAtoms.pos[i].y, TempAtoms.pos[i].z); double start = omp_get_wtime(); // Construct exp(ik.r) for atoms and k-vectors kx, ky, kz = 0, 1 explicitly size_t count=0; @@ -551,7 +551,7 @@ double CPU_EwaldDifference(Boxsize& Box, Atoms& New, Atoms& Old, ForceField& FF, } double end = omp_get_wtime(); - printf("CPU Fourier took: %.12f sec, Post-Fourier (CPU) energy is %.5f\n", end - start, ewaldE); + fprintf(SystemComponents.OUTPUT, "CPU Fourier took: %.12f sec, Post-Fourier (CPU) energy is %.5f\n", end - start, ewaldE); /////////////////////////////// // Subtract exclusion-energy // Zhao's note: taking out the pairs of energies that belong to the same molecule @@ -1497,7 +1497,7 @@ __global__ void TotalVDWCoul(Boxsize Box, Atoms* System, ForceField FF, double* size_t InteractionIdx = THREADIdx * InteractionPerThread + i; if(ConsiderIntra) //All Framework atom vs. All Framework atom// { - AtomA = NFrameworkAtoms - 2 - std::floor(std::sqrt(-8*InteractionIdx + 4*NFrameworkAtoms*(NFrameworkAtoms-1)-7)/2.0 - 0.5); + AtomA = NFrameworkAtoms - 2 - std::floor(std::sqrt(-8*(int) InteractionIdx + 4*NFrameworkAtoms*(NFrameworkAtoms-1)-7)/2.0 - 0.5); AtomB = InteractionIdx + AtomA + 1 - NFrameworkAtoms*(NFrameworkAtoms-1)/2 + (NFrameworkAtoms-AtomA)*((NFrameworkAtoms-AtomA)-1)/2; determine_comp_and_Atomindex_from_thread(System, AtomA, compA, 0, NComponents.y); determine_comp_and_Atomindex_from_thread(System, AtomB, compB, 0, NComponents.y); @@ -1516,7 +1516,7 @@ __global__ void TotalVDWCoul(Boxsize Box, Atoms* System, ForceField FF, double* { size_t NExtraFrameworkAtoms = NFrameworkAtoms - System[0].size; size_t InteractionIdx = THREADIdx * InteractionPerThread + i - NFrameworkZero_ExtraFramework; - AtomA = NExtraFrameworkAtoms - 2 - std::floor(std::sqrt(-8*InteractionIdx + 4*NExtraFrameworkAtoms*(NExtraFrameworkAtoms-1)-7)/2.0 - 0.5); + AtomA = NExtraFrameworkAtoms - 2 - std::floor(std::sqrt(-8*(int) InteractionIdx + 4*NExtraFrameworkAtoms*(NExtraFrameworkAtoms-1)-7)/2.0 - 0.5); AtomB = InteractionIdx + AtomA + 1 - NExtraFrameworkAtoms*(NExtraFrameworkAtoms-1)/2 + (NExtraFrameworkAtoms-AtomA)*((NExtraFrameworkAtoms-AtomA)-1)/2; determine_comp_and_Atomindex_from_thread(System, AtomA, compA, 1, NComponents.y); determine_comp_and_Atomindex_from_thread(System, AtomB, compB, 1, NComponents.y); @@ -1537,7 +1537,7 @@ __global__ void TotalVDWCoul(Boxsize Box, Atoms* System, ForceField FF, double* else //Guest-Guest// { size_t InteractionIdx = (THREADIdx - HH_Threads - HG_Threads) * InteractionPerThread + i; - AtomA = NAdsorbateAtoms - 2 - std::floor(std::sqrt(-8*InteractionIdx + 4*NAdsorbateAtoms*(NAdsorbateAtoms-1)-7)/2.0 - 0.5); + AtomA = NAdsorbateAtoms - 2 - std::floor(std::sqrt(-8*(int) InteractionIdx + 4*NAdsorbateAtoms*(NAdsorbateAtoms-1)-7)/2.0 - 0.5); AtomB = InteractionIdx + AtomA + 1 - NAdsorbateAtoms*(NAdsorbateAtoms-1)/2 + (NAdsorbateAtoms-AtomA)*((NAdsorbateAtoms-AtomA)-1)/2; determine_comp_and_Atomindex_from_thread(System, AtomA, compA, NComponents.y, NComponents.x); @@ -1596,15 +1596,15 @@ MoveEnergy Total_VDW_Coulomb_Energy(Simulations& Sim, Components& SystemComponen } else //if molecule-intra interactions are not considered, do component 0 x component 1-n_framework + component 1-n_framework x component 1-n_framework// { - printf("THERE IS MORE THAN 1 FRAMEWORK COMPONENTS\n"); + //printf("THERE IS MORE THAN 1 FRAMEWORK COMPONENTS\n"); size_t NFrameworkComponentZeroAtoms = SystemComponents.Moleculesize[0] * SystemComponents.NumberOfMolecule_for_Component[0]; size_t NExtraFrameworkAtoms = NHostAtom - NFrameworkComponentZeroAtoms; NFrameworkZero_ExtraFramework = NFrameworkComponentZeroAtoms * NExtraFrameworkAtoms; HH_TotalThreads = NFrameworkZero_ExtraFramework; //component 0 x component 1-n_framework HH_TotalThreads+= NExtraFrameworkAtoms * (NExtraFrameworkAtoms - 1) / 2; //component 1-n_framework x component 1-n_framework// - printf("Framework Comp Zero Atoms: %zu, Other Comp Atoms: %zu\n", NFrameworkComponentZeroAtoms, NExtraFrameworkAtoms); - printf("NFrameworkZero_ExtraFramework interactions: %zu, NExtraFrameworkAtoms * (NExtraFrameworkAtoms - 1) / 2: %zu\n", NFrameworkZero_ExtraFramework, NExtraFrameworkAtoms * (NExtraFrameworkAtoms - 1) / 2); + //printf("Framework Comp Zero Atoms: %zu, Other Comp Atoms: %zu\n", NFrameworkComponentZeroAtoms, NExtraFrameworkAtoms); + //printf("NFrameworkZero_ExtraFramework interactions: %zu, NExtraFrameworkAtoms * (NExtraFrameworkAtoms - 1) / 2: %zu\n", NFrameworkZero_ExtraFramework, NExtraFrameworkAtoms * (NExtraFrameworkAtoms - 1) / 2); } size_t HG_TotalThreads = NHostAtom * NGuestAtom; @@ -1637,10 +1637,12 @@ MoveEnergy Total_VDW_Coulomb_Energy(Simulations& Sim, Components& SystemComponen //Calculate the energy of the new systems// //Host-Guest + Guest-Guest// Nblock = HH_Nblock + HG_Nblock + GG_Nblock; - printf("Atoms: %zu %zu\n", NHostAtom, NGuestAtom); - printf("Interactions: %zu %zu %zu\n", HH_TotalThreads, HG_TotalThreads, GG_TotalThreads); - printf("Nblock %zu, blocks: %zu %zu %zu, threads needed: %zu %zu %zu, Nthread: %zu\n", Nblock, HH_Nblock, HG_Nblock, GG_Nblock, HHThreadsNeeded, HGThreadsNeeded, GGThreadsNeeded, Nthread); - + //printf("Atoms: %zu %zu\n", NHostAtom, NGuestAtom); + //printf("Interactions: %zu %zu %zu\n", HH_TotalThreads, HG_TotalThreads, GG_TotalThreads); + //printf("Nblock %zu, blocks: %zu %zu %zu, threads needed: %zu %zu %zu, Nthread: %zu\n", Nblock, HH_Nblock, HG_Nblock, GG_Nblock, HHThreadsNeeded, HGThreadsNeeded, GGThreadsNeeded, Nthread); + + //Set Overlap Flag// + cudaMemset(Sim.device_flag, false, sizeof(bool)); TotalVDWCoul<<>>(Sim.Box, Sim.d_a, FF, Sim.Blocksum, Sim.device_flag, InteractionPerThread, UseOffset, BLOCKS, SystemComponents.NComponents, NHostAtom, NGuestAtom, NFrameworkZero_ExtraFramework, ConsiderIntra); checkCUDAErrorEwald("WRONG TOTAL VDW+REAL ENERGY\n"); @@ -1659,8 +1661,7 @@ MoveEnergy Total_VDW_Coulomb_Energy(Simulations& Sim, Components& SystemComponen for(size_t id = Nblock; id < Nblock + HH_Nblock; id++) E.HHReal += BlockE[id]; for(size_t id = Nblock + HH_Nblock; id < Nblock + HH_Nblock + HG_Nblock; id++) E.HGReal += BlockE[id]; for(size_t id = Nblock + HH_Nblock + HG_Nblock; id < Nblock+Nblock; id++) E.GGReal += BlockE[id]; - - printf("GPU VDW REAL ENERGY:\n"); E.print(); + //printf("GPU VDW REAL ENERGY:\n"); E.print(); return E; } diff --git a/src_clean/VDW_Coulomb.cuh b/src_clean/VDW_Coulomb.cuh index c0996e4..6ae941c 100644 --- a/src_clean/VDW_Coulomb.cuh +++ b/src_clean/VDW_Coulomb.cuh @@ -102,6 +102,8 @@ double2 GPU_EwaldDifference_Reinsertion(Boxsize& Box, Atoms*& d_a, Atoms& Old, d double2 GPU_EwaldDifference_IdentitySwap(Boxsize& Box, Atoms*& d_a, Atoms& Old, double3* temp, ForceField& FF, double* Blocksum, Components& SystemComponents, size_t OLDComponent, size_t NEWComponent, size_t UpdateLocation); +void Copy_Ewald_Vector(Simulations& Sim); + void Update_Ewald_Vector(Boxsize& Box, bool CPU, Components& SystemComponents, size_t SelectedComponent); double2 GPU_EwaldDifference_General(Boxsize& Box, Atoms*& d_a, Atoms& New, Atoms& Old, ForceField& FF, double* Blocksum, Components& SystemComponents, size_t SelectedComponent, int MoveType, size_t Location, double2 proposed_scale); diff --git a/src_clean/axpy.cu b/src_clean/axpy.cu index 3e1e131..579d277 100644 --- a/src_clean/axpy.cu +++ b/src_clean/axpy.cu @@ -16,6 +16,8 @@ #include +//#include + inline void Copy_AtomData_from_Device(Atoms* System, Atoms* d_a, Components& SystemComponents, Boxsize& HostBox, Simulations& Sims) { cudaMemcpy(System, d_a, SystemComponents.NComponents.x * sizeof(Atoms), cudaMemcpyDeviceToHost); @@ -63,9 +65,16 @@ inline void GenerateRestartMovies(Components& SystemComponents, Simulations& Sim /////////////////////////////////////////////////////////// // Wrapper for Performing a move for the selected system // /////////////////////////////////////////////////////////// -inline void RunMoves(int Cycle, Components& SystemComponents, Simulations& Sims, ForceField& FF, RandomNumber& Random, WidomStruct& Widom, double& Rosenbluth, int SimulationMode) +inline void RunMoves(Variables& Vars, size_t box_index, int Cycle, int SimulationMode) { - SystemComponents.CURRENTCYCLE = Cycle; + Components& SystemComponents = Vars.SystemComponents[box_index]; + Simulations& Sims = Vars.Sims[box_index]; + ForceField& FF = Vars.device_FF; + RandomNumber& Random = Vars.Random; + WidomStruct& Widom = Vars.Widom[box_index]; + + for(size_t i = 0; i < Vars.SystemComponents.size(); i++) + Vars.SystemComponents[i].CURRENTCYCLE = Cycle; //Randomly Select an Adsorbate Molecule and determine its Component: MoleculeID --> Component //Zhao's note: The number of atoms can be vulnerable, adding throw error here// if(SystemComponents.TotalNumberOfMolecules < SystemComponents.NumberOfFrameworks) @@ -88,8 +97,10 @@ inline void RunMoves(int Cycle, Components& SystemComponents, Simulations& Sims, SelectedMolInComponent = (size_t) (Get_Uniform_Random() * SystemComponents.NumberOfMolecule_for_Component[comp]); MoveEnergy DeltaE; + double RANDOMNUMBER = Get_Uniform_Random(); //printf("Step %zu, selected Comp %zu, Mol %zu, RANDOM: %.5f", Cycle, comp, SelectedMolInComponent, RANDOMNUMBER); + if(RANDOMNUMBER < SystemComponents.Moves[comp].TranslationProb) { ////////////////////////////// @@ -214,6 +225,28 @@ inline void RunMoves(int Cycle, Components& SystemComponents, Simulations& Sims, } } } + else if(RANDOMNUMBER < SystemComponents.Moves[comp].VolumeMoveProb) + { + double start = omp_get_wtime(); + ForceField& FF = Vars.device_FF; + VolumeMove(SystemComponents, Sims, FF); + double end = omp_get_wtime(); + SystemComponents.VolumeMoveTime += end - start; + } + //Gibbs Xfer// + else if(RANDOMNUMBER < SystemComponents.Moves[comp].GibbsSwapProb) + { + //if(Vars.GibbsStatistics.DoGibbs) + //printf("Gibbs SWAP\n"); + if(Vars.SystemComponents.size() == 2) + GibbsParticleTransfer(Vars.SystemComponents, Vars.Sims, FF, Random, Vars.Widom, comp, Vars.GibbsStatistics); + } + else if(RANDOMNUMBER < SystemComponents.Moves[comp].GibbsVolumeMoveProb) + { + //printf("Gibbs VOLUME\n"); + if(Vars.SystemComponents.size() == 2) + NVTGibbsMove(Vars.SystemComponents, Vars.Sims, FF, Vars.GibbsStatistics); + } SystemComponents.deltaE += DeltaE; } @@ -225,7 +258,7 @@ double CreateMolecule_InOneBox(Components& SystemComponents, Simulations& Sims, { size_t CreateFailCount = 0; size_t Created = 0; size_t SelectedMol = 0; CreateFailCount = 0; - printf("Component %zu, Need to create %zu full molecule\n", comp, SystemComponents.NumberOfCreateMolecules[comp]); + fprintf(SystemComponents.OUTPUT, "Component %zu, Need to create %zu full molecule\n", comp, SystemComponents.NumberOfCreateMolecules[comp]); //Create Fractional Molecule first// if(SystemComponents.hasfractionalMolecule[comp]) { @@ -235,7 +268,7 @@ double CreateMolecule_InOneBox(Components& SystemComponents, Simulations& Sims, if(FractionalMolToCreate > 0) Initialize_WangLandauIteration(SystemComponents.Lambda[comp]); while(FractionalMolToCreate > 0) { - printf("Creating Fractional Molecule for Component %zu; There are %zu Molecules of that component in the System\n", comp, SystemComponents.NumberOfMolecule_for_Component[comp]); + fprintf(SystemComponents.OUTPUT, "Creating Fractional Molecule for Component %zu; There are %zu Molecules of that component in the System\n", comp, SystemComponents.NumberOfMolecule_for_Component[comp]); SelectedMol = Created; if(Created > 0) SelectedMol = Created - 1; //Zhao's note: this is a little confusing, but when number of molecule for that species = 0 or 1, the chosen molecule is zero. This is creating from zero loading, need to change in the future, when we read from restart file// size_t OldVal = SystemComponents.NumberOfMolecule_for_Component[comp]; @@ -257,12 +290,12 @@ double CreateMolecule_InOneBox(Components& SystemComponents, Simulations& Sims, FractionalMolToCreate --; Created ++; SystemComponents.Lambda[comp].FractionalMoleculeID = SelectedMol; SystemComponents.Lambda[comp].currentBin = NewBin; } - if(CreateFailCount > 1000000000) throw std::runtime_error("Bad Insertions When Creating Fractional Molecules!"); + if(CreateFailCount > 1e20) throw std::runtime_error("Bad Insertions When Creating Fractional Molecules!"); } } while(SystemComponents.NumberOfCreateMolecules[comp] > 0) { - printf("Creating %zu Molecule for Component %zu; There are %zu Molecules of that component in the System\n", Created, comp, SystemComponents.NumberOfMolecule_for_Component[comp]); + fprintf(SystemComponents.OUTPUT, "Creating %zu Molecule for Component %zu; There are %zu Molecules of that component in the System\n", Created, comp, SystemComponents.NumberOfMolecule_for_Component[comp]); SelectedMol = Created; if(Created > 0) SelectedMol = Created - 1; //Zhao's note: this is a little confusing, but when number of molecule for that species = 0 or 1, the chosen molecule is zero. This is creating from zero loading, need to change in the future, when we read from restart file// size_t OldVal = SystemComponents.NumberOfMolecule_for_Component[comp]; double2 newScale = SystemComponents.Lambda[comp].SET_SCALE(1.0); //Set scale for full molecule (lambda = 1.0)// @@ -272,30 +305,50 @@ double CreateMolecule_InOneBox(Components& SystemComponents, Simulations& Sims, //DeltaE.print(); running_energy += DeltaE.total(); SystemComponents.CreateMoldeltaE += DeltaE; - printf("Delta E in creating molecules:\n"); DeltaE.print(); + fprintf(SystemComponents.OUTPUT, "Delta E in creating molecules:\n"); DeltaE.print(); if(SystemComponents.NumberOfMolecule_for_Component[comp] == OldVal) {CreateFailCount ++;} else {SystemComponents.NumberOfCreateMolecules[comp] --; Created ++;} - if(CreateFailCount > 10000) throw std::runtime_error("Bad Insertions When Creating Molecules!"); + if(CreateFailCount > 1e10) throw std::runtime_error("Bad Insertions When Creating Molecules!"); } } return running_energy; } -void Run_Simulation_MultipleBoxes(int Cycles, std::vector& SystemComponents, Simulations*& Sims, ForceField FF, RandomNumber& Random, std::vector& Widom, std::vector& Energy, Gibbs& GibbsStatistics, int SimulationMode, bool SetMaxStep, size_t MaxStepPerCycle, Units Constants) +void Run_Simulation_MultipleBoxes(Variables& Vars, int SimulationMode) { + std::vector& SystemComponents = Vars.SystemComponents; + Simulations*& Sims = Vars.Sims; + + Units& Constants = Vars.Constants; + size_t NumberOfSimulations = SystemComponents.size(); size_t WLSampled = 0; size_t WLAdjusted = 0; std::vector BlockAverageSize(NumberOfSimulations, 1); + int Cycles = 0; std::string Mode; - switch(SimulationMode) + for(size_t i = 0; i < Vars.SystemComponents.size(); i++) { - case INITIALIZATION:{Mode = "INITIALIZATION"; break;} - case EQUILIBRATION: {Mode = "EQUILIBRATION"; break;} - case PRODUCTION: {Mode = "PRODUCTION"; break;} - } + fprintf(SystemComponents[i].OUTPUT, "==================================\n"); + switch(SimulationMode) + { + case INITIALIZATION: {Mode = "INITIALIZATION"; fprintf(SystemComponents[i].OUTPUT, "== RUNNING INITIALIZATION PHASE ==\n"); Cycles = Vars.NumberOfInitializationCycles; break;} + case EQUILIBRATION: {Mode = "EQUILIBRATION"; fprintf(SystemComponents[i].OUTPUT, "== RUNNING EQUILIBRATION PHASE ==\n"); Cycles = Vars.NumberOfEquilibrationCycles; break;} + case PRODUCTION: {Mode = "PRODUCTION"; fprintf(SystemComponents[i].OUTPUT, "== RUNNING PRODUCTION PHASE ==\n"); Cycles = Vars.NumberOfProductionCycles; break;} + } + fprintf(SystemComponents[i].OUTPUT, "==================================\n"); + } + if(SimulationMode == INITIALIZATION) + { + for(size_t i = 0; i < Vars.SystemComponents.size(); i++) + { + fprintf(SystemComponents[i].OUTPUT, "Box %zu, Volume: %.5f\n", i, Vars.Sims[i].Box.Volume); + Vars.GibbsStatistics.TotalVolume += Vars.Sims[i].Box.Volume; + } + for(size_t i = 0; i < Vars.SystemComponents.size(); i++) fprintf(SystemComponents[i].OUTPUT, "Total Volume: %.5f\n", Vars.GibbsStatistics.TotalVolume); + } // Kaihang Shi: Record initial energy but exclude the host-host Ewald std::vectorcreatemol_energy(NumberOfSimulations); for(size_t sim = 0; sim < NumberOfSimulations; sim++) @@ -314,6 +367,8 @@ void Run_Simulation_MultipleBoxes(int Cycles, std::vector& SystemCom //initialize for each component, start with zero// std::vectorFILL(SystemComponents[sim].Nblock, 0.0); SystemComponents[sim].EnergyTimesNumberOfMolecule.resize(SystemComponents[sim].NComponents.x, FILL); + SystemComponents[sim].VolumeAverage.resize(SystemComponents[sim].Nblock, {0.0, 0.0}); + SystemComponents[sim].DensityPerComponent.resize(SystemComponents[sim].NComponents.x, std::vector(SystemComponents[sim].Nblock, {0.0, 0.0})); } } @@ -345,49 +400,19 @@ void Run_Simulation_MultipleBoxes(int Cycles, std::vector& SystemCom /////////////////////////////////////////////////////// for(size_t i = 0; i < Cycles; i++) { - size_t Steps = 1; for(size_t sim = 0; sim < NumberOfSimulations; sim++) { - if(Steps < SystemComponents[sim].TotalNumberOfMolecules) + size_t Steps = 20; + size_t selectedSim = static_cast(Get_Uniform_Random() * static_cast(NumberOfSimulations)); + if(Steps < SystemComponents[selectedSim].TotalNumberOfMolecules) { - Steps = SystemComponents[sim].TotalNumberOfMolecules; + Steps = SystemComponents[selectedSim].TotalNumberOfMolecules; } - } - //////////////////////////////////////// - // Zhao's note: for debugging purpose // - //////////////////////////////////////// - if(SetMaxStep && Steps > MaxStepPerCycle) Steps = MaxStepPerCycle; - for(size_t j = 0; j < Steps; j++) - { - //Draw a random number, if fits, run a Gibbs Box move// - //Zhao's note: if a Gibbs move is performed, skip the cycle// - double NVTGibbsRN = Get_Uniform_Random(); - bool GoodForNVTGibbs = false; - //If no framework atoms for both simulation boxes// - if(NumberOfSimulations == 2 && SystemComponents[0].Moleculesize[0] == 0 && SystemComponents[1].Moleculesize[0] == 0) GoodForNVTGibbs = true; - if(GibbsStatistics.DoGibbs && GoodForNVTGibbs) - if(NVTGibbsRN < GibbsStatistics.GibbsBoxProb) //Zhao's note: for the test, do it at the last step// - { - double start = omp_get_wtime(); - printf("Cycle [%zu], Step [%zu], Perform Gibbs Volume Move\n", i, j); - NVTGibbsMove(SystemComponents, Sims, FF, Energy, GibbsStatistics); - double end = omp_get_wtime(); - GibbsStatistics.GibbsTime += end - start; - continue; - } - double GibbsXferRN = Get_Uniform_Random(); - if(GibbsStatistics.DoGibbs && GoodForNVTGibbs) - if(GibbsXferRN < GibbsStatistics.GibbsXferProb) - { - //Do a Gibbs Particle Transfer move// - size_t SelectedComponent = 1; - printf("Cycle [%zu], Step [%zu], Perform Gibbs Particle Move\n", i, j); - GibbsParticleTransfer(SystemComponents, Sims, FF, Random, Widom, Energy, SelectedComponent, GibbsStatistics); - continue; - } - for(size_t sim = 0; sim < NumberOfSimulations; sim++) + if(Vars.SetMaxStep && Steps > Vars.MaxStepPerCycle) Steps = Vars.MaxStepPerCycle; + + for(size_t j = 0; j < Steps; j++) { - RunMoves(i, SystemComponents[sim], Sims[sim], FF, Random, Widom[sim], running_Rosenbluth[sim], SimulationMode); + RunMoves(Vars, selectedSim, i, SimulationMode); } } for(size_t sim = 0; sim < NumberOfSimulations; sim++) @@ -419,6 +444,7 @@ void Run_Simulation_MultipleBoxes(int Cycles, std::vector& SystemCom for(size_t comp = 0; comp < SystemComponents[sim].NComponents.x; comp++) if(SystemComponents[sim].Moves[comp].SpecialRotationTotal > 0) Update_Max_SpecialRotation(SystemComponents[sim], comp); + if(SystemComponents[sim].VolumeMoveAttempts > 0) Update_Max_VolumeChange(SystemComponents[sim]); } if(i % SystemComponents[sim].PrintStatsEvery == 0) Print_Cycle_Statistics(i, SystemComponents[sim], Mode); @@ -436,8 +462,9 @@ void Run_Simulation_MultipleBoxes(int Cycles, std::vector& SystemCom } if(SimulationMode == PRODUCTION) { - //Record values for energy// Gather_Averages_MoveEnergy(SystemComponents[sim], i, BlockAverageSize[sim], SystemComponents[sim].deltaE); + Gather_Averages_Types(SystemComponents[sim].VolumeAverage, Sims[sim].Box.Volume, 0.0, i, BlockAverageSize[sim], SystemComponents[sim].Nblock); + //Record values for Number of atoms// for(size_t comp = 0; comp < SystemComponents[sim].NComponents.x; comp++) { Gather_Averages_Types(SystemComponents[sim].Moves[comp].MolAverage, SystemComponents[sim].NumberOfMolecule_for_Component[comp], 0.0, i, BlockAverageSize[sim], SystemComponents[sim].Nblock); @@ -447,6 +474,7 @@ void Run_Simulation_MultipleBoxes(int Cycles, std::vector& SystemCom double deltaE_Adsorbate = SystemComponents[sim].deltaE.total() - SystemComponents[sim].deltaE.HHVDW - SystemComponents[sim].deltaE.HHEwaldE - SystemComponents[sim].deltaE.HHReal; double ExN = createmol_energy[sim] + deltaE_Adsorbate * SystemComponents[sim].NumberOfMolecule_for_Component[comp]; Gather_Averages_double(SystemComponents[sim].EnergyTimesNumberOfMolecule[comp], ExN, i, BlockAverageSize[sim], SystemComponents[sim].Nblock); + Gather_Averages_Types(SystemComponents[sim].DensityPerComponent[comp], SystemComponents[sim].NumberOfMolecule_for_Component[comp] / Sims[sim].Box.Volume, 0.0, i, BlockAverageSize[sim], SystemComponents[sim].Nblock); } for(size_t compj = 0; compj < SystemComponents[sim].NComponents.x; compj++) { @@ -455,31 +483,57 @@ void Run_Simulation_MultipleBoxes(int Cycles, std::vector& SystemCom //SystemComponents[sim].Moves[comp].MolSQPerComponent[compj].y = 0.0; } } + if(i % SystemComponents[sim].MoviesEvery == 0)//Generate restart file and movies + GenerateRestartMovies(SystemComponents[sim], Sims[sim], SystemComponents[sim].PseudoAtoms, sim, SimulationMode); } } + if(i > 0 && i % 500 == 0) + Update_Max_GibbsVolume(Vars.GibbsStatistics); } //print statistics if(Cycles > 0) { for(size_t sim = 0; sim < NumberOfSimulations; sim++) { - if(SimulationMode == EQUILIBRATION) printf("Sampled %zu WangLandau, Adjusted WL %zu times\n", WLSampled, WLAdjusted); + if(SimulationMode == EQUILIBRATION) fprintf(SystemComponents[sim].OUTPUT, "Sampled %zu WangLandau, Adjusted WL %zu times\n", WLSampled, WLAdjusted); PrintAllStatistics(SystemComponents[sim], Sims[sim], Cycles, SimulationMode, BlockAverageSize[sim], Constants); if(SimulationMode == PRODUCTION) Calculate_Overall_Averages_MoveEnergy(SystemComponents[sim], BlockAverageSize[sim], Cycles); } - if(GibbsStatistics.DoGibbs) - { - PrintGibbs(GibbsStatistics); - } + PrintSystemMoves(Vars); + } + for(size_t i = 0; i < Vars.SystemComponents.size(); i++) + { + fprintf(SystemComponents[i].OUTPUT, "===============================\n"); + fprintf(SystemComponents[i].OUTPUT, "== %s PHASE ENDS ==\n", Mode.c_str()); + fprintf(SystemComponents[i].OUTPUT, "===============================\n"); } } -double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simulations& Sims, ForceField FF, RandomNumber& Random, WidomStruct Widom, double init_energy, int SimulationMode, bool SetMaxStep, size_t MaxStepPerCycle, Units Constants) +double Run_Simulation_ForOneBox(Variables& Vars, size_t box_index) { + Components& SystemComponents = Vars.SystemComponents[box_index]; + Simulations& Sims = Vars.Sims[box_index]; + WidomStruct& Widom = Vars.Widom[box_index]; + Units& Constants = Vars.Constants; + int& SimulationMode = Vars.SimulationMode; + + fprintf(SystemComponents.OUTPUT, "CBMC Uses %zu trial positions and %zu trial orientations\n", Widom.NumberWidomTrials, Widom.NumberWidomTrialsOrientations); + std::vectorCBCFPerformed(SystemComponents.NComponents.x); size_t WLSampled = 0; size_t WLAdjusted = 0; + int Cycles = 0; + std::string Mode; + fprintf(SystemComponents.OUTPUT, "==================================\n"); + switch(SimulationMode) + { + case INITIALIZATION: {Mode = "INITIALIZATION"; fprintf(SystemComponents.OUTPUT, "== RUNNING INITIALIZATION PHASE ==\n"); Cycles = Vars.NumberOfInitializationCycles; break;} + case EQUILIBRATION: {Mode = "EQUILIBRATION"; fprintf(SystemComponents.OUTPUT, "== RUNNING EQUILIBRATION PHASE ==\n"); Cycles = Vars.NumberOfEquilibrationCycles; break;} + case PRODUCTION: {Mode = "PRODUCTION"; fprintf(SystemComponents.OUTPUT, "== RUNNING PRODUCTION PHASE ==\n"); Cycles = Vars.NumberOfProductionCycles; break;} + } + fprintf(SystemComponents.OUTPUT, "==================================\n"); + int BlockAverageSize = 1; // Kaihang Shi: Record initial energy but exclude the host-host Ewald @@ -494,9 +548,11 @@ double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simula //initialize for each component, start with zero// std::vectorFILL(SystemComponents.Nblock, 0.0); SystemComponents.EnergyTimesNumberOfMolecule.resize(SystemComponents.NComponents.x, FILL); + SystemComponents.VolumeAverage.resize(SystemComponents.Nblock, {0.0, 0.0}); + SystemComponents.DensityPerComponent.resize(SystemComponents.NComponents.x, std::vector(SystemComponents.Nblock, {0.0, 0.0})); } - printf("Number of Frameworks: %zu\n", SystemComponents.NumberOfFrameworks); + fprintf(SystemComponents.OUTPUT, "Number of Frameworks: %zu\n", SystemComponents.NumberOfFrameworks); if(SimulationMode == EQUILIBRATION) //Rezero the TMMC stats at the beginning of the Equilibration cycles// { @@ -512,7 +568,6 @@ double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simula SystemComponents.Moves[comp].ClearRosen(i); } double running_energy = 0.0; - double running_Rosenbluth = 0.0; ///////////////////////////////////////////// // FINALIZE (PRODUCTION) CBCF BIASING TERM // ///////////////////////////////////////////// @@ -539,14 +594,6 @@ double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simula Initialize_WangLandauIteration(SystemComponents.Lambda[icomp]); } - std::string Mode; - switch(SimulationMode) - { - case INITIALIZATION:{Mode = "INITIALIZATION"; break;} - case EQUILIBRATION: {Mode = "EQUILIBRATION"; break;} - case PRODUCTION: {Mode = "PRODUCTION"; break;} - } - for(size_t i = 0; i < Cycles; i++) { size_t Steps = 20; @@ -559,15 +606,14 @@ double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simula { BlockAverageSize = Cycles / SystemComponents.Nblock; if(BlockAverageSize > 0) SystemComponents.Moves[comp].BlockID = i/BlockAverageSize; - if(SystemComponents.Moves[comp].BlockID >= SystemComponents.Nblock) SystemComponents.Moves[comp].BlockID--; - } + if(SystemComponents.Moves[comp].BlockID >= SystemComponents.Nblock) SystemComponents.Moves[comp].BlockID--; } //////////////////////////////////////// // Zhao's note: for debugging purpose // //////////////////////////////////////// - if(SetMaxStep && Steps > MaxStepPerCycle) Steps = MaxStepPerCycle; + if(Vars.SetMaxStep && Steps > Vars.MaxStepPerCycle) Steps = Vars.MaxStepPerCycle; for(size_t j = 0; j < Steps; j++) { - RunMoves(i, SystemComponents, Sims, FF, Random, Widom, running_Rosenbluth, SimulationMode); + RunMoves(Vars, box_index, i, SimulationMode); } ////////////////////////////////////////////// // SAMPLE (EQUILIBRATION) CBCF BIASING TERM // @@ -594,6 +640,7 @@ double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simula Update_Max_Rotation(SystemComponents, comp); if(SystemComponents.Moves[comp].SpecialRotationTotal > 0) Update_Max_SpecialRotation(SystemComponents, comp); + if(SystemComponents.VolumeMoveAttempts > 0) Update_Max_VolumeChange(SystemComponents); } } if(i%SystemComponents.PrintStatsEvery==0) Print_Cycle_Statistics(i, SystemComponents, Mode); @@ -625,9 +672,11 @@ double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simula { double NxNj = SystemComponents.NumberOfMolecule_for_Component[comp] * SystemComponents.NumberOfMolecule_for_Component[compj]; Gather_Averages_double(SystemComponents.Moves[comp].MolSQPerComponent[compj], NxNj, i, BlockAverageSize, SystemComponents.Nblock); + Gather_Averages_Types(SystemComponents.DensityPerComponent[comp], SystemComponents.NumberOfMolecule_for_Component[comp] / Sims.Box.Volume, 0.0, i, BlockAverageSize, SystemComponents.Nblock); } } } + Gather_Averages_Types(SystemComponents.VolumeAverage, Sims.Box.Volume, 0.0, i, BlockAverageSize, SystemComponents.Nblock); Gather_Averages_MoveEnergy(SystemComponents, i, BlockAverageSize, SystemComponents.deltaE); } if(SimulationMode != INITIALIZATION && i > 0) @@ -642,7 +691,7 @@ double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simula //print statistics if(Cycles > 0) { - if(SimulationMode == EQUILIBRATION) printf("Sampled %zu WangLandau, Adjusted WL %zu times\n", WLSampled, WLAdjusted); + if(SimulationMode == EQUILIBRATION) fprintf(SystemComponents.OUTPUT, "Sampled %zu WangLandau, Adjusted WL %zu times\n", WLSampled, WLAdjusted); PrintAllStatistics(SystemComponents, Sims, Cycles, SimulationMode, BlockAverageSize, Constants); if(SimulationMode == PRODUCTION) { @@ -652,5 +701,10 @@ double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simula } //At the end of the sim, print a last-step restart and last-step movie GenerateRestartMovies(SystemComponents, Sims, SystemComponents.PseudoAtoms, 0, SimulationMode); + PrintSystemMoves(Vars); + + fprintf(SystemComponents.OUTPUT, "===============================\n"); + fprintf(SystemComponents.OUTPUT, "== %s PHASE ENDS ==\n", Mode.c_str()); + fprintf(SystemComponents.OUTPUT, "===============================\n"); return running_energy; } diff --git a/src_clean/axpy.h b/src_clean/axpy.h index d9e864d..e9b1402 100644 --- a/src_clean/axpy.h +++ b/src_clean/axpy.h @@ -17,8 +17,8 @@ void Check_WaveVector_CPUGPU(Boxsize& Box, Components& SystemComponents); double CreateMolecule_InOneBox(Components& SystemComponents, Simulations& Sims, ForceField FF, RandomNumber& Random, WidomStruct Widom, bool AlreadyHasFractionalMolecule); -void Run_Simulation_MultipleBoxes(int Cycles, std::vector& SystemComponents, Simulations*& Sims, ForceField FF, RandomNumber& Random, std::vector& Widom, std::vector& Energy, Gibbs& GibbsStatistics, int SimulationMode, bool SetMaxStep, size_t MaxStepPerCycle, Units Constants); +void Run_Simulation_MultipleBoxes(Variables& Vars, int SimulationMode); -double Run_Simulation_ForOneBox(int Cycles, Components& SystemComponents, Simulations& Sims, ForceField FF, RandomNumber& Random, WidomStruct Widom, double init_energy, int SimulationMode, bool SetMaxStep, size_t MaxStepPerCycle, Units Constants); +double Run_Simulation_ForOneBox(Variables& Vars, size_t box_index); void Setup_threadblock(size_t arraysize, size_t *Nblock, size_t *Nthread); diff --git a/src_clean/data_struct.cpp b/src_clean/data_struct.cpp index eadb790..7b6b0c7 100644 --- a/src_clean/data_struct.cpp +++ b/src_clean/data_struct.cpp @@ -1,4 +1,5 @@ #include "data_struct.h" + #include #include diff --git a/src_clean/data_struct.h b/src_clean/data_struct.h index 24c0232..6f3d6ec 100644 --- a/src_clean/data_struct.h +++ b/src_clean/data_struct.h @@ -7,6 +7,7 @@ #include #include #include + //###PATCH_LCLIN_DATA_STRUCT_H###// //###PATCH_ALLEGRO_DATA_STRUCT_H###// @@ -64,11 +65,14 @@ struct Gibbs bool DoGibbs = false; double GibbsBoxProb = 0.0; double GibbsXferProb = 0.0; - double MaxGibbsBoxChange = 0.1; - double GibbsTime={0.0}; - double2 GibbsBoxStats; - double2 GibbsXferStats; - double2 TempGibbsBoxStats = {0.0, 0.0}; + double GibbsTime=0.0; + double TotalVolume = 0.0; + double TargetAccRatioVolumeChange = 0.5; + + double MaxGibbsBoxChange = 0.1; + int2 GibbsBoxStats = {0, 0}; + int2 TotalGibbsBoxStats = {0, 0}; + int2 GibbsXferStats = {0, 0}; }; struct LAMBDA @@ -422,9 +426,12 @@ struct Move_Statistics double SpecialRotationProb =0.0; double WidomProb =0.0; double SwapProb =0.0; + double VolumeMoveProb =0.0; + double GibbsSwapProb =0.0; double ReinsertionProb =0.0; double IdentitySwapProb =0.0; double CBCFProb =0.0; + double GibbsVolumeMoveProb =0.0; double TotalProb =0.0; //Translation Move// int TranslationAccepted = 0; //zeroed when max translation updated @@ -470,10 +477,10 @@ struct Move_Statistics size_t BlockID = 0; //Keep track of the current Block for Averages// std::vectorMolAverage; - //x: average; y: average^2; z: Number of Widom insertion performed// //Cross terms for each component with other components: Na x Nb, for here, Na is fixed// //2 dimensions: Nb (component b) x Nblocks// std::vector>MolSQPerComponent; + //x: average; y: average^2; z: Number of Widom insertion performed// std::vectorRosen; //vector over Nblocks// void NormalizeProbabilities() { @@ -485,8 +492,10 @@ struct Move_Statistics TotalProb+=ReinsertionProb; TotalProb+=IdentitySwapProb; TotalProb+=SwapProb; + TotalProb+=VolumeMoveProb; + TotalProb+=GibbsSwapProb; TotalProb+=CBCFProb; - + TotalProb+=GibbsVolumeMoveProb; if(TotalProb > 1e-10) { //printf("TotalProb: %.5f\n", TotalProb); @@ -495,9 +504,11 @@ struct Move_Statistics SpecialRotationProb/=TotalProb; WidomProb /=TotalProb; SwapProb /=TotalProb; + GibbsSwapProb /=TotalProb; CBCFProb /=TotalProb; ReinsertionProb /=TotalProb; IdentitySwapProb /=TotalProb; + GibbsVolumeMoveProb/=TotalProb; TotalProb = 1.0; } RotationProb += TranslationProb; @@ -507,6 +518,9 @@ struct Move_Statistics IdentitySwapProb += ReinsertionProb; CBCFProb += IdentitySwapProb; SwapProb += CBCFProb; + VolumeMoveProb += SwapProb; + GibbsSwapProb += VolumeMoveProb; + GibbsVolumeMoveProb += GibbsSwapProb; } void PrintProbabilities() { @@ -520,6 +534,9 @@ struct Move_Statistics printf("Identity Swap Probability: %.5f\n", IdentitySwapProb); printf("CBCF Swap Probability: %.5f\n", CBCFProb); printf("Swap Probability: %.5f\n", SwapProb); + printf("Volume Probability: %.5f\n", VolumeMoveProb); + printf("Gibbs Swap Probability: %.5f\n", GibbsSwapProb); + printf("Gibbs Volume Probability: %.5f\n", GibbsVolumeMoveProb); printf("Sum of Probabilities: %.5f\n", TotalProb); printf("==================================================\n"); } @@ -677,7 +694,7 @@ struct MoveEnergy }; void print() { - printf("HHVDW: %.5f, HHReal: %.5f, HGVDW: %.5f, HGReal: %.5f, GGVDW: %.5f, GGReal: %.5f, HHEwaldE: %.5f, HGEwaldE: %.5f, GGEwaldE: %.5f, TailE: %.5f, DNN_E: %.5f\n", HHVDW, HHReal, HGVDW, HGReal, GGVDW, GGReal, HHEwaldE, HGEwaldE, GGEwaldE, TailE, DNN_E); + printf("HHVDW: %.5f, HHReal: %.5f, HGVDW: %.5f, HGReal: %.5f, GGVDW: %.5f, GGReal: %.5f, HHEwaldE: %.5f,\n HGEwaldE: %.5f,\n GGEwaldE: %.5f, TailE: %.5f, DNN_E: %.5f\n", HHVDW, HHReal, HGVDW, HGReal, GGVDW, GGReal, HHEwaldE, HGEwaldE, GGEwaldE, TailE, DNN_E); printf("Stored HGVDW: %.5f, Stored HGReal: %.5f, Stored HGEwaldE: %.5f\n", storedHGVDW, storedHGReal, storedHGEwaldE); }; double DNN_Correction() //Using DNN energy to replace HGVDW, HGReal and HGEwaldE// @@ -835,17 +852,17 @@ struct Boxsize Complex* AdsorbateEik; Complex* FrameworkEik; Complex* tempEik; + Complex* tempFrameworkEik; double* Cell; double* InverseCell; - double Pressure; double Volume; double ReciprocalCutOff; double Prefactor; double Alpha; double tol1; //For Ewald, see read_Ewald_Parameters_from_input function// + bool Cubic; - bool ExcludeHostGuestEwald = false; bool UseLAMMPSEwald = false; int3 kmax; }; @@ -869,9 +886,14 @@ struct Components size_t TotalNumberOfMolecules; // Total Number of Molecules (including framework) size_t NumberOfFrameworks; // Total Number of framework species, usually 1. double Temperature=0.0; + double Pressure=0.0; double Beta; // Inverse Temperature + size_t EnergyEvalTimes = 0; + bool* flag; // flags for checking overlaps (on host), device version in Simulations struct// + size_t EikAllocateSize = 0; + size_t tempEikAllocateSize = 0; std::vectorFrameworkComponentDef; @@ -884,6 +906,20 @@ struct Components std::vector BookKeepEnergy_SQ; MoveEnergy AverageEnergy; MoveEnergy AverageEnergy_Errorbar; + + //NPT VOLUME MOVE// + bool PerformVolumeMove = false; + int VolumeMoveAttempts = 0; + int VolumeMoveAccepted = 0; + int VolumeMoveTotalAttempts= 0; + int VolumeMoveTotalAccepted= 0; + double VolumeMoveMaxChange = 0.025; + double VolumeMoveProbability = 0.0; + double VolumeMoveTargetAccRatio = 0.5; + double VolumeMoveTime = 0.0; + std::vectorVolumeAverage; + std::vector>DensityPerComponent; + //std::vectorEnergyAverage; /* //Zhao's note: do not use pass by ref for DeltaE void Gather_Averages_MoveEnergy(int Cycles, int Blocksize, MoveEnergy DeltaE) @@ -921,7 +957,6 @@ struct Components cudaMemcpy(TempSystem.Type, &GPU_System.Type[start], size * sizeof(size_t), cudaMemcpyDeviceToHost); cudaMemcpy(TempSystem.MolID, &GPU_System.MolID[start], size * sizeof(size_t), cudaMemcpyDeviceToHost); } - MoveEnergy tempdeltaE; MoveEnergy CreateMoldeltaE; MoveEnergy deltaE; double FrameworkEwald=0.0; @@ -958,10 +993,9 @@ struct Components size_t* device_InverseIndexList; // device_pointer for knowing which pair of interaction is stored in where bool* ConsiderThisAdsorbateAtom; // device pointer double* device_Distances; // device_pointer for storing pair-wise distances// - - //std::vectorEnergyAverage; // Booking-keeping Sums and Sums of squared values for energy + std::vector> EnergyTimesNumberOfMolecule; // Book-keeping Energy times the number of molecules for heat of adsorption - + std::vector hasPartialCharge; // Whether this component has partial charge std::vector hasfractionalMolecule; // Whether this component has fractional molecules std::vector Lambda; // Vector of Lambda struct @@ -998,6 +1032,7 @@ struct Components std::vector> AdsorbateEik; // Stored Ewald Vectors for Adsorbate std::vector> FrameworkEik; // Stored Ewald Vectors for Framework std::vector> tempEik; // Ewald Vector for temporary storage + size_t StructureFactor_Multiplier = 2; // Add extra structure factor storage for volume moves// size_t MatchMoleculeNameToComponentID(std::string Name) { for(size_t i = 0; i < MoleculeName.size(); i++) @@ -1033,6 +1068,7 @@ struct Components break; } } + FILE* OUTPUT = stderr; }; @@ -1046,9 +1082,7 @@ struct Simulations //For multiple simulations// double* Blocksum; // Block sums for partial reduction // bool* device_flag; // flags for overlaps on the device // size_t start_position; // Start position for reading data in d_a when proposing a trial position for moves // - size_t Nblocks; // Number of blocks for energy calculation // - size_t TotalAtoms; // Number of Atoms in total for this simulation // - bool AcceptedFlag; // Acceptance flag for every simulation // + size_t Nblocks; // Number of blocks for energy calculation, NOT block averages! // Boxsize Box; // Each simulation (system) has its own box // }; @@ -1056,21 +1090,34 @@ struct Simulations //For multiple simulations// struct WidomStruct { - bool UseGPUReduction; // For calculating the energies for each bead - bool Useflag; // For using flags (for skipping reduction) - size_t NumberWidomTrials; // Number of Trial Positions for the first bead // - size_t NumberWidomTrialsOrientations;// Number of Trial Orientations - size_t WidomFirstBeadAllocatesize; //space allocated for WidomFirstBeadResult + bool UseGPUReduction; // For calculating the energies for each bead + bool Useflag; // For using flags (for skipping reduction) + size_t NumberWidomTrials = 8; // Number of Trial Positions for the first bead // + size_t NumberWidomTrialsOrientations = 8;// Number of Trial Orientations + size_t WidomFirstBeadAllocatesize; //space allocated for WidomFirstBeadResult }; +static __global__ void Aaccess_device_random(double3* device_random) +{ + device_random[0] = {2.3, 4.5, 6.7}; + printf("device_random[0] = %.5f %.5f %.5f\n", device_random[0].x, device_random[0].y, device_random[0].z); +} + + struct RandomNumber { double3* host_random; double3* device_random; + int RANDOMSEED = 0; size_t randomsize; - size_t offset={0}; - size_t Rounds={0}; - void ResetRandom() + size_t offset=0; + size_t Rounds=0; + void AllocateRandom() //Allocate space for random numbers on cpu// + { + host_random = (double3*) malloc(randomsize*sizeof(double3)); + host_random[0] = {1.0, 1.0, 0.5}; + } + void ResetRandom() //Regenerates random numbers on cpu, then transfer to gpu// { offset = 0; for (size_t i = 0; i < randomsize; i++) @@ -1078,6 +1125,12 @@ struct RandomNumber host_random[i].x = Get_Uniform_Random(); host_random[i].y = Get_Uniform_Random(); host_random[i].z = Get_Uniform_Random(); + /* + if(i < 100) + { + printf("INDEX: %zu, RANDOM: %.5f %.5f %.5f\n", i, host_random[i].x, host_random[i].y, host_random[i].z); + } + */ } for(size_t i = randomsize * 3; i < 1000000; i++) Get_Uniform_Random(); @@ -1085,12 +1138,110 @@ struct RandomNumber cudaMemcpy(device_random, host_random, randomsize * sizeof(double3), cudaMemcpyHostToDevice); Rounds ++; } - void Check(size_t change) + + void DeviceRandom() //Allocate space on gpu, generate random numbers// + { + cudaMalloc(&device_random, randomsize * sizeof(double3)); + ResetRandom(); + Aaccess_device_random<<<1,1>>>(device_random); + cudaMemcpy(host_random, device_random, randomsize * sizeof(double3), cudaMemcpyDeviceToHost); + } + + void Check(size_t change) //check the usage of random numbers, if used up, regenerate// { if((offset + change) >= randomsize) ResetRandom(); } - void Update(size_t change) + void Update(size_t change) //update usage of random numbers// { offset += change; } + void Setup(size_t SIZE) + { + std::srand(RANDOMSEED); //Zhao's note: RANDOMSEED is read when reading the input file// + randomsize = SIZE; + AllocateRandom(); + DeviceRandom(); + Rounds = 0; + } +}; + +struct Atom_FF //Atom definitions, epsilon, sigma, charge// +{ + std::string Name; + double epsilon; + double sigma; + bool shift = false; + bool tail = false; }; + +struct Input_Container +{ + std::vectorAtomFF; + std::vectorMix_Epsilon; + std::vectorMix_Sigma; + std::vectorMix_Shift; + std::vectorMix_Tail; //See Tail Struct: a bool and a double// + std::vectorMix_Z; + std::vectorMix_Type; //Forcefield types, e.g. LJ// + double CutOffVDW = 12.0 * 12.0; + double CutOffCoul= 12.0 * 12.0; + bool VDWRealBias = true; //By default, the CBMC moves use VDW + Real Biasing// + double OverlapCriteria; + + bool noCharges; + double EwaldPrecision = 1e-6; +}; + +struct Variables +{ + //Some other important variables/keywords for input// + int NumberOfInitializationCycles = 0; + int NumberOfEquilibrationCycles = 0; + int NumberOfProductionCycles = 0; + + size_t StructureFactor_Multiplier = 2; //Add extra structure factor storage for volume moves// + + size_t Allocate_space_Adsorbate = 0; + + size_t MaxStepPerCycle = 0; + bool SetMaxStep = false; + int SimulationMode = INITIALIZATION; + //Simulation Structs// + Units Constants; //Physical constants for the simulation// + + Input_Container Input; + + ForceField FF; + std::vectorTEST; + std::vector>Ttwo; + void set_TEST(const std::vector& new_data) + { + TEST = new_data; + } + const std::vector& get_TEST() const + { + return TEST; + } + ForceField device_FF; + PseudoAtomDefinitions PseudoAtoms; + Simulations* Sims; + RandomNumber Random; + Components TempComponents; //template components + WidomStruct TempWidom; //template widom + std::vector SystemComponents; //Propagate from TempComponents; + std::vector Widom; //Propagate from TempWidom; + std::vectorBox; + + Gibbs GibbsStatistics; //Gibbs Volume + Xfer moves stats +}; + +/* +//PYBIND11 STUFF// +template +py::list Convert_Pointer_To_PyList(size_t size, T* point) +{ + py::list temp; + for(size_t i = 0; i < size; i++) temp.append(point[i]); + return temp; +} +*/ diff --git a/src_clean/equations_of_state.h b/src_clean/equations_of_state.h index f544415..6fdbb3b 100644 --- a/src_clean/equations_of_state.h +++ b/src_clean/equations_of_state.h @@ -6,14 +6,7 @@ #include "data_struct.h" #include "equations_of_state.h" */ -/* -Done By Xiaoyi Zhang at xiaoyizhang2028@u.northwestern.edu -Purpose of the file: Takes in Pressure, Temperature and critical values and return P-R Fugacities for different components for calculation -EOS included: P-R EOS -References: -https://onlinelibrary.wiley.com/doi/full/10.1002/adts.201900135 -https://pubs.acs.org/doi/10.1021/i160057a011 -*/ + // Assuming the definition of Components and MOLAR_GAS_CONSTANT are provided elsewhere const double MOLAR_GAS_CONSTANT = 8.314; // J/(mol*K), example value #include @@ -127,7 +120,7 @@ int cubic(const std::array& A, std::vector& X, int* L) //Zhao's note: pressure and temperature should already be in Components variable void ComputeFugacity(Components& TempComponents, double Pressure, double Temperature) { - printf("================FUGACITY COEFFICIENT CALCULATION================\n"); + fprintf(TempComponents.OUTPUT, "================FUGACITY COEFFICIENT CALCULATION================\n"); double SumofFractions = 0.0; std::vector MolFraction, PartialPressure, LocalPc, LocalTc, LocalAc, CompNum; std::vector a, b, A, B; // Storing calculated properties @@ -139,16 +132,16 @@ void ComputeFugacity(Components& TempComponents, double Pressure, double Tempera bool NeedEOSFugacityCoeff = false; //If false, then no need to calculate PR-EOS fugacity coefficient, return// for(size_t comp = FrameworkComponents; comp < TempComponents.NComponents.x; comp++) { - printf("Checking: Current Fugacity Coeff for %zu component: %.5f\n", comp, TempComponents.FugacityCoeff[comp]); + fprintf(TempComponents.OUTPUT, "Checking: Current Fugacity Coeff for %zu component: %.5f\n", comp, TempComponents.FugacityCoeff[comp]); if(TempComponents.FugacityCoeff[comp] < 0.0) { - printf("Component %zu needs PR-EOS for fugacity coeff (negative value), going to ignore the fugacity coefficient for other components and calculate all using PR-EOS!", comp); + fprintf(TempComponents.OUTPUT, "Component %zu needs PR-EOS for fugacity coeff (negative value), going to ignore the fugacity coefficient for other components and calculate all using PR-EOS!", comp); NeedEOSFugacityCoeff = true; } } - if(!NeedEOSFugacityCoeff){ printf("Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation!\n"); return;} - printf("start calculating fugacity, Pressure: %.5f, Temperature: %.5f\n", Pressure, Temperature); + if(!NeedEOSFugacityCoeff){ fprintf(TempComponents.OUTPUT, "Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation!\n"); return;} + fprintf(TempComponents.OUTPUT, "start calculating fugacity, Pressure: %.5f, Temperature: %.5f\n", Pressure, Temperature); for(size_t comp = FrameworkComponents; comp < TempComponents.NComponents.x; comp++) { @@ -178,9 +171,9 @@ void ComputeFugacity(Components& TempComponents, double Pressure, double Tempera CompNum.push_back(comp); - printf("Component %zu, Pc: %.5f, Tc: %.5f, Ac: %.5f\n", comp, ComponentPc, ComponentTc, ComponentAc); - printf("Component Mol Fraction: %.5f\n", SumofFractions); - printf("kappa: %.5f, alpha: %.5f\n", kappa, alpha); + fprintf(TempComponents.OUTPUT, "Component %zu, Pc: %.5f, Tc: %.5f, Ac: %.5f\n", comp, ComponentPc, ComponentTc, ComponentAc); + fprintf(TempComponents.OUTPUT, "Component Mol Fraction: %.5f\n", SumofFractions); + fprintf(TempComponents.OUTPUT, "kappa: %.5f, alpha: %.5f\n", kappa, alpha); //printf("a: %.5f, b: %.5f, A: %.5f, B: %.5f\n", a.back(), b.back(), A.back(), B.back()); } @@ -241,7 +234,7 @@ void ComputeFugacity(Components& TempComponents, double Pressure, double Tempera cubic(CoefficientsArray,Compressibility,&NumberOfSolutions); double temp = 0.0; - printf("Number of Solutions: %d\n", NumberOfSolutions); + fprintf(TempComponents.OUTPUT, "Number of Solutions: %d\n", NumberOfSolutions); //for(size_t i = 0; i < Compressibility.size(); i++) // printf("Before Processing: Compressibility %zu = %.5f\n", i, Compressibility[i]); @@ -330,10 +323,10 @@ void ComputeFugacity(Components& TempComponents, double Pressure, double Tempera TempComponents.FugacityCoeff[index] = FugacityCoefficients[i][0]; } } - printf("Fugacity Coefficient for component %zu is %.10f\n", index, TempComponents.FugacityCoeff[index]); + fprintf(TempComponents.OUTPUT, "Fugacity Coefficient for component %zu is %.10f\n", index, TempComponents.FugacityCoeff[index]); for(size_t ii = 0; ii < FugacityCoefficients.size(); ii++) for(size_t jj = 0; jj < FugacityCoefficients[ii].size(); jj++) - printf("Check: Computed FugaCoeff for %zu, %zu is %.10f\n", ii, jj, FugacityCoefficients[ii][jj]); + fprintf(TempComponents.OUTPUT, "Check: Computed FugaCoeff for %zu, %zu is %.10f\n", ii, jj, FugacityCoefficients[ii][jj]); } - printf("================END OF FUGACITY COEFFICIENT CALCULATION================\n"); + fprintf(TempComponents.OUTPUT, "================END OF FUGACITY COEFFICIENT CALCULATION================\n"); } diff --git a/src_clean/ewald_preparation.h b/src_clean/ewald_preparation.h index 0403000..02baf7d 100644 --- a/src_clean/ewald_preparation.h +++ b/src_clean/ewald_preparation.h @@ -4,7 +4,8 @@ void Ewald_Total(Boxsize& Box, Atoms*& Host_System, ForceField& FF, Components& SystemComponents, MoveEnergy& E) { - printf("****** Calculating Ewald Energy (CPU) ******\n"); + bool ExcludeHostGuestEwald = true; + fprintf(SystemComponents.OUTPUT, "****** Calculating Ewald Energy (CPU) ******\n"); int kx_max = Box.kmax.x; int ky_max = Box.kmax.y; int kz_max = Box.kmax.z; @@ -145,7 +146,7 @@ void Ewald_Total(Boxsize& Box, Atoms*& Host_System, ForceField& FF, Components& double3 tempkvec = kvec_x + kvec_y + kvec_z; double rksq = dot(tempkvec, tempkvec); double temp = factor * std::exp((-0.25 / alpha_squared) * rksq) / rksq; - if(SystemComponents.NumberOfFrameworks > 0 && Box.ExcludeHostGuestEwald) + if(SystemComponents.NumberOfFrameworks > 0 && ExcludeHostGuestEwald) Adsorbateck -= Frameworkck; double tempsum = temp * (Adsorbateck.real() * Adsorbateck.real() + Adsorbateck.imag() * Adsorbateck.imag()); double tempFramework = 0.0; double tempFrameworkGuest = 0.0; @@ -161,12 +162,6 @@ void Ewald_Total(Boxsize& Box, Atoms*& Host_System, ForceField& FF, Components& } FrameworkEik[nvec] = Frameworkck; AdsorbateEik[nvec] = Adsorbateck; - /* - if(Box.ExcludeHostGuestEwald) - { - AdsorbateEik[nvec] -= FrameworkEik[nvec]; //exclude Framework contribution in Eik, this will also exclude it on the GPU and kernel functions - } - */ ++nvec; kzinactive++; } @@ -175,8 +170,8 @@ void Ewald_Total(Boxsize& Box, Atoms*& Host_System, ForceField& FF, Components& kxcount++; } - printf("CPU Guest-Guest Fourier: %.5f, Host-Host Fourier: %.5f, Framework-Guest Fourier: %.5f\n", E.GGEwaldE, E.HHEwaldE, E.HGEwaldE); - if(Box.ExcludeHostGuestEwald) E.GGEwaldE += E.HHEwaldE; + fprintf(SystemComponents.OUTPUT, "CPU Guest-Guest Fourier: %.5f, Host-Host Fourier: %.5f, Framework-Guest Fourier: %.5f\n", E.GGEwaldE, E.HHEwaldE, E.HGEwaldE); + if(ExcludeHostGuestEwald) E.GGEwaldE += E.HHEwaldE; // Subtract self-energy double prefactor_self = Box.Prefactor * alpha / std::sqrt(M_PI); @@ -192,7 +187,7 @@ void Ewald_Total(Boxsize& Box, Atoms*& Host_System, ForceField& FF, Components& SelfE += prefactor_self * scaling * charge * scaling * charge; if(comp < SystemComponents.NComponents.y && SystemComponents.NumberOfFrameworks > 0) E.HHEwaldE -= prefactor_self * scaling * charge * scaling * charge; } - printf("Component: %zu, SelfAtomE: %.5f (%.5f kJ/mol)\n", comp, SelfE, SelfE*1.2027242847); + fprintf(SystemComponents.OUTPUT, "Component: %zu, SelfAtomE: %.5f (%.5f kJ/mol)\n", comp, SelfE, SelfE*1.2027242847); } // Subtract exclusion-energy, Zhao's note: taking out the pairs of energies that belong to the same molecule @@ -228,12 +223,12 @@ void Ewald_Total(Boxsize& Box, Atoms*& Host_System, ForceField& FF, Components& } } } - printf("Component: %zu, Intra-Molecular ExclusionE: %.5f (%.5f kJ/mol)\n", l, exclusionE, exclusionE*1.2027242847); + fprintf(SystemComponents.OUTPUT, "Component: %zu, Intra-Molecular ExclusionE: %.5f (%.5f kJ/mol)\n", l, exclusionE, exclusionE*1.2027242847); } SystemComponents.FrameworkEwald = E.HHEwaldE; /* - if(Box.ExcludeHostGuestEwald) + if(ExcludeHostGuestEwald) E -= E.HHEwaldE; */ //Record the values for the Ewald Vectors// @@ -285,7 +280,7 @@ double Calculate_Intra_Molecule_Exclusion(Boxsize& Box, Atoms* System, double al E += Prefactor * factorA * factorB * std::erf(alpha * r) / r; } } - printf("Component %zu, Intra Exclusion Energy: %.5f (%.5f kJ/mol)\n", SelectedComponent, E, E*1.2027242847); + fprintf(SystemComponents.OUTPUT, "Component %zu, Intra Exclusion Energy: %.5f (%.5f kJ/mol)\n", SelectedComponent, E, E*1.2027242847); return E; } @@ -299,37 +294,47 @@ double Calculate_Self_Exclusion(Boxsize& Box, Atoms* System, double alpha, doubl double scaling = System[SelectedComponent].scaleCoul[i]; E += prefactor_self * scaling * charge * scaling * charge; } - printf("Component %zu, Atom Self Exclusion Energy: %.5f (%.5f kJ/mol)\n", SelectedComponent, E, E*1.2027242847); + fprintf(SystemComponents.OUTPUT, "Component %zu, Atom Self Exclusion Energy: %.5f (%.5f kJ/mol)\n", SelectedComponent, E, E*1.2027242847); return E; } void Check_WaveVector_CPUGPU(Boxsize& Box, Components& SystemComponents) { - printf(" ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** \n"); + fprintf(SystemComponents.OUTPUT, " ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** \n"); size_t numberOfWaveVectors = (Box.kmax.x + 1) * (2 * Box.kmax.y + 1) * (2 * Box.kmax.z + 1); Complex GPUWV[numberOfWaveVectors]; cudaMemcpy(GPUWV, Box.AdsorbateEik, numberOfWaveVectors * sizeof(Complex), cudaMemcpyDeviceToHost); + + fprintf(SystemComponents.OUTPUT, "CPU WV: %zu, GPU WV: %zu\n", SystemComponents.AdsorbateEik.size(), numberOfWaveVectors); + + cudaError_t err = cudaGetLastError(); + if( cudaSuccess != err) + { + printf("CUDA Error: %s: %s.\n", "ERROR COMPARING GPU vs. CPU WaveVectors\n", cudaGetErrorString(err)); + exit(EXIT_FAILURE); + } + size_t numWVCPU = SystemComponents.AdsorbateEik.size(); - if(numberOfWaveVectors != numWVCPU) printf("ERROR: Number of CPU WaveVectors does NOT EQUAL to the GPU one!!!"); + if(numberOfWaveVectors != numWVCPU) fprintf(SystemComponents.OUTPUT, "ERROR: Number of CPU WaveVectors does NOT EQUAL to the GPU one!!!"); size_t counter = 0; for(size_t i = 0; i < numberOfWaveVectors; i++) { double diff_real = abs(SystemComponents.AdsorbateEik[i].real() - GPUWV[i].real); double diff_imag = abs(SystemComponents.AdsorbateEik[i].imag() - GPUWV[i].imag); if(i < 10) - printf("Wave Vector %zu, CPU: %.5f %.5f, GPU: %.5f %.5f\n", i, SystemComponents.AdsorbateEik[i].real(), SystemComponents.AdsorbateEik[i].imag(), GPUWV[i].real, GPUWV[i].imag); + fprintf(SystemComponents.OUTPUT, "Wave Vector %zu, CPU: %.5f %.5f, GPU: %.5f %.5f\n", i, SystemComponents.AdsorbateEik[i].real(), SystemComponents.AdsorbateEik[i].imag(), GPUWV[i].real, GPUWV[i].imag); if(diff_real > 1e-10 || diff_imag > 1e-10) { counter++; - if(counter < 10) printf("There is a difference in GPU/CPU WaveVector at position %zu: CPU: %.5f %.5f, GPU: %.5f %.5f\n", i, SystemComponents.AdsorbateEik[i].real(), SystemComponents.AdsorbateEik[i].imag(), GPUWV[i].real, GPUWV[i].imag); + if(counter < 10) fprintf(SystemComponents.OUTPUT, "There is a difference in GPU/CPU WaveVector at position %zu: CPU: %.5f %.5f, GPU: %.5f %.5f\n", i, SystemComponents.AdsorbateEik[i].real(), SystemComponents.AdsorbateEik[i].imag(), GPUWV[i].real, GPUWV[i].imag); } } - if(counter >= 10) printf("More than 10 WaveVectors mismatch.\n"); + if(counter >= 10) fprintf(SystemComponents.OUTPUT, "More than 10 WaveVectors mismatch.\n"); //Also check Framework Eik vectors// - printf(" ****** CHECKING Framework WaveVectors Stored on CPU ****** \n"); + fprintf(SystemComponents.OUTPUT, " ****** CHECKING Framework WaveVectors Stored on CPU ****** \n"); for(size_t i = 0; i < numberOfWaveVectors; i++) { - if(i < 10) printf("Framework Wave Vector %zu, real: %.5f imag: %.5f\n", i, SystemComponents.FrameworkEik[i].real(), SystemComponents.FrameworkEik[i].imag()); + if(i < 10) fprintf(SystemComponents.OUTPUT, "Framework Wave Vector %zu, real: %.5f imag: %.5f\n", i, SystemComponents.FrameworkEik[i].real(), SystemComponents.FrameworkEik[i].imag()); } } @@ -341,7 +346,7 @@ void CPU_GPU_EwaldTotalEnergy(Boxsize& Box, Boxsize& device_Box, Atoms* System, double start = omp_get_wtime(); Ewald_Total(Box, System, FF, SystemComponents, E); double end = omp_get_wtime(); double CPU_ewald_time = end-start; - printf("HostEwald took %.5f sec\n", CPU_ewald_time); + fprintf(SystemComponents.OUTPUT, "HostEwald took %.5f sec\n", CPU_ewald_time); } void Calculate_Exclusion_Energy_Rigid(Boxsize& Box, Atoms* System, ForceField FF, Components& SystemComponents) @@ -356,7 +361,7 @@ void Calculate_Exclusion_Energy_Rigid(Boxsize& Box, Atoms* System, ForceField FF } SystemComponents.ExclusionIntra.push_back(IntraE); SystemComponents.ExclusionAtom.push_back(SelfE); - printf("DEBUG: comp: %zu, IntraE: %.5f, SelfE: %.5f\n", i, SystemComponents.ExclusionIntra[i], SystemComponents.ExclusionAtom[i]); + fprintf(SystemComponents.OUTPUT, "DEBUG: comp: %zu, IntraE: %.5f, SelfE: %.5f\n", i, SystemComponents.ExclusionIntra[i], SystemComponents.ExclusionAtom[i]); } } diff --git a/src_clean/fxn_main.h b/src_clean/fxn_main.h index f55a1de..3fb20bf 100644 --- a/src_clean/fxn_main.h +++ b/src_clean/fxn_main.h @@ -1,4 +1,3 @@ -void Setup_RandomNumber(RandomNumber& Random, size_t SIZE); void Copy_Atom_data_to_device(size_t NumberOfComponents, Atoms* device_System, Atoms* System); void Update_Components_for_framework(Components& SystemComponents); @@ -44,23 +43,6 @@ void Prepare_TempSystem_On_Host(Atoms& TempSystem) TempSystem.Allocate_size = Allocate_size; } -inline void Setup_RandomNumber(RandomNumber& Random, size_t SIZE) -{ - Random.randomsize = SIZE; Random.offset = 0; - Random.host_random = (double3*) malloc(Random.randomsize * sizeof(double3)); - for (size_t i = 0; i < Random.randomsize; i++) - { - Random.host_random[i].x = Get_Uniform_Random(); - Random.host_random[i].y = Get_Uniform_Random(); - Random.host_random[i].z = Get_Uniform_Random(); - } - //Add some padding to match the sequence of the previous code, pad it up to 1 million numbers// - for (size_t i = Random.randomsize * 3; i < 1000000; i++) Get_Uniform_Random(); - - cudaMalloc(&Random.device_random, Random.randomsize * sizeof(double3)); - cudaMemcpy(Random.device_random, Random.host_random, Random.randomsize * sizeof(double3), cudaMemcpyHostToDevice); -} - inline void Copy_Atom_data_to_device(size_t NumberOfComponents, Atoms* device_System, Atoms* System) { size_t required_size = 0; @@ -127,36 +109,33 @@ inline void Setup_Box_Temperature_Pressure(Units& Constants, Components& SystemC { SystemComponents.Beta = 1.0/(Constants.BoltzmannConstant/(Constants.MassUnit*pow(Constants.LengthUnit,2)/pow(Constants.TimeUnit,2))*SystemComponents.Temperature); //Convert pressure from pascal - device_Box.Pressure/=(Constants.MassUnit/(Constants.LengthUnit*pow(Constants.TimeUnit,2))); - printf("------------------- SIMULATION BOX PARAMETERS -----------------\n"); - printf("Pressure: %.5f\n", device_Box.Pressure); - printf("Box Volume: %.5f\n", device_Box.Volume); - printf("Box Beta: %.5f\n", SystemComponents.Beta); - printf("Box Temperature: %.5f\n", SystemComponents.Temperature); - printf("---------------------------------------------------------------\n"); + SystemComponents.Pressure/=(Constants.MassUnit/(Constants.LengthUnit*pow(Constants.TimeUnit,2))); + fprintf(SystemComponents.OUTPUT, "------------------- SIMULATION BOX PARAMETERS -----------------\n"); + fprintf(SystemComponents.OUTPUT, "Pressure: %.5f\n", SystemComponents.Pressure); + fprintf(SystemComponents.OUTPUT, "Box Volume: %.5f\n", device_Box.Volume); + fprintf(SystemComponents.OUTPUT, "Box Beta: %.5f\n", SystemComponents.Beta); + fprintf(SystemComponents.OUTPUT, "Box Temperature: %.5f\n", SystemComponents.Temperature); + fprintf(SystemComponents.OUTPUT, "---------------------------------------------------------------\n"); } -inline void Prepare_ForceField(ForceField& FF, ForceField& device_FF, PseudoAtomDefinitions PseudoAtom) +void Copy_ForceField_to_GPU(Variables& Vars) { // COPY DATA TO DEVICE POINTER // //device_FF.FFParams = CUDA_copy_allocate_array(FF.FFParams, 5); - device_FF.OverlapCriteria = FF.OverlapCriteria; - device_FF.CutOffVDW = FF.CutOffVDW; - device_FF.CutOffCoul = FF.CutOffCoul; + Vars.device_FF.OverlapCriteria = Vars.FF.OverlapCriteria; + Vars.device_FF.CutOffVDW = Vars.FF.CutOffVDW; + Vars.device_FF.CutOffCoul = Vars.FF.CutOffCoul; //device_FF.Prefactor = FF.Prefactor; //device_FF.Alpha = FF.Alpha; - - device_FF.epsilon = CUDA_copy_allocate_array(FF.epsilon, FF.size*FF.size); - device_FF.sigma = CUDA_copy_allocate_array(FF.sigma, FF.size*FF.size); - device_FF.z = CUDA_copy_allocate_array(FF.z, FF.size*FF.size); - device_FF.shift = CUDA_copy_allocate_array(FF.shift, FF.size*FF.size); - device_FF.FFType = CUDA_copy_allocate_array(FF.FFType, FF.size*FF.size); - device_FF.noCharges = FF.noCharges; - device_FF.size = FF.size; - device_FF.VDWRealBias = FF.VDWRealBias; - //Formulate Component statistics on the host - //ForceFieldParser(FF, PseudoAtom); - //PseudoAtomParser(FF, PseudoAtom); + size_t FF_size = Vars.FF.size; + Vars.device_FF.epsilon = CUDA_copy_allocate_array(Vars.FF.epsilon, FF_size*FF_size); + Vars.device_FF.sigma = CUDA_copy_allocate_array(Vars.FF.sigma, FF_size*FF_size); + Vars.device_FF.z = CUDA_copy_allocate_array(Vars.FF.z, FF_size*FF_size); + Vars.device_FF.shift = CUDA_copy_allocate_array(Vars.FF.shift, FF_size*FF_size); + Vars.device_FF.FFType = CUDA_copy_allocate_array(Vars.FF.FFType, FF_size*FF_size); + Vars.device_FF.noCharges = Vars.FF.noCharges; + Vars.device_FF.size = FF_size; + Vars.device_FF.VDWRealBias = Vars.FF.VDWRealBias; } inline void InitializeMaxTranslationRotation(Components& SystemComponents) @@ -185,61 +164,66 @@ inline void Prepare_Widom(WidomStruct& Widom, Boxsize Box, Simulations& Sims, Co size_t MaxResultsize = MaxTrialsize * SystemComponents.NComponents.x * MaxAllocatesize * 5; //For Volume move, it really needs a lot of blocks// - printf("----------------- MEMORY ALLOCAION STATUS -----------------\n"); + fprintf(SystemComponents.OUTPUT, "----------------- MEMORY ALLOCAION STATUS -----------------\n"); //Compare Allocate sizes// - printf("System allocate_sizes are: %zu, %zu\n", System[0].Allocate_size, System[1].Allocate_size); - printf("Component allocate_sizes are: %zu, %zu\n", SystemComponents.Allocate_size[0], SystemComponents.Allocate_size[1]); + fprintf(SystemComponents.OUTPUT, "System allocate_sizes are: %zu, %zu\n", System[0].Allocate_size, System[1].Allocate_size); + fprintf(SystemComponents.OUTPUT, "Component allocate_sizes are: %zu, %zu\n", SystemComponents.Allocate_size[0], SystemComponents.Allocate_size[1]); SystemComponents.flag = (bool*)malloc(MaxTrialsize * sizeof(bool)); cudaMallocHost(&Sims.device_flag, MaxTrialsize * sizeof(bool)); + + size_t vdw_real_size = (MaxResultsize/DEFAULTTHREAD + 1); + size_t blocksum_size = vdw_real_size; + size_t fourier_size = SystemComponents.EikAllocateSize; + if(fourier_size > vdw_real_size) blocksum_size = fourier_size; - cudaMallocHost(&Sims.Blocksum, (MaxResultsize/DEFAULTTHREAD + 1)*sizeof(double)); + cudaMallocHost(&Sims.Blocksum, blocksum_size*sizeof(double)); cudaMallocManaged(&Sims.ExcludeList, 10 * sizeof(int2)); for(size_t i = 0; i < 10; i++) Sims.ExcludeList[i] = {-1, -1}; //Initialize with negative # so that nothing is ignored// //cudaMalloc(&Sims.Blocksum, (MaxResultsize/DEFAULTTHREAD + 1)*sizeof(double)); - printf("Allocated Blocksum size: %zu\n", (MaxResultsize/DEFAULTTHREAD + 1)); + fprintf(SystemComponents.OUTPUT, "Allocated Blocksum size: %zu, vdw_real size: %zu, fourier_size: %zu\n", blocksum_size, vdw_real_size, fourier_size); //cudaMalloc(&Sims.Blocksum, (MaxResultsize/DEFAULTTHREAD + 1)*sizeof(double)); - Sims.Nblocks = MaxResultsize/DEFAULTTHREAD + 1; - - printf("Allocated %zu doubles for Blocksums\n", MaxResultsize/DEFAULTTHREAD + 1); + Sims.Nblocks = blocksum_size; for(size_t i = 0; i < SystemComponents.NComponents.x; i++) { double3 MaxTranslation = {Box.Cell[0]*0.1, Box.Cell[4]*0.1, Box.Cell[8]*0.1}; + //double3 MaxTranslation = {1.0, 1.0, 1.0}; double3 MaxRotation = {30.0/(180/3.1415), 30.0/(180/3.1415), 30.0/(180/3.1415)}; SystemComponents.MaxTranslation[i] =MaxTranslation; SystemComponents.MaxRotation[i] =MaxRotation; SystemComponents.MaxSpecialRotation[i]=MaxRotation; } Sims.start_position = 0; - //Sims.Nblocks = 0; - Sims.TotalAtoms = 0; - Sims.AcceptedFlag = false; Widom.WidomFirstBeadAllocatesize = MaxResultsize/DEFAULTTHREAD; - printf("------------------------------------------------------------\n"); + fprintf(SystemComponents.OUTPUT, "------------------------------------------------------------\n"); } -inline void Allocate_Copy_Ewald_Vector(Boxsize& device_Box, Components SystemComponents) +inline void Allocate_Copy_Ewald_Vector(Boxsize& device_Box, Components& SystemComponents) { - printf("****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ******\n"); + fprintf(SystemComponents.OUTPUT, "****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ******\n"); //Zhao's note: This only works if the box size is not changed, eik_xy might not be useful if box size is not changed// size_t eikx_size = SystemComponents.eik_x.size() * 2; size_t eiky_size = SystemComponents.eik_y.size() * 2; //added times 2 for box volume move// size_t eikz_size = SystemComponents.eik_z.size() * 2; - printf("Allocated %zu %zu %zu space for eikxyz\n", eikx_size, eiky_size, eikz_size); + fprintf(SystemComponents.OUTPUT, "Allocated %zu %zu %zu space for eikxyz\n", eikx_size, eiky_size, eikz_size); //size_t eikxy_size = SystemComponents.eik_xy.size(); - size_t AdsorbateEiksize = SystemComponents.AdsorbateEik.size() * 2; //added times 2 for box volume move// + size_t AdsorbateEiksize = SystemComponents.AdsorbateEik.size() * SystemComponents.StructureFactor_Multiplier; //added X times for box volume move// + SystemComponents.EikAllocateSize = AdsorbateEiksize; + SystemComponents.tempEikAllocateSize = AdsorbateEiksize; + cudaMalloc(&device_Box.eik_x, eikx_size * sizeof(Complex)); cudaMalloc(&device_Box.eik_y, eiky_size * sizeof(Complex)); cudaMalloc(&device_Box.eik_z, eikz_size * sizeof(Complex)); //cudaMalloc(&device_Box.eik_xy, eikxy_size * sizeof(Complex)); - cudaMalloc(&device_Box.AdsorbateEik, AdsorbateEiksize * sizeof(Complex)); - cudaMalloc(&device_Box.tempEik, AdsorbateEiksize * sizeof(Complex)); - cudaMalloc(&device_Box.FrameworkEik, AdsorbateEiksize * sizeof(Complex)); + cudaMalloc(&device_Box.AdsorbateEik, AdsorbateEiksize * sizeof(Complex)); + cudaMalloc(&device_Box.tempEik, AdsorbateEiksize * sizeof(Complex)); + cudaMalloc(&device_Box.tempFrameworkEik, AdsorbateEiksize * sizeof(Complex)); + cudaMalloc(&device_Box.FrameworkEik, AdsorbateEiksize * sizeof(Complex)); Complex AdsorbateEik[AdsorbateEiksize]; //Temporary Complex struct on the host// Complex FrameworkEik[AdsorbateEiksize]; @@ -259,11 +243,11 @@ inline void Allocate_Copy_Ewald_Vector(Boxsize& device_Box, Components SystemCom AdsorbateEik[i].real = 0.0; AdsorbateEik[i].imag = 0.0; FrameworkEik[i].real = 0.0; FrameworkEik[i].imag = 0.0; } - if(i < 10) printf("Wave Vector %zu is %.5f %.5f\n", i, AdsorbateEik[i].real, AdsorbateEik[i].imag); + if(i < 10) fprintf(SystemComponents.OUTPUT, "Wave Vector %zu is %.5f %.5f\n", i, AdsorbateEik[i].real, AdsorbateEik[i].imag); } cudaMemcpy(device_Box.AdsorbateEik, AdsorbateEik, AdsorbateEiksize * sizeof(Complex), cudaMemcpyHostToDevice); checkCUDAError("error copying Complex"); cudaMemcpy(device_Box.FrameworkEik, FrameworkEik, AdsorbateEiksize * sizeof(Complex), cudaMemcpyHostToDevice); checkCUDAError("error copying Complex"); - printf("****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ******\n"); + fprintf(SystemComponents.OUTPUT, "****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ******\n"); } inline void Check_Simulation_Energy(Boxsize& Box, Atoms* System, ForceField FF, ForceField device_FF, Components& SystemComponents, int SIMULATIONSTAGE, size_t Numsim, Simulations& Sim, bool UseGPU) @@ -278,7 +262,7 @@ inline void Check_Simulation_Energy(Boxsize& Box, Atoms* System, ForceField FF, case FINAL: { STAGE = "FINAL"; break;} } - printf("======================== CALCULATING %s STAGE ENERGY ========================\n", STAGE.c_str()); + fprintf(SystemComponents.OUTPUT, "======================== CALCULATING %s STAGE ENERGY ========================\n", STAGE.c_str()); MoveEnergy ENERGY; Atoms device_System[SystemComponents.NComponents.x]; @@ -304,7 +288,7 @@ inline void Check_Simulation_Energy(Boxsize& Box, Atoms* System, ForceField FF, CPU_GPU_EwaldTotalEnergy(Box, Sim.Box, System, Sim.d_a, FF, device_FF, SystemComponents, ENERGY); ENERGY.GGEwaldE -= SystemComponents.FrameworkEwald; double EwEnd = omp_get_wtime(); - printf("Ewald Summation (total energy) on the CPU took %.5f secs\n", EwEnd - EwStart); + fprintf(SystemComponents.OUTPUT, "Ewald Summation (total energy) on the CPU took %.5f secs\n", EwEnd - EwStart); //Zhao's note: if it is in the initial stage, calculate the intra and self exclusion energy for ewald summation// if(SIMULATIONSTAGE == INITIAL) Calculate_Exclusion_Energy_Rigid(Box, System, FF, SystemComponents); @@ -340,7 +324,7 @@ inline void Check_Simulation_Energy(Boxsize& Box, Atoms* System, ForceField FF, GPU_Energy += Total_VDW_Coulomb_Energy(Sim, SystemComponents, device_FF, UseOffset); cudaDeviceSynchronize(); double end = omp_get_wtime(); - printf("VDW + Real on the GPU took %.5f secs\n", end - start); + fprintf(SystemComponents.OUTPUT, "VDW + Real on the GPU took %.5f secs\n", end - start); /* //SINGLE-THREAD GPU VDW + Real, use just for debugging!!!// @@ -359,17 +343,34 @@ inline void Check_Simulation_Energy(Boxsize& Box, Atoms* System, ForceField FF, GPU_Energy += Ewald_TotalEnergy(Sim, SystemComponents, UseOffset); end = omp_get_wtime(); double GPUEwaldTime = end - start; - printf("Ewald Summation (total energy) on the GPU took %.5f secs\n", GPUEwaldTime); + fprintf(SystemComponents.OUTPUT, "Ewald Summation (total energy) on the GPU took %.5f secs\n", GPUEwaldTime); } GPU_Energy.TailE = TotalTailCorrection(SystemComponents, FF.size, Sim.Box.Volume); if(SystemComponents.UseDNNforHostGuest) GPU_Energy.DNN_E = ENERGY.DNN_E; if(SystemComponents.UseDNNforHostGuest) double GPU_Correction = GPU_Energy.DNN_Correction(); - printf("Total GPU Energy: \n"); GPU_Energy.print(); + fprintf(SystemComponents.OUTPUT, "Total GPU Energy: \n"); GPU_Energy.print(); if(SIMULATIONSTAGE == FINAL) SystemComponents.GPU_Energy = GPU_Energy; } - printf("====================== DONE CALCULATING %s STAGE ENERGY ======================\n", STAGE.c_str()); + fprintf(SystemComponents.OUTPUT, "====================== DONE CALCULATING %s STAGE ENERGY ======================\n", STAGE.c_str()); +} + +MoveEnergy check_energy_wrapper(Variables& Var, size_t i) //i = simulation_index +{ + // CALCULATE THE FINAL ENERGY (VDW + Real) // + int PHASE = FINAL; + + //for(size_t i = 0; i < NumberOfSimulations; i++) + //{ + fprintf(Var.SystemComponents[i].OUTPUT, "======================================\n"); + fprintf(Var.SystemComponents[i].OUTPUT, "CHECKING FINAL ENERGY FOR SYSTEM [%zu]\n", i); + fprintf(Var.SystemComponents[i].OUTPUT, "======================================\n"); + bool UseGPU = true; + Check_Simulation_Energy(Var.Box[i], Var.SystemComponents[i].HostSystem, Var.FF, Var.device_FF, Var.SystemComponents[i], PHASE, i, Var.Sims[i], UseGPU); + fprintf(Var.SystemComponents[i].OUTPUT, "======================================\n"); + //} + return Var.SystemComponents[i].GPU_Energy; } inline void Copy_AtomData_from_Device(Atoms* System, Atoms* Host_System, Atoms* d_a, Components& SystemComponents) @@ -421,37 +422,37 @@ inline void PRINT_ENERGY_AT_STAGE(Components& SystemComponents, int stage, Units case AVERAGE: {stage_name = "PRODUCTION PHASE AVERAGE ENERGY"; E = SystemComponents.AverageEnergy;break;} case AVERAGE_ERR: {stage_name = "PRODUCTION PHASE AVERAGE ENERGY ERRORBAR"; E = SystemComponents.AverageEnergy_Errorbar; break;} } - printf(" *** %s *** \n", stage_name.c_str()); - printf("========================================================================\n"); - printf("VDW [Host-Host]: %.5f (%.5f [K])\n", E.HHVDW, E.HHVDW * Constants.energy_to_kelvin); - printf("VDW [Host-Guest]: %.5f (%.5f [K])\n", E.HGVDW, E.HGVDW * Constants.energy_to_kelvin); - printf("VDW [Guest-Guest]: %.5f (%.5f [K])\n", E.GGVDW, E.GGVDW * Constants.energy_to_kelvin); - printf("Real Coulomb [Host-Host]: %.5f (%.5f [K])\n", E.HHReal, E.HHReal * Constants.energy_to_kelvin); - printf("Real Coulomb [Host-Guest]: %.5f (%.5f [K])\n", E.HGReal, E.HGReal * Constants.energy_to_kelvin); - printf("Real Coulomb [Guest-Guest]: %.5f (%.5f [K])\n", E.GGReal, E.GGReal * Constants.energy_to_kelvin); - printf("Ewald [Host-Host]: %.5f (%.5f [K])\n", E.HHEwaldE, E.HHEwaldE * Constants.energy_to_kelvin); - printf("Ewald [Host-Guest]: %.5f (%.5f [K])\n", E.HGEwaldE, E.HGEwaldE * Constants.energy_to_kelvin); - printf("Ewald [Guest-Guest]: %.5f (%.5f [K])\n", E.GGEwaldE, E.GGEwaldE * Constants.energy_to_kelvin); - printf("DNN Energy: %.5f (%.5f [K])\n", E.DNN_E, E.DNN_E * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, " *** %s *** \n", stage_name.c_str()); + fprintf(SystemComponents.OUTPUT, "========================================================================\n"); + fprintf(SystemComponents.OUTPUT, "VDW [Host-Host]: %.5f (%.5f [K])\n", E.HHVDW, E.HHVDW * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "VDW [Host-Guest]: %.5f (%.5f [K])\n", E.HGVDW, E.HGVDW * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "VDW [Guest-Guest]: %.5f (%.5f [K])\n", E.GGVDW, E.GGVDW * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "Real Coulomb [Host-Host]: %.5f (%.5f [K])\n", E.HHReal, E.HHReal * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "Real Coulomb [Host-Guest]: %.5f (%.5f [K])\n", E.HGReal, E.HGReal * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "Real Coulomb [Guest-Guest]: %.5f (%.5f [K])\n", E.GGReal, E.GGReal * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "Ewald [Host-Host]: %.5f (%.5f [K])\n", E.HHEwaldE, E.HHEwaldE * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "Ewald [Host-Guest]: %.5f (%.5f [K])\n", E.HGEwaldE, E.HGEwaldE * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "Ewald [Guest-Guest]: %.5f (%.5f [K])\n", E.GGEwaldE, E.GGEwaldE * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "DNN Energy: %.5f (%.5f [K])\n", E.DNN_E, E.DNN_E * Constants.energy_to_kelvin); if(SystemComponents.UseDNNforHostGuest) { - printf(" --> Stored Classical Host-Guest Interactions: \n"); - printf(" VDW: %.5f (%.5f [K])\n", E.storedHGVDW, E.storedHGVDW * Constants.energy_to_kelvin); - printf(" Real Coulomb: %.5f (%.5f [K])\n", E.storedHGReal, E.storedHGReal * Constants.energy_to_kelvin); - printf(" Ewald: %.5f (%.5f [K])\n", E.storedHGEwaldE, E.storedHGEwaldE * Constants.energy_to_kelvin); - printf(" Total: %.5f (%.5f [K])\n", E.storedHGVDW + E.storedHGReal + E.storedHGEwaldE, (E.storedHGVDW + E.storedHGReal + E.storedHGEwaldE) * Constants.energy_to_kelvin); - printf(" --> DNN - Classical: %.5f (%.5f [K])\n", E.DNN_E - (E.storedHGVDW + E.storedHGReal + E.storedHGEwaldE), (E.DNN_E - (E.storedHGVDW + E.storedHGReal + E.storedHGEwaldE)) * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, " --> Stored Classical Host-Guest Interactions: \n"); + fprintf(SystemComponents.OUTPUT, " VDW: %.5f (%.5f [K])\n", E.storedHGVDW, E.storedHGVDW * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, " Real Coulomb: %.5f (%.5f [K])\n", E.storedHGReal, E.storedHGReal * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, " Ewald: %.5f (%.5f [K])\n", E.storedHGEwaldE, E.storedHGEwaldE * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, " Total: %.5f (%.5f [K])\n", E.storedHGVDW + E.storedHGReal + E.storedHGEwaldE, (E.storedHGVDW + E.storedHGReal + E.storedHGEwaldE) * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, " --> DNN - Classical: %.5f (%.5f [K])\n", E.DNN_E - (E.storedHGVDW + E.storedHGReal + E.storedHGEwaldE), (E.DNN_E - (E.storedHGVDW + E.storedHGReal + E.storedHGEwaldE)) * Constants.energy_to_kelvin); } - printf("Tail Correction Energy: %.5f (%.5f [K])\n", E.TailE, E.TailE * Constants.energy_to_kelvin); - printf("Total Energy: %.5f (%.5f [K])\n", E.total(), E.total() * Constants.energy_to_kelvin); - printf("========================================================================\n"); + fprintf(SystemComponents.OUTPUT, "Tail Correction Energy: %.5f (%.5f [K])\n", E.TailE, E.TailE * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "Total Energy: %.5f (%.5f [K])\n", E.total(), E.total() * Constants.energy_to_kelvin); + fprintf(SystemComponents.OUTPUT, "========================================================================\n"); } inline void ENERGY_SUMMARY(std::vector& SystemComponents, Units& Constants) { size_t NumberOfSimulations = SystemComponents.size(); for(size_t i = 0; i < NumberOfSimulations; i++) { - printf("======================== ENERGY SUMMARY (Simulation %zu) =========================\n", i); + fprintf(SystemComponents[i].OUTPUT, "======================== ENERGY SUMMARY (Simulation %zu) =========================\n", i); PRINT_ENERGY_AT_STAGE(SystemComponents[i], INITIAL, Constants); PRINT_ENERGY_AT_STAGE(SystemComponents[i], CREATEMOL, Constants); PRINT_ENERGY_AT_STAGE(SystemComponents[i], CREATEMOL_DELTA, Constants); @@ -461,14 +462,14 @@ inline void ENERGY_SUMMARY(std::vector& SystemComponents, Units& Con PRINT_ENERGY_AT_STAGE(SystemComponents[i], DELTA_CHECK, Constants); PRINT_ENERGY_AT_STAGE(SystemComponents[i], DRIFT, Constants); PRINT_ENERGY_AT_STAGE(SystemComponents[i], GPU_DRIFT, Constants); - printf("================================================================================\n"); - printf("======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation %zu) =========================\n", i); + fprintf(SystemComponents[i].OUTPUT, "================================================================================\n"); + fprintf(SystemComponents[i].OUTPUT, "======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation %zu) =========================\n", i); PRINT_ENERGY_AT_STAGE(SystemComponents[i], AVERAGE, Constants); PRINT_ENERGY_AT_STAGE(SystemComponents[i], AVERAGE_ERR, Constants); - printf("================================================================================\n"); + fprintf(SystemComponents[i].OUTPUT, "================================================================================\n"); - printf("DNN Rejection Summary:\nTranslation+Rotation: %zu\nReinsertion: %zu\nInsertion: %zu\nDeletion: %zu\nSingleSwap: %zu\n", SystemComponents[i].TranslationRotationDNNReject, SystemComponents[i].ReinsertionDNNReject, SystemComponents[i].InsertionDNNReject, SystemComponents[i].DeletionDNNReject, SystemComponents[i].SingleSwapDNNReject); - printf("DNN Drift Summary:\nTranslation+Rotation: %.5f\nReinsertion: %.5f\nInsertion: %.5f\nDeletion: %.5f\nSingleSwap: %.5f\n", SystemComponents[i].SingleMoveDNNDrift, SystemComponents[i].ReinsertionDNNDrift, SystemComponents[i].InsertionDNNDrift, SystemComponents[i].DeletionDNNDrift, SystemComponents[i].SingleSwapDNNDrift); + fprintf(SystemComponents[i].OUTPUT, "DNN Rejection Summary:\nTranslation+Rotation: %zu\nReinsertion: %zu\nInsertion: %zu\nDeletion: %zu\nSingleSwap: %zu\n", SystemComponents[i].TranslationRotationDNNReject, SystemComponents[i].ReinsertionDNNReject, SystemComponents[i].InsertionDNNReject, SystemComponents[i].DeletionDNNReject, SystemComponents[i].SingleSwapDNNReject); + fprintf(SystemComponents[i].OUTPUT, "DNN Drift Summary:\nTranslation+Rotation: %.5f\nReinsertion: %.5f\nInsertion: %.5f\nDeletion: %.5f\nSingleSwap: %.5f\n", SystemComponents[i].SingleMoveDNNDrift, SystemComponents[i].ReinsertionDNNDrift, SystemComponents[i].InsertionDNNDrift, SystemComponents[i].DeletionDNNDrift, SystemComponents[i].SingleSwapDNNDrift); } } @@ -550,27 +551,27 @@ static inline void Write_TMMC(size_t Cycle, Components SystemComponents, size_t textTMMCFile.close(); } -inline void GenerateSummaryAtEnd(int Cycle, std::vector& SystemComponents, Simulations*& Sims, ForceField& FF, std::vector& Box, PseudoAtomDefinitions& PseudoAtom) +inline void GenerateSummaryAtEnd(int Cycle, std::vector& SystemComponents, Simulations*& Sims, ForceField& FF, std::vector& Box) { size_t NumberOfSimulations = SystemComponents.size(); for(size_t i = 0; i < NumberOfSimulations; i++) { - printf("System %zu\n", i); + fprintf(SystemComponents[i].OUTPUT, "Summary for simulation %zu\n", i); Atoms device_System[SystemComponents[i].NComponents.x]; Copy_AtomData_from_Device(device_System, SystemComponents[i].HostSystem, Sims[i].d_a, SystemComponents[i]); Write_Lambda(Cycle, SystemComponents[i], i); Write_TMMC(Cycle, SystemComponents[i], i); //Print Number of Pseudo Atoms// - for(size_t j = 0; j < SystemComponents[i].NumberOfPseudoAtoms.size(); j++) printf("PseudoAtom Type: %s[%zu], #: %zu\n", PseudoAtom.Name[j].c_str(), j, SystemComponents[i].NumberOfPseudoAtoms[j]); + for(size_t j = 0; j < SystemComponents[i].NumberOfPseudoAtoms.size(); j++) fprintf(SystemComponents[i].OUTPUT, "PseudoAtom Type: %s[%zu], #: %zu\n", SystemComponents[i].PseudoAtoms.Name[j].c_str(), j, SystemComponents[i].NumberOfPseudoAtoms[j]); } } inline void prepare_MixtureStats(Components& SystemComponents) { double tot = 0.0; - printf("================= MOL FRACTIONS =================\n"); + fprintf(SystemComponents.OUTPUT, "================= MOL FRACTIONS =================\n"); for(size_t j = 0; j < SystemComponents.NComponents.x; j++) { SystemComponents.Moves[j].IdentitySwap_Total_TO.resize(SystemComponents.NComponents.x, 0); @@ -581,7 +582,7 @@ inline void prepare_MixtureStats(Components& SystemComponents) for(size_t j = 1; j < SystemComponents.NComponents.x; j++) { SystemComponents.MolFraction[j] /= tot; - printf("Component [%zu] (%s), Mol Fraction: %.5f\n", j, SystemComponents.MoleculeName[j].c_str(), SystemComponents.MolFraction[j]); + fprintf(SystemComponents.OUTPUT,"Component [%zu] (%s), Mol Fraction: %.5f\n", j, SystemComponents.MoleculeName[j].c_str(), SystemComponents.MolFraction[j]); } - printf("=================================================\n"); + fprintf(SystemComponents.OUTPUT, "=================================================\n"); } diff --git a/src_clean/main.cpp b/src_clean/main.cpp index 929b442..bc81839 100644 --- a/src_clean/main.cpp +++ b/src_clean/main.cpp @@ -17,10 +17,16 @@ #include "fxn_main.h" #include -// // // // // // // // // // #include +// // // // // // // // // // // // // // #include void printMemoryUsage() { + std::cout << "" << "\n"; + std::cout << "==========================="<< std::endl; + std::cout << "== END OF PROGRAM! =="<< std::endl; + std::cout << "== PRINTING MEMORY USAGE =="<< std::endl; + std::cout << "==========================="<< std::endl; + std::ifstream file("/proc/self/statm"); if (file.is_open()) { @@ -48,18 +54,21 @@ void printMemoryUsage() file.close(); } -int main(void) +int main(void) //normal cpp +//Variables main(void) //for pybind { //Zhao's note: Before everything starts, see if all the lines in Input file can be found in read_data.cpp// //An easy way to check if the input file is up-to-date// //https://stackoverflow.com/questions/143174/how-do-i-get-the-directory-that-a-program-is-running-from + //This breaks when the code is generated to a library, so comment for now..// char result[ 256 ]; ssize_t count = readlink( "/proc/self/exe", result, 256 ); std::string exepath = std::string( result, (count > 0) ? count : 0 ); std::cout << exepath; - Check_Inputs_In_read_data_cpp(exepath); - - size_t Allocate_space_Adsorbate = 0; //Variable for recording allocate_space on the device for adsorbates // + //Check_Inputs_In_read_data_cpp(exepath); + + //Variable for all important structs// + Variables Vars; bool RunOneByOne = false; bool RunTogether = true; @@ -79,32 +88,32 @@ int main(void) // DECLARE BASIC VARIABLES, READ FORCEFIELD and FRAMEWORK // //////////////////////////////////////////////////////////// - int3 NComponents; NComponents.y = 1; //Assuming 1 framework species + int3& NComponents = Vars.TempComponents.NComponents; + NComponents.y = 1; //Assuming 1 framework species - //std::vector HostSystem(NumberOfSimulations); - std::vector Box(NumberOfSimulations); //(Boxsize*) malloc(NumberOfSimulations * sizeof(Boxsize)); //Boxsize device_Box; - PseudoAtomDefinitions PseudoAtom; - ForceField FF; ForceField device_FF; + Vars.Box.resize(NumberOfSimulations); // read in force field and pseudo atom - double EwaldPrecision = 1e-6; - read_FFParams_from_input(FF, EwaldPrecision); - ForceFieldParser(FF, PseudoAtom); - PseudoAtomParser(FF, PseudoAtom); - - // FORMULATE WIDOM VARIABLE, and STATISTICS FOR EVERY MOVE // - WidomStruct Widom; - int NumberOfInitializationCycles; - int NumberOfEquilibrationCycles; - int NumberOfProductionCycles; - int RANDOMSEED; + ////////////////////////////////////// + //Process Forcefield and PseudoAtoms// + ////////////////////////////////////// + read_FFParams_from_input(Vars.Input); - bool SameFrameworkEverySimulation = true; //Use the same framework (box) setup for every simulation?// + ForceFieldParser(Vars.Input, Vars.PseudoAtoms); + ForceField_Processing(Vars.Input); + OverWrite_Mixing_Rule(Vars.Input); + OverWriteTailCorrection(Vars.Input); + Copy_InputLoader_Data(Vars); + Copy_ForceField_to_GPU(Vars); + + PseudoAtomParser(Vars.PseudoAtoms); + PseudoAtomProcessing(Vars); - double PRESSURE = 0.0; double TEMPERATURE = 0.0; + + bool SameFrameworkEverySimulation = true; //Use the same framework (box) setup for every simulation?// printf("------------------GENERAL SIMULATION SETUP-------------\n"); - read_simulation_input(&Widom.UseGPUReduction, &Widom.Useflag, &FF.noCharges, &NumberOfInitializationCycles, &NumberOfEquilibrationCycles, &NumberOfProductionCycles, &Widom.NumberWidomTrials, &Widom.NumberWidomTrialsOrientations, &PRESSURE, &TEMPERATURE, &Allocate_space_Adsorbate, &ReadRestart, &RANDOMSEED, &SameFrameworkEverySimulation, NComponents); + read_simulation_input(Vars, &ReadRestart, &SameFrameworkEverySimulation); printf("Finished Checking Number of Components, There are %d framework, %d Adsorbates, %d total Components\n", NComponents.y, NComponents.z, NComponents.x); @@ -126,30 +135,20 @@ int main(void) // UNIFIED MEMORY FOR DIFFERENT SIMULATIONS // - Simulations *Sims; cudaMallocManaged(&Sims, NumberOfSimulations*sizeof(Simulations)); - Gibbs GibbsStatistics; - bool SetMaxStep = false; - size_t MaxStepPerCycle = 1; - read_Gibbs_and_Cycle_Stats(GibbsStatistics, SetMaxStep, MaxStepPerCycle); + //Simulations *Sims; + cudaMallocManaged(&Vars.Sims, NumberOfSimulations*sizeof(Simulations)); + read_Gibbs_and_Cycle_Stats(Vars, Vars.SetMaxStep, Vars.MaxStepPerCycle); printf("-------------------------------------------------------\n"); // PREPARE VALUES FOR THE FORCEFIELD STRUCT // //file in fxn_main.h// - OverWrite_Mixing_Rule(FF, PseudoAtom); - Prepare_ForceField(FF, device_FF, PseudoAtom); - - //////////////////////// - // SETUP RANDOM SEEDS // - //////////////////////// - RandomNumber Random; - std::srand(RANDOMSEED); - Setup_RandomNumber(Random, 333334); - - //Physical constants for the simulation// - Units Constants; + + ////////////////////////// + // SETUP RANDOM NUMBERS // + ////////////////////////// + Vars.Random.Setup(333334); + //if true, then we can simulate the same framework at different T/P// //If false, then we can do Gibbs (where a box is empty)// - std::vector SystemComponents; - std::vector WidomArray; bool samePressure = true; bool sameTemperature = true; @@ -159,82 +158,76 @@ int main(void) for(size_t a = 0; a < NumberOfSimulations; a++) { - //Zhao's note: Hard-coded flag, put it in read_data.cpp later// - Box[a].ExcludeHostGuestEwald = true; - if(samePressure) Box[a].Pressure = PRESSURE; - //if(sameTemperature) + //if(sameTemperature) if(!samePressure || !sameTemperature) throw std::runtime_error("Currently not allowing the different Pressure/Temperature!"); printf("==========================================\n"); printf("====== Preparing Simulation box %zu ======\n", a); printf("==========================================\n"); //Allocate data on the host for each simulation// - Components TempComponents; //Temporary component variable// - TempComponents.HostSystem = (Atoms*) malloc(NComponents.x * sizeof(Atoms)); - TempComponents.ReadRestart = ReadRestart; - TempComponents.Temperature = TEMPERATURE; - TempComponents.PseudoAtoms = PseudoAtom; - TempComponents.FF = FF; - - //Int3 for the number of components, consider replace NComponents.x with this int3 variable// - TempComponents.NComponents = NComponents; + Vars.TempComponents.HostSystem = (Atoms*) malloc(NComponents.x * sizeof(Atoms)); + Vars.TempComponents.ReadRestart = ReadRestart; + Vars.TempComponents.PseudoAtoms = Vars.PseudoAtoms; + Vars.TempComponents.FF = Vars.FF; + + //Zhao's note: allocate more space (multiply by the initial structure vector size)// + Vars.TempComponents.StructureFactor_Multiplier = Vars.StructureFactor_Multiplier; + ///////////////////////////////////// // Read and process framework data // ///////////////////////////////////// if(!SameFrameworkEverySimulation || a == 0) { - TempComponents.NumberOfPseudoAtoms.resize(PseudoAtom.Name.size()); - std::fill(TempComponents.NumberOfPseudoAtoms.begin(), TempComponents.NumberOfPseudoAtoms.end(), 0); - OverWriteTailCorrection(TempComponents, FF, PseudoAtom); + Vars.TempComponents.NumberOfPseudoAtoms.resize(Vars.TempComponents.PseudoAtoms.Name.size()); + std::fill(Vars.TempComponents.NumberOfPseudoAtoms.begin(), Vars.TempComponents.NumberOfPseudoAtoms.end(), 0); if(a > 0 && !SameFrameworkEverySimulation) printf("Processing %zu, new framework\n", a); //Read framework data from cif/poscar file// - ReadFramework(Box[a], PseudoAtom, a, TempComponents); - read_Ewald_Parameters_from_input(sqrt(FF.CutOffCoul), Box[a], EwaldPrecision); - Update_Components_for_framework(TempComponents); + ReadFramework(Vars.Box[a], Vars.TempComponents.PseudoAtoms, a, Vars.TempComponents); + read_Ewald_Parameters_from_input(sqrt(Vars.FF.CutOffCoul), Vars.Box[a], Vars.Input.EwaldPrecision); + Update_Components_for_framework(Vars.TempComponents); } - read_movies_stats_print(TempComponents); + read_movies_stats_print(Vars.TempComponents, a); ///////////////////////////////////// // Read and process adsorbate data // ///////////////////////////////////// //Zhao's note: different systems will share the SAME components (for adsorbate), only read it once// - TempComponents.UseDNNforHostGuest = Comp_for_DNN_Model[a].UseDNNforHostGuest; - TempComponents.UseAllegro = Comp_for_DNN_Model[a].UseAllegro; - TempComponents.UseLCLin = Comp_for_DNN_Model[a].UseLCLin; - TempComponents.DNNEnergyConversion= Comp_for_DNN_Model[a].DNNEnergyConversion; - if(TempComponents.UseDNNforHostGuest) - if(static_cast(TempComponents.UseLCLin) + static_cast(TempComponents.UseAllegro)/* + static_cast(TempComponents.UseDylan)*/ > 1) + Vars.TempComponents.UseDNNforHostGuest = Comp_for_DNN_Model[a].UseDNNforHostGuest; + Vars.TempComponents.UseAllegro = Comp_for_DNN_Model[a].UseAllegro; + Vars.TempComponents.UseLCLin = Comp_for_DNN_Model[a].UseLCLin; + Vars.TempComponents.DNNEnergyConversion= Comp_for_DNN_Model[a].DNNEnergyConversion; + if(Vars.TempComponents.UseDNNforHostGuest) + if(static_cast(Vars.TempComponents.UseLCLin) + static_cast(Vars.TempComponents.UseAllegro)/* + static_cast(Vars.TempComponents.UseDylan)*/ > 1) throw std::runtime_error("Currently do not support using more than 1 ML model in gRASPA! Please just use 1 (or none)!!!"); - for(size_t comp = 0; comp < TempComponents.NComponents.x; comp++) + for(size_t comp = 0; comp < Vars.TempComponents.NComponents.x; comp++) { Move_Statistics MoveStats; //Initialize Energy Averages// double2 tempdou = {0.0, 0.0}; RosenbluthWeight tempRosen; - MoveStats.MolSQPerComponent.resize(TempComponents.NComponents.x, std::vector(TempComponents.Nblock, 0.0)); - for(size_t i = 0; i < TempComponents.Nblock; i++) + MoveStats.MolSQPerComponent.resize(Vars.TempComponents.NComponents.x, std::vector(Vars.TempComponents.Nblock, 0.0)); + for(size_t i = 0; i < Vars.TempComponents.Nblock; i++) { MoveStats.MolAverage.push_back(tempdou); MoveStats.Rosen.push_back(tempRosen); } - if(comp >= TempComponents.NComponents.y) //0: framework// + if(comp >= Vars.TempComponents.NComponents.y) //0: framework// { printf("Parsing [%zu] Component\n", comp); //skip reading the first component, which is the framework - read_component_values_from_simulation_input(TempComponents, MoveStats, comp-TempComponents.NComponents.y, TempComponents.HostSystem[comp], PseudoAtom, Allocate_space_Adsorbate); + read_component_values_from_simulation_input(Vars, Vars.TempComponents, MoveStats, comp-Vars.TempComponents.NComponents.y, Vars.TempComponents.HostSystem[comp], Vars.TempComponents.PseudoAtoms, Vars.Allocate_space_Adsorbate, a); } - ReadFrameworkComponentMoves(MoveStats, TempComponents, comp); - TempComponents.Moves.push_back(MoveStats); + ReadFrameworkComponentMoves(MoveStats, Vars.TempComponents, comp); + Vars.TempComponents.Moves.push_back(MoveStats); } - SystemComponents.push_back(TempComponents); - //} + Vars.SystemComponents.push_back(Vars.TempComponents); //Calculate Fugacity Coefficient// - //Note pressure in Box variable is already converted to internal units// - ComputeFugacity(SystemComponents[a], PRESSURE, SystemComponents[a].Temperature); + //Note pressure in Vars.Box variable is already converted to internal units// + ComputeFugacity(Vars.SystemComponents[a], Vars.SystemComponents[a].Pressure, Vars.SystemComponents[a].Temperature); //throw std::runtime_error("EXIT, just test Fugacity Coefficient\n"); - cudaMalloc(&Sims[a].Box.Cell, sizeof(double) * 9); cudaMalloc(&Sims[a].Box.InverseCell, sizeof(double) * 9); + cudaMalloc(&Vars.Sims[a].Box.Cell, sizeof(double) * 9); cudaMalloc(&Vars.Sims[a].Box.InverseCell, sizeof(double) * 9); /////////////////////////////////// // Read Restart file for Systems // @@ -242,88 +235,92 @@ int main(void) //Zhao's note: here think about multiple simulations where we are doing indepedent simulations, each has a fractional molecule, need to be careful// bool AlreadyHasFractionalMolecule = false; Atoms device_System[NComponents.x]; - cudaMalloc(&Sims[a].d_a, sizeof(Atoms)*NComponents.x); - InitializeMaxTranslationRotation(SystemComponents[a]); + cudaMalloc(&Vars.Sims[a].d_a, sizeof(Atoms)*NComponents.x); + InitializeMaxTranslationRotation(Vars.SystemComponents[a]); //Read initial configurations either from restart file or from lammps data file// if(RunSingleSim) { if(a == SelectedSim && ReadRestart) { - ReadRestartInputFileType(SystemComponents[a]); - if(SystemComponents[a].RestartInputFileType == RASPA_RESTART) + ReadRestartInputFileType(Vars.SystemComponents[a]); + if(Vars.SystemComponents[a].RestartInputFileType == RASPA_RESTART) { - RestartFileParser(Box[a], SystemComponents[a]); AlreadyHasFractionalMolecule = true; + RestartFileParser(Vars.Box[a], Vars.SystemComponents[a]); AlreadyHasFractionalMolecule = true; } - else if(SystemComponents[a].RestartInputFileType == LAMMPS_DATA) + else if(Vars.SystemComponents[a].RestartInputFileType == LAMMPS_DATA) { - LMPDataFileParser(Box[a], SystemComponents[a]); + LMPDataFileParser(Vars.Box[a], Vars.SystemComponents[a]); } } } //Zhao's note: move copying cell information to GPU after reading restart // PREPARE VALUES FOR THE WIDOM STRUCT, DECLARE THE RESULT POINTERS IN WIDOM // - WidomArray.push_back(Widom); - Prepare_Widom(WidomArray[a], Box[a], Sims[a], SystemComponents[a], SystemComponents[a].HostSystem); - - Setup_Box_Temperature_Pressure(Constants, SystemComponents[a], Box[a]); - Sims[a].Box.UseLAMMPSEwald = Box[a].UseLAMMPSEwald; - Sims[a].Box.Pressure = Box[a].Pressure; Sims[a].Box.Volume = Box[a].Volume; - Sims[a].Box.Cubic = Box[a].Cubic; Sims[a].Box.ReciprocalCutOff = Box[a].ReciprocalCutOff; - Sims[a].Box.Alpha = Box[a].Alpha; Sims[a].Box.Prefactor = Box[a].Prefactor; - Sims[a].Box.tol1 = Box[a].tol1; Sims[a].Box.ExcludeHostGuestEwald = Box[a].ExcludeHostGuestEwald; - - cudaMemcpy(Sims[a].Box.Cell, Box[a].Cell, 9 * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(Sims[a].Box.InverseCell, Box[a].InverseCell, 9 * sizeof(double), cudaMemcpyHostToDevice); - Sims[a].Box.kmax = Box[a].kmax; - - Copy_Atom_data_to_device((size_t) NComponents.x, device_System, SystemComponents[a].HostSystem); - Prepare_TempSystem_On_Host(SystemComponents[a].TempSystem); - cudaMemcpy(Sims[a].d_a, device_System, sizeof(Atoms)*NComponents.x, cudaMemcpyHostToDevice); + Vars.Widom.push_back(Vars.TempWidom); + Prepare_Widom(Vars.Widom[a], Vars.Box[a], Vars.Sims[a], Vars.SystemComponents[a], Vars.SystemComponents[a].HostSystem); + + Setup_Box_Temperature_Pressure(Vars.Constants, Vars.SystemComponents[a], Vars.Box[a]); + Vars.Sims[a].Box.UseLAMMPSEwald = Vars.Box[a].UseLAMMPSEwald; + Vars.Sims[a].Box.Volume = Vars.Box[a].Volume; + Vars.Sims[a].Box.Cubic = Vars.Box[a].Cubic; Vars.Sims[a].Box.ReciprocalCutOff = Vars.Box[a].ReciprocalCutOff; + Vars.Sims[a].Box.Alpha = Vars.Box[a].Alpha; Vars.Sims[a].Box.Prefactor = Vars.Box[a].Prefactor; + Vars.Sims[a].Box.tol1 = Vars.Box[a].tol1; + + cudaMemcpy(Vars.Sims[a].Box.Cell, Vars.Box[a].Cell, 9 * sizeof(double), cudaMemcpyHostToDevice); + cudaMemcpy(Vars.Sims[a].Box.InverseCell, Vars.Box[a].InverseCell, 9 * sizeof(double), cudaMemcpyHostToDevice); + Vars.Sims[a].Box.kmax = Vars.Box[a].kmax; + + Copy_Atom_data_to_device((size_t) NComponents.x, device_System, Vars.SystemComponents[a].HostSystem); + Prepare_TempSystem_On_Host(Vars.SystemComponents[a].TempSystem); + cudaMemcpy(Vars.Sims[a].d_a, device_System, sizeof(Atoms)*NComponents.x, cudaMemcpyHostToDevice); // SET UP TEMPORARY ARRAYS // - Setup_Temporary_Atoms_Structure(Sims[a].Old, SystemComponents[a].HostSystem); - Setup_Temporary_Atoms_Structure(Sims[a].New, SystemComponents[a].HostSystem); + Setup_Temporary_Atoms_Structure(Vars.Sims[a].Old, Vars.SystemComponents[a].HostSystem); + Setup_Temporary_Atoms_Structure(Vars.Sims[a].New, Vars.SystemComponents[a].HostSystem); - if(SystemComponents[a].UseDNNforHostGuest) + if(Vars.SystemComponents[a].UseDNNforHostGuest) { - SystemComponents[a].DNNDrift = Comp_for_DNN_Model[a].DNNDrift; - SystemComponents[a].ModelName = Comp_for_DNN_Model[a].ModelName; - SystemComponents[a].DNNEnergyConversion = Comp_for_DNN_Model[a].DNNEnergyConversion; + Vars.SystemComponents[a].DNNDrift = Comp_for_DNN_Model[a].DNNDrift; + Vars.SystemComponents[a].ModelName = Comp_for_DNN_Model[a].ModelName; + Vars.SystemComponents[a].DNNEnergyConversion = Comp_for_DNN_Model[a].DNNEnergyConversion; //Zhao's note: Hard-coded component here// //Assuming component `1` is just the 1st adsorbate species// - std::vectorConsiderThisAdsorbateAtom(SystemComponents[a].Moleculesize[1], false); - for(size_t y = 0; y < SystemComponents[a].Moleculesize[1]; y++) + std::vectorConsiderThisAdsorbateAtom(Vars.SystemComponents[a].Moleculesize[1], false); + for(size_t y = 0; y < Vars.SystemComponents[a].Moleculesize[1]; y++) { - ConsiderThisAdsorbateAtom[y] = SystemComponents[a].ConsiderThisAdsorbateAtom[y]; + ConsiderThisAdsorbateAtom[y] = Vars.SystemComponents[a].ConsiderThisAdsorbateAtom[y]; } //Declare a new, cuda managed mem (accessible on both CPU/GPU) to overwrite the original bool mem - cudaMallocManaged(&SystemComponents[a].ConsiderThisAdsorbateAtom, sizeof(bool) * SystemComponents[a].Moleculesize[1]); - for(size_t y = 0; y < SystemComponents[a].Moleculesize[1]; y++) + cudaMallocManaged(&Vars.SystemComponents[a].ConsiderThisAdsorbateAtom, sizeof(bool) * Vars.SystemComponents[a].Moleculesize[1]); + for(size_t y = 0; y < Vars.SystemComponents[a].Moleculesize[1]; y++) { - SystemComponents[a].ConsiderThisAdsorbateAtom[y] = ConsiderThisAdsorbateAtom[y]; - printf("Atom %zu, Consider? %s\n", y, SystemComponents[a].ConsiderThisAdsorbateAtom[y] ? "true" : "false"); + Vars.SystemComponents[a].ConsiderThisAdsorbateAtom[y] = ConsiderThisAdsorbateAtom[y]; + printf("Atom %zu, Consider? %s\n", y, Vars.SystemComponents[a].ConsiderThisAdsorbateAtom[y] ? "true" : "false"); } //Test reading Tensorflow model// //###PATCH_LCLIN_MAIN_PREP###// //###PATCH_ALLEGRO_MAIN_PREP###// } //Prepare detailed Identity Swap statistics if there are more than 1 component// - for(size_t i = 0; i < SystemComponents.size(); i++) - if(SystemComponents[i].NComponents.x > (SystemComponents[i].NComponents.y + 1)) //NComponent for Framework + 1 + for(size_t i = 0; i < Vars.SystemComponents.size(); i++) + if(Vars.SystemComponents[i].NComponents.x > (Vars.SystemComponents[i].NComponents.y + 1)) //NComponent for Framework + 1 { - prepare_MixtureStats(SystemComponents[i]); + prepare_MixtureStats(Vars.SystemComponents[i]); } /////////////////////////////////////////////////////////////////// // Calculate & Initialize Ewald for the Initial state of the box // /////////////////////////////////////////////////////////////////// - Check_Simulation_Energy(Box[a], SystemComponents[a].HostSystem, FF, device_FF, SystemComponents[a], INITIAL, a, Sims[a], true); + Check_Simulation_Energy(Vars.Box[a], Vars.SystemComponents[a].HostSystem, Vars.FF, Vars.device_FF, Vars.SystemComponents[a], INITIAL, a, Vars.Sims[a], true); ////////////////////////////////////////////////////////// // CREATE MOLECULES IN THE BOX BEFORE SIMULAITON STARTS // ////////////////////////////////////////////////////////// - Energy[a].running_energy = CreateMolecule_InOneBox(SystemComponents[a], Sims[a], device_FF, Random, Widom, AlreadyHasFractionalMolecule); + Energy[a].running_energy = CreateMolecule_InOneBox(Vars.SystemComponents[a], Vars.Sims[a], Vars.device_FF, Vars.Random, Vars.Widom[a], AlreadyHasFractionalMolecule); - Check_Simulation_Energy(Box[a], SystemComponents[a].HostSystem, FF, device_FF, SystemComponents[a], CREATEMOL, a, Sims[a], true); + Check_Simulation_Energy(Vars.Box[a], Vars.SystemComponents[a].HostSystem, Vars.FF, Vars.device_FF, Vars.SystemComponents[a], CREATEMOL, a, Vars.Sims[a], true); } + printf("============================================\n"); + printf("== END OF PREPARATION, SIMULATION STARTS! ==\n"); + printf("============================================\n"); + //////////////// // RUN CYCLES // //////////////// @@ -337,13 +334,13 @@ int main(void) for(size_t i = 0; i < NumberOfSimulations; i++) { if(i > 0 && RunSingleSim) continue; - printf("Running Simulation Boxes in SERIAL, currently [%zu] box; pres: %.5f, temp: %.5f\n", i, Sims[i].Box.Pressure, SystemComponents[i].Temperature); - Energy[i].running_energy += Run_Simulation_ForOneBox(NumberOfInitializationCycles, SystemComponents[i], Sims[i], device_FF, Random, WidomArray[i], Energy[i].InitialVDW, INITIALIZATION, SetMaxStep, MaxStepPerCycle, Constants); + fprintf(Vars.SystemComponents[i].OUTPUT, "Running Simulation Boxes in SERIAL, currently [%zu] box; pres: %.5f, temp: %.5f\n", i, Vars.SystemComponents[i].Pressure, Vars.SystemComponents[i].Temperature); + Vars.SimulationMode = INITIALIZATION; Energy[i].running_energy += Run_Simulation_ForOneBox(Vars, i); } } else if(RunTogether) { - Run_Simulation_MultipleBoxes(NumberOfInitializationCycles, SystemComponents, Sims, device_FF, Random, WidomArray, Energy, GibbsStatistics, INITIALIZATION, SetMaxStep, MaxStepPerCycle, Constants); + Run_Simulation_MultipleBoxes(Vars, INITIALIZATION); } ////////////////////////// // EQUILIBRATION CYCLES // @@ -353,13 +350,13 @@ int main(void) for(size_t i = 0; i < NumberOfSimulations; i++) { if(i > 0 && RunSingleSim) continue; - printf("Running Simulation Boxes in SERIAL, currently [%zu] box; pres: %.5f, temp: %.5f\n", i, Sims[i].Box.Pressure, SystemComponents[i].Temperature); - Energy[i].running_energy += Run_Simulation_ForOneBox(NumberOfEquilibrationCycles, SystemComponents[i], Sims[i], device_FF, Random, WidomArray[i], Energy[i].InitialVDW, EQUILIBRATION, SetMaxStep, MaxStepPerCycle, Constants); + fprintf(Vars.SystemComponents[i].OUTPUT, "Running Simulation Boxes in SERIAL, currently [%zu] box; pres: %.5f, temp: %.5f\n", i, Vars.SystemComponents[i].Pressure, Vars.SystemComponents[i].Temperature); + Vars.SimulationMode = EQUILIBRATION; Energy[i].running_energy += Run_Simulation_ForOneBox(Vars, i); } } else if(RunTogether) { - Run_Simulation_MultipleBoxes(NumberOfEquilibrationCycles, SystemComponents, Sims, device_FF, Random, WidomArray, Energy, GibbsStatistics, EQUILIBRATION, SetMaxStep, MaxStepPerCycle, Constants); + Run_Simulation_MultipleBoxes(Vars, EQUILIBRATION); } /////////////////////// @@ -370,51 +367,58 @@ int main(void) for(size_t i = 0; i < NumberOfSimulations; i++) { if(i > 0 && RunSingleSim) continue; - printf("Running Simulation Boxes in SERIAL, currently [%zu] box; pres: %.5f, temp: %.5f\n", i, Sims[i].Box.Pressure, SystemComponents[i].Temperature); - Energy[i].running_energy += Run_Simulation_ForOneBox(NumberOfProductionCycles, SystemComponents[i], Sims[i], device_FF, Random, WidomArray[i], Energy[i].InitialVDW, PRODUCTION, SetMaxStep, MaxStepPerCycle, Constants); + fprintf(Vars.SystemComponents[i].OUTPUT, "Running Simulation Boxes in SERIAL, currently [%zu] box; pres: %.5f, temp: %.5f\n", i, Vars.SystemComponents[i].Pressure, Vars.SystemComponents[i].Temperature); + Vars.SimulationMode = PRODUCTION; Energy[i].running_energy += Run_Simulation_ForOneBox(Vars, i); } } else if(RunTogether) { - Run_Simulation_MultipleBoxes(NumberOfProductionCycles, SystemComponents, Sims, device_FF, Random, WidomArray, Energy, GibbsStatistics, PRODUCTION, SetMaxStep, MaxStepPerCycle, Constants); + Run_Simulation_MultipleBoxes(Vars, PRODUCTION); } - + + printf("========================\n"); + printf("== END OF SIMULATION! ==\n"); + printf("========================\n"); + double end = omp_get_wtime(); /////////////////////////////////// // PRINT FINAL ENERGIES AND TIME // /////////////////////////////////// - printf("Work took %f seconds\n", end - start); - // CALCULATE THE FINAL ENERGY (VDW + Real) // + // CALCULATE THE FINAL ENERGY // for(size_t i = 0; i < NumberOfSimulations; i++) { + fprintf(Vars.SystemComponents[i].OUTPUT, "Work took %f seconds\n", end - start); if(RunSingleSim){if(i != SelectedSim) continue;} - printf("======================================\n"); - printf("CHECKING FINAL ENERGY FOR SYSTEM [%zu]\n", i); - printf("======================================\n"); - Check_Simulation_Energy(Box[i], SystemComponents[i].HostSystem, FF, device_FF, SystemComponents[i], FINAL, i, Sims[i], true); - printf("======================================\n"); + check_energy_wrapper(Vars, i); + //Report Random Number Summary and DNN statistics// + fprintf(Vars.SystemComponents[i].OUTPUT, "Random Numbers Regenerated %zu times, offset: %zu, randomsize: %zu\n", Vars.Random.Rounds, Vars.Random.offset, Vars.Random.randomsize); + + fprintf(Vars.SystemComponents[i].OUTPUT, "DNN Feature Preparation Time: %.5f, DNN Prediction Time: %.5f\n", Vars.SystemComponents[0].DNNFeatureTime, Vars.SystemComponents[0].DNNPredictTime); + fprintf(Vars.SystemComponents[i].OUTPUT, "DNN GPU Time: %.5f, ", Vars.SystemComponents[i].DNNGPUTime); + fprintf(Vars.SystemComponents[i].OUTPUT, "DNN Sort Time: %.5f, ", Vars.SystemComponents[0].DNNSortTime); + fprintf(Vars.SystemComponents[i].OUTPUT, "std::sort Time: %.5f, ", Vars.SystemComponents[0].DNNstdsortTime); + fprintf(Vars.SystemComponents[i].OUTPUT, "Featurization Time: %.5f\n", Vars.SystemComponents[0].DNNFeaturizationTime); } ///////////////////////////////////////////////////////// // Check if the Ewald Diff and running Diff make sense // ///////////////////////////////////////////////////////// - ENERGY_SUMMARY(SystemComponents, Constants); - printf("Random Numbers Regenerated %zu times, offset: %zu, randomsize: %zu\n", Random.Rounds, Random.offset, Random.randomsize); - - printf("DNN Feature Preparation Time: %.5f, DNN Prediction Time: %.5f\n", SystemComponents[0].DNNFeatureTime, SystemComponents[0].DNNPredictTime); - printf("DNN GPU Time: %.5f, DNN Sort Time: %.5f, std::sort Time: %.5f, Featurization Time: %.5f\n", SystemComponents[0].DNNGPUTime, SystemComponents[0].DNNSortTime, SystemComponents[0].DNNstdsortTime, SystemComponents[0].DNNFeaturizationTime); + ENERGY_SUMMARY(Vars.SystemComponents, Vars.Constants); - ////////////////////// - // PRINT MOVIE FILE // - ////////////////////// - GenerateSummaryAtEnd(0, SystemComponents, Sims, FF, Box, PseudoAtom); + GenerateSummaryAtEnd(0, Vars.SystemComponents, Vars.Sims, Vars.FF, Vars.Box); //Check CPU mem used// printMemoryUsage(); /* - if(SystemComponents[a].UseDNNforHostGuest) + if(Vars.SystemComponents[a].UseDNNforHostGuest) { - Free_DNN_Model(SystemComponents[0]); + Free_DNN_Model(Vars.SystemComponents[0]); } */ - return 0; + + for(size_t i = 0; i < Vars.SystemComponents.size(); i++) + if(Vars.SystemComponents[i].OUTPUT != stderr) + fclose(Vars.SystemComponents[i].OUTPUT); + + return 0; //normal cpp + //return Vars; //for pybind } diff --git a/src_clean/mc_box.h b/src_clean/mc_box.h index e5338b1..98810bb 100644 --- a/src_clean/mc_box.h +++ b/src_clean/mc_box.h @@ -1,8 +1,6 @@ #define MAX2(x,y) (((x)>(y))?(x):(y)) // the maximum of two numbers #define MAX3(x,y,z) MAX2((x),MAX2((y),(z))) -void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, ForceField FF); - __device__ void GetComponentMol(Atoms* System, size_t& Mol, size_t& comp, size_t Ncomp) { size_t total = 0; @@ -18,7 +16,7 @@ __device__ void GetComponentMol(Atoms* System, size_t& Mol, size_t& comp, size_t } } -__device__ void ScaleCopyPositions(Atoms* d_a, Boxsize Box, size_t comp, double AScale, size_t start, size_t end, double3 COM) +__device__ void ScaleCopyPositions(Atoms* d_a, Boxsize& Box, size_t comp, double AScale, size_t start, size_t end, double3 COM) { for(size_t atom = 0; atom < d_a[comp].Molsize; atom++) { @@ -39,7 +37,7 @@ __device__ void ScaleCopyPositions(Atoms* d_a, Boxsize Box, size_t comp, double d_a[comp].pos[to] = newxyz; } } -__global__ void ScalePositions(Atoms* d_a, Boxsize Box, double AScale, size_t NComponent, bool ScaleFramework, size_t TotalMol, bool noCharges, bool* flag) +__global__ void ScalePositions(Atoms* d_a, Boxsize& Box, double AScale, size_t NComponent, bool ScaleFramework, size_t TotalMol, bool noCharges, bool* flag, double newV) { //Each thread processes an adsorbate molecule// size_t i = blockIdx.x * blockDim.x + threadIdx.x; @@ -75,7 +73,8 @@ __global__ void ScalePositions(Atoms* d_a, Boxsize Box, double AScale, size_t NC { Box.Cell[j] *= AScale; Box.InverseCell[j] *= InverseScale; } - Box.Volume *= pow(AScale, 3); + Box.Volume = newV; + //printf("NewCell[0] = %.5f, scale: %.5f, Box.Volume: %.5f\n", Box.Cell[0], AScale, Box.Volume); //Update kmax and reciprocal cutoff// //Only Alpha and tol1 are needed to pass here// //see "read_Ewald_Parameters_from_input" function in read_data.cpp// @@ -127,7 +126,7 @@ __global__ void CopyScaledPositions(Atoms* d_a, size_t NComponent, bool ScaleFra } } -__global__ void Revert_Boxsize(Boxsize Box, double AScale, bool noCharges) +__global__ void Revert_Boxsize(Boxsize& Box, double AScale, bool noCharges, double OldV) { size_t i = blockIdx.x * blockDim.x + threadIdx.x; if(i == 0) @@ -137,17 +136,45 @@ __global__ void Revert_Boxsize(Boxsize Box, double AScale, bool noCharges) { Box.Cell[j] *= InverseScale; Box.InverseCell[j] *= AScale; } - Box.Volume *= pow(InverseScale, 3); + //Box.Volume *= pow(InverseScale, 3); + Box.Volume = OldV; + //printf("REVERT BACK: Cell[0] = %.5f, scale: %.5f, Box.Volume: %.5f\n", Box.Cell[0], AScale, Box.Volume); if(!noCharges) { - double Alpha = Box.Alpha; - double tol1 = Box.tol1; - //Zhao's note: See InitializeEwald function in RASPA-2.0 // - // 1.0 / Pi = 0.31830988618 // - Box.kmax.x = std::round(0.25 + Box.Cell[0] * Alpha * tol1 * 0.31830988618); - Box.kmax.y = std::round(0.25 + Box.Cell[4] * Alpha * tol1 * 0.31830988618); - Box.kmax.z = std::round(0.25 + Box.Cell[8] * Alpha * tol1 * 0.31830988618); - Box.ReciprocalCutOff = pow(1.05*static_cast(MAX3(Box.kmax.x, Box.kmax.y, Box.kmax.z)), 2); + /* + if(Box.UseLAMMPSEwald) + { + double lx = Box.Cell[0]; + double ly = Box.Cell[4]; + double lz = Box.Cell[8]; + double xy = 0.0; //Box.Cell[3]; + double xz = 0.0; //Box.Cell[6]; + double yz = 0.0; //Box.Cell[7]; + + double M_PI = 3.14159265358979323846; + double ux = 2*M_PI/lx; + double uy = 2*M_PI*(-xy)/lx/ly; + double uz = 2*M_PI*(xy*yz - ly*xz)/lx/ly/lz; + double vy = 2*M_PI/ly; + double vz = 2*M_PI*(-yz)/ly/lz; + double wz = 2*M_PI/lz; + const double kvecx = Box.kmax.x*ux; + const double kvecy = Box.kmax.x*uy + Box.kmax.y*vy; + const double kvecz = Box.kmax.x*uz + Box.kmax.y*vz + Box.kmax.z*wz; + Box.ReciprocalCutOff = MAX3(kvecx*kvecx, kvecy*kvecy, kvecz*kvecz) * 1.00001; + } + else + { + */ + double Alpha = Box.Alpha; + double tol1 = Box.tol1; + //Zhao's note: See InitializeEwald function in RASPA-2.0 // + // 1.0 / Pi = 0.31830988618 // + Box.kmax.x = std::round(0.25 + Box.Cell[0] * Alpha * tol1 * 0.31830988618); + Box.kmax.y = std::round(0.25 + Box.Cell[4] * Alpha * tol1 * 0.31830988618); + Box.kmax.z = std::round(0.25 + Box.Cell[8] * Alpha * tol1 * 0.31830988618); + Box.ReciprocalCutOff = pow(1.05*static_cast(MAX3(Box.kmax.x, Box.kmax.y, Box.kmax.z)), 2); + //} } } } @@ -167,7 +194,131 @@ static inline double Get_TotalNumberOfMolecule_In_Box(Components& SystemComponen return NMol; } -void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, ForceField FF, std::vector& Energy, Gibbs& GibbsStatistics) +void VolumeMove(Components& SystemComponents, Simulations& Sim, ForceField FF) +{ + SystemComponents.VolumeMoveAttempts += 1; + double OldV = Sim.Box.Volume; + double MaxVolumeChange = SystemComponents.VolumeMoveMaxChange; + double newV = std::exp(std::log(Sim.Box.Volume) + MaxVolumeChange * 2.0 * (Get_Uniform_Random() - 0.5)); + double Scale = std::cbrt(newV / OldV); + bool ScaleFirstComponentFramework = false; + size_t Nblock = 0; size_t Nthread = 0; size_t totMol = 0; + //Check if Allocate_size is greater than or equal to twice of the current size// + //Then scale the boxes, calculate the new energy// + + double LengthSQ = pow(std::cbrt(newV), 2); + if(LengthSQ < 4.0*FF.CutOffVDW || LengthSQ < 4.0*FF.CutOffCoul) + { + printf("Cycle: %zu, Box LengthSQ %.5f (%.5f) < Cutoff\n", SystemComponents.CURRENTCYCLE, LengthSQ, std::sqrt(LengthSQ)); + } + + MoveEnergy CurrentE; + MoveEnergy NewE; + MoveEnergy DeltaE; + + bool Overlap = false; + totMol = SystemComponents.TotalNumberOfMolecules - SystemComponents.NumberOfFrameworks; + size_t startComponent = 0; if(!ScaleFirstComponentFramework) startComponent = 1; + for(size_t comp = startComponent; comp < SystemComponents.NComponents.x; comp++) + { + size_t TotSize = SystemComponents.Moleculesize[comp] * SystemComponents.NumberOfMolecule_for_Component[comp]; + if(TotSize * 2 > SystemComponents.Allocate_size[comp]) throw std::runtime_error("Allocate More space for adsorbates on the GPU!!!"); + } + Sim.Box.Volume = newV; + Setup_threadblock(totMol, &Nblock, &Nthread); + ScalePositions<<>>(Sim.d_a, Sim.Box, Scale, SystemComponents.NComponents.x, ScaleFirstComponentFramework, totMol, FF.noCharges, Sim.device_flag, newV); + checkCUDAError("VolumeMove: Error in ScalePositions\n"); + + ////////////////////// + // TOTAL VDW + REAL // + ///////////////////// + bool UseOffset = true; + NewE = Total_VDW_Coulomb_Energy(Sim, SystemComponents, FF, UseOffset); + //Check for Overlaps// + SystemComponents.flag[0] = false; + cudaMemcpy(SystemComponents.flag, Sim.device_flag, sizeof(bool), cudaMemcpyDeviceToHost); + if(SystemComponents.flag[0]) + { + //printf("NPT VOLUME MOVE: Cycle %zu, Overlapped!\n", SystemComponents.CURRENTCYCLE); + Overlap = true; + } + ///////////////////////////// + // TOTAL EWALD CALCULATION // + ///////////////////////////// + //Calculate new alpha and kmax// + if(!FF.noCharges) + { + bool UseOffSet = true; //Use the second half of the allocated space for xyz + NewE += Ewald_TotalEnergy(Sim, SystemComponents, UseOffSet); + } + //Tail Correction// + NewE.TailE = TotalTailCorrection(SystemComponents, FF.size, Sim.Box.Volume); + + //If the Gibbs Volume Move is Accepted, for the test, assume it is always accepted// + bool Accept = false; + double PAcc = 0.0; + double RN = 0.0; + if(!Overlap) + { + double NMol = Get_TotalNumberOfMolecule_In_Box(SystemComponents); + + CurrentE = SystemComponents.CreateMol_Energy + SystemComponents.deltaE; + DeltaE = NewE - CurrentE; + double VolumeRatio = Sim.Box.Volume / OldV; + double VolumeDiff = Sim.Box.Volume - OldV; + double Beta = SystemComponents.Beta; + + //This assumes that the two boxes share the same temperature, it might not be true// + PAcc = std::exp((NMol+1.0)*std::log(VolumeRatio) - (DeltaE.total() + SystemComponents.Pressure*VolumeDiff) * Beta); + RN = Get_Uniform_Random(); + if(RN < PAcc) Accept = true; + //printf("NMol: %.5f, VolumeRatio: %.5f, DeltaE.total(): %.5f, SystemComponents.Pressure: %.5f, VolumeDiff: %.5f, Beta: %.5f\n", NMol, VolumeRatio, DeltaE.total(), SystemComponents.Pressure, VolumeDiff, Beta); + } + + if(Accept) + { + SystemComponents.VolumeMoveAccepted += 1.0; + //Update Energy and positions// + size_t startComponent = 0; if(!ScaleFirstComponentFramework) startComponent = 1; + for(size_t comp = startComponent; comp < SystemComponents.NComponents.x; comp++) + { + size_t TotSize = SystemComponents.Moleculesize[comp] * SystemComponents.NumberOfMolecule_for_Component[comp]; + if(TotSize * 2 > SystemComponents.Allocate_size[comp]) throw std::runtime_error("Allocate More space for adsorbates on the GPU!!!"); + } + //Zhao's note: here the energies are only considering VDW + Real// + Setup_threadblock(totMol, &Nblock, &Nthread); + //Copy xyz data from new to old, also update box lengths// + totMol = SystemComponents.TotalNumberOfMolecules - SystemComponents.NumberOfFrameworks; + CopyScaledPositions<<>>(Sim.d_a, SystemComponents.NComponents.x, ScaleFirstComponentFramework, totMol); + checkCUDAError("Volume Move: Error in CopyScaledPositions\n"); + SystemComponents.deltaE += DeltaE; + //Update Eik if accepted from tempEik to StoredEik, BUG (adsorbate/framework species all needs to be updated)!!!// + if(!FF.noCharges) + { + std::swap(Sim.Box.tempEik, Sim.Box.AdsorbateEik); + std::swap(Sim.Box.tempFrameworkEik, Sim.Box.FrameworkEik); + SystemComponents.EikAllocateSize = SystemComponents.tempEikAllocateSize; + } + } + else + { + Sim.Box.Volume = OldV; + Revert_Boxsize<<<1,1>>>(Sim.Box, Scale, FF.noCharges, OldV); + checkCUDAError("Volume Move: Error in Revert_Boxsize\n"); + //DeltaE = MoveEnergy(); + } + /* + if(SystemComponents.CURRENTCYCLE > 8000) + { + printf("DeltaE.total: %.5f\n", DeltaE.total()); + printf("CYCLE: %zu, NEWVolume: %.5f (box 0: %.5f (Old: %.5f), Accept?: %s, Accepted: %zu, RN: %.5f, PAcc: %.5f\n", SystemComponents.CURRENTCYCLE, newV, Sim.Box.Volume, OldV, Accept ? "Accepted" : "Rejected", SystemComponents.VolumeMoveAccepted, RN, PAcc); + if(SystemComponents.CURRENTCYCLE == 9906) DeltaE.print(); + } + */ +} + + +void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, ForceField FF, Gibbs& GibbsStatistics) { size_t NBox = SystemComponents.size(); size_t SelectedBox = 0; @@ -177,8 +328,7 @@ void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, SelectedBox = 1; OtherBox = 0; } - //printf("Performing NVT Gibbs Move! on Box[%zu]\n", SelectedBox); - GibbsStatistics.GibbsBoxStats.x += 1.0; + GibbsStatistics.GibbsBoxStats.x += 1; double TotalV = Sims[SelectedBox].Box.Volume + Sims[OtherBox].Box.Volume; double OldVA = Sims[SelectedBox].Box.Volume; double OldVB = Sims[OtherBox].Box.Volume; @@ -187,15 +337,35 @@ void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, double expdV = std::exp(std::log(Sims[SelectedBox].Box.Volume / Sims[OtherBox].Box.Volume) + MaxGibbsVolumeChange * 2.0 * (Get_Uniform_Random() - 0.5)); double newVA = expdV * TotalV / (1.0 + expdV); double newVB = TotalV - newVA; - //printf("TotalV: %.5f, VA/VB: %.5f/%.5f, expdV: %.5f, newVA/newVB: %.5f/%.5f\n", TotalV, Sims[SelectedBox].Box.Volume, Sims[OtherBox].Box.Volume, expdV, newVA, newVB); double ScaleAB[2] = {0.0, 0.0}; - ScaleAB[SelectedBox] = std::cbrt(newVA / Sims[SelectedBox].Box.Volume); - ScaleAB[OtherBox] = std::cbrt(newVB / Sims[OtherBox].Box.Volume); + ScaleAB[SelectedBox] = std::cbrt(newVA / OldVA); + ScaleAB[OtherBox] = std::cbrt(newVB / OldVB); + double LengthASQ = pow(std::cbrt(newVA), 2); + double LengthBSQ = pow(std::cbrt(newVB), 2); + + if(LengthASQ < 4.0*FF.CutOffVDW || LengthASQ < 4.0*FF.CutOffCoul) + { + printf("Cycle: %zu, Box LengthASQ %.5f (%.5f) < Cutoff\n", SystemComponents[0].CURRENTCYCLE, LengthASQ, std::sqrt(LengthASQ)); + return; + } + if(LengthBSQ < 4.0*FF.CutOffVDW || LengthBSQ < 4.0*FF.CutOffCoul) + { + printf("Cycle: %zu, Box LengthBSQ %.5f (%.5f) < Cutoff\n", SystemComponents[0].CURRENTCYCLE, LengthBSQ, std::sqrt(LengthBSQ)); + return; + } bool ScaleFramework = false; size_t Nblock = 0; size_t Nthread = 0; size_t totMol = 0; //Check if Allocate_size is greater than or equal to twice of the current size// //Then scale the boxes, calculate the new energy// + double newV[2] = {0.0, 0.0}; + double OldV[2] = {0.0, 0.0}; + newV[SelectedBox] = newVA; + newV[OtherBox] = newVB; + + OldV[SelectedBox] = OldVA; + OldV[OtherBox] = OldVB; + MoveEnergy CurrentE[2]; MoveEnergy NewE[2]; MoveEnergy DeltaE[2]; @@ -206,28 +376,31 @@ void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, { for(size_t sim = 0; sim < NBox; sim++) { - if(Overlap) continue; totMol = SystemComponents[sim].TotalNumberOfMolecules - SystemComponents[sim].NumberOfFrameworks; for(size_t comp = 1; comp < SystemComponents[sim].NComponents.x; comp++) { size_t TotSize = SystemComponents[sim].Moleculesize[comp] * SystemComponents[sim].NumberOfMolecule_for_Component[comp]; if(TotSize * 2 > SystemComponents[sim].Allocate_size[comp]) throw std::runtime_error("Allocate More space for adsorbates on the GPU!!!"); - //printf("Box[%zu], TotalMolecule for component [%zu] is %zu\n", sim, comp, totMol); } Setup_threadblock(totMol, &Nblock, &Nthread); - ScalePositions<<>>(Sims[sim].d_a, Sims[sim].Box, ScaleAB[sim], SystemComponents[sim].NComponents.x, ScaleFramework, totMol, FF.noCharges, Sims[sim].device_flag); + Sims[sim].Box.Volume = newV[sim]; + //if(Get_TotalNumberOfMolecule_In_Box(SystemComponents[sim]) > 1e-10) + ScalePositions<<>>(Sims[sim].d_a, Sims[sim].Box, ScaleAB[sim], SystemComponents[sim].NComponents.x, ScaleFramework, totMol, FF.noCharges, Sims[sim].device_flag, newV[sim]); + checkCUDAError("error Scaling Positions in NVTGibbsVolumeMove\n"); + + if(Overlap) continue; //Skip after scaling the positions// ////////////////////// // TOTAL VDW + REAL // ////////////////////// bool UseOffset = true; NewE[sim] = Total_VDW_Coulomb_Energy(Sims[sim], SystemComponents[sim], FF, UseOffset); //Check for Overlaps// - cudaMemcpy(SystemComponents[sim].flag, Sims[sim].device_flag, sizeof(bool), cudaMemcpyDeviceToHost); + SystemComponents[sim].flag[0] = false; + cudaMemcpy(SystemComponents[sim].flag, Sims[sim].device_flag, sizeof(bool), cudaMemcpyDeviceToHost); if(SystemComponents[sim].flag[0]) - { + { Overlap = true; - printf("There is OVERLAP IN GIBBS VOLUME MOVE in Box[%zu]!\n", sim); } ///////////////////////////// // TOTAL EWALD CALCULATION // @@ -238,6 +411,7 @@ void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, bool UseOffSet = true; //Use the second half of the allocated space for xyz NewE[sim] += Ewald_TotalEnergy(Sims[sim], SystemComponents[sim], UseOffSet); } + NewE[sim].TailE = TotalTailCorrection(SystemComponents[sim], FF.size, Sims[sim].Box.Volume); } } //If the Gibbs Volume Move is Accepted, for the test, assume it is always accepted// @@ -255,15 +429,15 @@ void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, double VolumeRatioB= Sims[OtherBox].Box.Volume / OldVB; //This assumes that the two boxes share the same temperature, it might not be true// - double Pacc = std::exp(-SystemComponents[SelectedBox].Beta*((DeltaE[0].total()+DeltaE[1].total())+((NMolA+1.0)*std::log(VolumeRatioA))+((NMolB+1.0)*std::log(VolumeRatioB)))); - //printf("Gibbs Box Move, Pacc: %.5f\n", Pacc); + double Pacc = std::exp(-SystemComponents[SelectedBox].Beta*(DeltaE[0].total()+DeltaE[1].total())+((NMolA+1.0)*std::log(VolumeRatioA))+((NMolB+1.0)*std::log(VolumeRatioB))); if(Get_Uniform_Random() < Pacc) Accept = true; } if(Accept) { - GibbsStatistics.GibbsBoxStats.y += 1.0; + GibbsStatistics.GibbsBoxStats.y += 1; //Update Energy and positions// + for(size_t sim = 0; sim < NBox; sim++) { totMol = SystemComponents[sim].TotalNumberOfMolecules - SystemComponents[sim].NumberOfFrameworks; @@ -272,16 +446,20 @@ void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, size_t TotSize = SystemComponents[sim].Moleculesize[comp] * SystemComponents[sim].NumberOfMolecule_for_Component[comp]; if(TotSize * 2 > SystemComponents[sim].Allocate_size[comp]) throw std::runtime_error("Allocate More space for adsorbates on the GPU!!!"); } - double CurrentEnergy = Energy[sim].running_energy + Energy[sim].InitialEnergy; //Zhao's note: here the energies are only considering VDW + Real// SystemComponents[sim].deltaE += DeltaE[sim]; - //printf("OldEnergy: %.5f, NewEnergy: %.5f, DeltaE: %.5f\n", CurrentEnergy, NewEnergy, DeltaE); Setup_threadblock(totMol, &Nblock, &Nthread); //Copy xyz data from new to old, also update box lengths// + if(Get_TotalNumberOfMolecule_In_Box(SystemComponents[sim]) > 1e-10) CopyScaledPositions<<>>(Sims[sim].d_a, SystemComponents[sim].NComponents.x, ScaleFramework, totMol); + checkCUDAError("NVTGibbs: Error in CopyScaledPositions\n"); //Update Eik if accepted from tempEik to StoredEik, BUG (adsorbate/framework species all needs to be updated)!!!// if(!FF.noCharges) - Update_Ewald_Vector(Sims[sim].Box, false, SystemComponents[sim], 0); + { + std::swap(Sims[sim].Box.tempEik, Sims[sim].Box.AdsorbateEik); + std::swap(Sims[sim].Box.tempFrameworkEik, Sims[sim].Box.FrameworkEik); + SystemComponents[sim].EikAllocateSize = SystemComponents[sim].tempEikAllocateSize; + } } } else @@ -289,9 +467,20 @@ void NVTGibbsMove(std::vector& SystemComponents, Simulations*& Sims, for(size_t sim = 0; sim < NBox; sim++) { //Revert the Boxsize, if Charges, update kmax and Reciprocal Cutoff// - Revert_Boxsize<<<1,1>>>(Sims[sim].Box, ScaleAB[sim], FF.noCharges); + Sims[sim].Box.Volume = OldV[sim]; + Revert_Boxsize<<<1,1>>>(Sims[sim].Box, ScaleAB[sim], FF.noCharges, OldV[sim]); + checkCUDAError("NVTGibbs: Error in Revert_Boxsize\n"); } } + //DEBUG// + double NEWVolume = 0.0; + for(size_t sim = 0; sim < NBox; sim++) + { + //DEBUG// + NEWVolume += Sims[sim].Box.Volume; + } + //printf("NEWVolume: %.5f (box 0: %.5f (Old: %.5f / New: %.5f), box 1: %.5f (Old: %.5f / New: %.5f)), InitialTotal: %.5f, Accept?: %s\n", NEWVolume, Sims[0].Box.Volume, OldV[0], newV[0], Sims[1].Box.Volume, OldV[1], newV[1], GibbsStatistics.TotalVolume, Accept ? "Accepted" : "Rejected"); + if(std::abs(NEWVolume - GibbsStatistics.TotalVolume) > 0.1) throw std::runtime_error("VOLUME DRIFTED!!!\n"); } static inline void Update_Max_GibbsVolume(Gibbs& GibbsStatistics) @@ -299,12 +488,16 @@ static inline void Update_Max_GibbsVolume(Gibbs& GibbsStatistics) if(GibbsStatistics.GibbsBoxStats.x > 0) { double ratio = static_cast(GibbsStatistics.GibbsBoxStats.x) / static_cast(GibbsStatistics.GibbsBoxStats.y); - double vandr = 1.05; - if(ratio < 0.5) vandr = 0.95; + double vandr = ratio/GibbsStatistics.TargetAccRatioVolumeChange; + if(vandr > 1.5) vandr = 1.5; + else if(ratio < 0.5) vandr = 0.5; GibbsStatistics.MaxGibbsBoxChange*=vandr; if(GibbsStatistics.MaxGibbsBoxChange<0.0005) GibbsStatistics.MaxGibbsBoxChange=0.0005; if(GibbsStatistics.MaxGibbsBoxChange>0.5) GibbsStatistics.MaxGibbsBoxChange=0.5; - } + } + GibbsStatistics.TotalGibbsBoxStats.x += GibbsStatistics.GibbsBoxStats.x; + GibbsStatistics.TotalGibbsBoxStats.y += GibbsStatistics.GibbsBoxStats.y; + GibbsStatistics.GibbsBoxStats.x = 0; GibbsStatistics.GibbsBoxStats.y = 0; } diff --git a/src_clean/mc_cbcfc.h b/src_clean/mc_cbcfc.h index 8598cc3..86f1b6c 100644 --- a/src_clean/mc_cbcfc.h +++ b/src_clean/mc_cbcfc.h @@ -219,6 +219,8 @@ static inline MoveEnergy CBCFMove(Components& SystemComponents, Simulations& Sim double NMol = SystemComponents.NumberOfMolecule_for_Component[SelectedComponent]; if(SystemComponents.hasfractionalMolecule[SelectedComponent]) NMol--; + //int MoveType; + double TMMCPacc = 0.0; SystemComponents.Moves[SelectedComponent].CBCFTotal ++; @@ -261,6 +263,8 @@ static inline MoveEnergy CBCFMove(Components& SystemComponents, Simulations& Sim ////////////////// if(SelectednewBin > static_cast(nbin)) { + //MoveType = CBCF_INSERTION; + //return 0.0; SystemComponents.Moves[SelectedComponent].CBCFInsertionTotal ++; int newBin = SelectednewBin - static_cast(nbin); //printf("INSERTION, newBin: %zu\n", newBin); @@ -335,6 +339,7 @@ static inline MoveEnergy CBCFMove(Components& SystemComponents, Simulations& Sim } else if(SelectednewBin < 0) //Deletion Move// { + //MoveType = CBCF_DELETION; //return 0.0; //for debugging SystemComponents.Moves[SelectedComponent].CBCFDeletionTotal ++; int newBin = SelectednewBin + nbin; //printf("DELETION, newBin: %zu\n", newBin); @@ -420,6 +425,7 @@ static inline MoveEnergy CBCFMove(Components& SystemComponents, Simulations& Sim } else //Lambda Move// { + //MoveType = CBCF_LAMBDACHANGE; SystemComponents.Moves[SelectedComponent].CBCFLambdaTotal ++; int newBin = static_cast(SelectednewBin); //printf("LAMBDACHANGE, newBin: %zu\n", newBin); double newLambda = delta * static_cast(newBin); diff --git a/src_clean/mc_single_particle.h b/src_clean/mc_single_particle.h index 38d12e8..0aefe92 100644 --- a/src_clean/mc_single_particle.h +++ b/src_clean/mc_single_particle.h @@ -193,7 +193,9 @@ static inline MoveEnergy SingleBodyMove(Components& SystemComponents, Simulation } //if(MoveType == SINGLE_INSERTION) printf("SINGLE INSERTION, tot: %.5f, preFactor: %.5f, Pacc: %.5f\n", tot.total(), preFactor, Pacc); //if(MoveType == SINGLE_DELETION) printf("SINGLE DELETION, tot: %.5f, preFactor: %.5f, Pacc: %.5f\n", tot.total(), preFactor, Pacc); - if(Get_Uniform_Random() < preFactor * std::exp(-SystemComponents.Beta * tot.total())) Accept = true; + // + double Random = Get_Uniform_Random(); + if(Random < preFactor * std::exp(-SystemComponents.Beta * tot.total())) Accept = true; } //if(MoveType == SPECIAL_ROTATION) diff --git a/src_clean/mc_swap_moves.h b/src_clean/mc_swap_moves.h index da4b091..bab2cce 100644 --- a/src_clean/mc_swap_moves.h +++ b/src_clean/mc_swap_moves.h @@ -21,10 +21,6 @@ __global__ void StoreNewLocation_Reinsertion(Atoms Mol, Atoms NewMol, double3* t temp[i+1] = NewMol.pos[selectsize]; } } - /* - for(size_t i = 0; i < Moleculesize; i++) - printf("i: %lu, xyz: %.5f %.5f %.5f\n", i, temp[i].x, temp[i].y, temp[i].z); - */ } __global__ void Update_Reinsertion_data(Atoms* d_a, double3* temp, size_t SelectedComponent, size_t UpdateLocation) @@ -60,14 +56,6 @@ static inline MoveEnergy Reinsertion(Components& SystemComponents, Simulations& energy.zero(); return energy; } - - //DEBUG// - /* - if(SystemComponents.CURRENTCYCLE == 28) - {printf("REINSERTION MOVE (comp: %zu, Mol: %zu) FIRST BEAD INSERTION ENERGY: ", SelectedComponent, SelectedMolInComponent); energy.print(); - printf("Rosen: %.5f\n", Rosenbluth); - } - */ if(SystemComponents.Moleculesize[SelectedComponent] > 1) { @@ -84,13 +72,6 @@ static inline MoveEnergy Reinsertion(Components& SystemComponents, Simulations& energy += temp_energy; } - /* - if(SystemComponents.CURRENTCYCLE == 28) - {printf("REINSERTION MOVE, INSERTION ENERGY: "); energy.print(); - printf("Rosen: %.5f\n", Rosenbluth); - } - */ - //Store The New Locations// double3* temp; cudaMalloc(&temp, sizeof(double3) * SystemComponents.Moleculesize[SelectedComponent]); @@ -101,29 +82,14 @@ static inline MoveEnergy Reinsertion(Components& SystemComponents, Simulations& CBMCType = REINSERTION_RETRACE; //Reinsertion-Retrace// double Old_Rosen=Widom_Move_FirstBead_PARTIAL(SystemComponents, Sims, FF, Random, Widom, SelectedMolInComponent, SelectedComponent, CBMCType, StoredR, &SelectedTrial, &SuccessConstruction, &old_energy, newScale); - /* - if(SystemComponents.CURRENTCYCLE == 28) - {printf("REINSERTION MOVE (comp: %zu, Mol: %zu) FIRST BEAD DELETION ENERGY: ", SelectedComponent, SelectedMolInComponent); old_energy.print(); - printf("Rosen: %.5f\n", Old_Rosen); - } - */ - - if(SystemComponents.Moleculesize[SelectedComponent] > 1) { size_t SelectedFirstBeadTrial = SelectedTrial; MoveEnergy temp_energy = old_energy; Old_Rosen*=Widom_Move_Chain_PARTIAL(SystemComponents, Sims, FF, Random, Widom, SelectedMolInComponent, SelectedComponent, CBMCType, &SelectedTrial, &SuccessConstruction, &old_energy, SelectedFirstBeadTrial, newScale); old_energy += temp_energy; - } - - /* - if(SystemComponents.CURRENTCYCLE == 28) - {printf("REINSERTION MOVE, DELETION ENERGY: "); old_energy.print(); - printf("Rosen: %.5f\n", Old_Rosen); } - */ - + energy -= old_energy; //Calculate Ewald// @@ -145,12 +111,10 @@ static inline MoveEnergy Reinsertion(Components& SystemComponents, Simulations& { if(!EwaldPerformed) Prepare_DNN_InitialPositions_Reinsertion(Sims.d_a, Sims.Old, temp, SystemComponents, SelectedComponent, UpdateLocation); energy.DNN_E = DNN_Prediction_Reinsertion(SystemComponents, Sims, SelectedComponent, temp); - //printf("DNN Delta Reinsertion: %.5f\n", energy.DNN_E); //Correction of DNN - HostGuest energy to the Rosenbluth weight// double correction = energy.DNN_Correction(); if(fabs(correction) > SystemComponents.DNNDrift) //If there is a huge drift in the energy correction between DNN and Classical HostGuest// { - //printf("REINSERTION: Bad Prediction, reject the move!!!\n"); SystemComponents.ReinsertionDNNReject++; //WriteOutliers(SystemComponents, Sims, REINSERTION_NEW, energy, correction); //WriteOutliers(SystemComponents, Sims, REINSERTION_OLD, energy, correction); @@ -163,7 +127,6 @@ static inline MoveEnergy Reinsertion(Components& SystemComponents, Simulations& //Determine whether to accept or reject the insertion double RANDOM = Get_Uniform_Random(); - //printf("RANDOM: %.5f, Rosenbluth / Old_Rosen: %.5f\n", RANDOM, Rosenbluth / Old_Rosen); if(RANDOM < Rosenbluth / Old_Rosen) { // accept the move SystemComponents.Moves[SelectedComponent].ReinsertionAccepted ++; @@ -307,13 +270,6 @@ static inline MoveEnergy Deletion(Components& SystemComponents, Simulations& Sim energy.zero(); return energy; } - //DEBUG// - /* - if(SystemComponents.CURRENTCYCLE == 28981) - { printf("Selected Molecule: %zu\n", SelectedMolInComponent); - printf("DELETION MOVE ENERGY: "); energy.print(); - } - */ double IdealRosen = SystemComponents.IdealRosenbluthWeight[SelectedComponent]; double RANDOM = Get_Uniform_Random(); TMMCPacc = preFactor * IdealRosen / Rosenbluth; //Unbiased Acceptance// @@ -340,12 +296,12 @@ static inline MoveEnergy Deletion(Components& SystemComponents, Simulations& Sim return energy; } -static inline void GibbsParticleTransfer(std::vector& SystemComponents, Simulations*& Sims, ForceField FF, RandomNumber Random, std::vector& Widom, std::vector& Energy, size_t SelectedComponent, Gibbs& GibbsStatistics) +static inline void GibbsParticleTransfer(std::vector& SystemComponents, Simulations*& Sims, ForceField& FF, RandomNumber& Random, std::vector& Widom, size_t SelectedComponent, Gibbs& GibbsStatistics) { size_t NBox = SystemComponents.size(); size_t SelectedBox = 0; size_t OtherBox = 1; - GibbsStatistics.GibbsXferStats.x += 1.0; + GibbsStatistics.GibbsXferStats.x += 1; if(Get_Uniform_Random() > 0.5) { @@ -353,12 +309,12 @@ static inline void GibbsParticleTransfer(std::vector& SystemComponen OtherBox = 0; } - //printf("Performing Gibbs Particle Transfer Move! on Box[%zu]\n", SelectedBox); - double2 Scale = {1.0, 1.0}; + double2 Scale = SystemComponents[SelectedBox].Lambda[SelectedComponent].SET_SCALE(1.0); bool TransferFractionalMolecule = false; //Randomly Select a Molecule from the OtherBox in the SelectedComponent// - if(SystemComponents[OtherBox].NumberOfMolecule_for_Component[SelectedComponent] == 0) return; - size_t DeletionSelectedMol = (size_t) (Get_Uniform_Random()*(SystemComponents[OtherBox].NumberOfMolecule_for_Component[SelectedComponent])); + if(SystemComponents[OtherBox].NumberOfMolecule_for_Component[SelectedComponent] < 1) return; + size_t InsertionSelectedMol = (size_t) (Get_Uniform_Random()*(SystemComponents[SelectedBox].NumberOfMolecule_for_Component[SelectedComponent])); + size_t DeletionSelectedMol = (size_t) (Get_Uniform_Random()*(SystemComponents[OtherBox].NumberOfMolecule_for_Component[SelectedComponent])); //Special treatment for transfering the fractional molecule// if(SystemComponents[OtherBox].hasfractionalMolecule[SelectedComponent] && SystemComponents[OtherBox].Lambda[SelectedComponent].FractionalMoleculeID == DeletionSelectedMol) { @@ -368,6 +324,9 @@ static inline void GibbsParticleTransfer(std::vector& SystemComponen Scale = SystemComponents[OtherBox].Lambda[SelectedComponent].SET_SCALE(oldLambda); TransferFractionalMolecule = true; } + + //printf("Passing FIRST return\n"); + //Perform Insertion on the selected System, then deletion on the other system// ///////////////////////////////////////////////// @@ -377,11 +336,14 @@ static inline void GibbsParticleTransfer(std::vector& SystemComponen double InsertionPrefactor = 0.0; double InsertionRosen = 0.0; bool InsertionSuccess = false; - size_t InsertionSelectedMol = 0; //It is safer to ALWAYS choose the first atom as the template for CBMC_INSERTION// + //size_t InsertionSelectedMol = 0; //It is safer to ALWAYS choose the first atom as the template for CBMC_INSERTION// MoveEnergy InsertionEnergy = Insertion_Body(SystemComponents[SelectedBox], Sims[SelectedBox], FF, Random, Widom[SelectedBox], InsertionSelectedMol, SelectedComponent, InsertionRosen, InsertionSuccess, InsertionSelectedTrial, InsertionPrefactor, false, Scale); - printf("Gibbs Particle Insertion energy: "); InsertionEnergy.print(); + + //printf("InsertionRosen: %.5f, InsertionSuccess: %s, RN offset: %zu\n", InsertionRosen, InsertionSuccess ? "true" : "false", Random.offset); + if(!InsertionSuccess) return; + //printf("Passing SECOND return\n"); ///////////////////////////////////////////// // PERFORMING DELETION ON THE OTHER SYSTEM // ///////////////////////////////////////////// @@ -390,37 +352,43 @@ static inline void GibbsParticleTransfer(std::vector& SystemComponen double DeletionRosen = 0.0; bool DeletionSuccess = false; MoveEnergy DeletionEnergy = Deletion_Body(SystemComponents[OtherBox], Sims[OtherBox], FF, Random, Widom[OtherBox], DeletionSelectedMol, SelectedComponent, DeletionUpdateLocation, DeletionRosen, DeletionSuccess, DeletionPrefactor, Scale); - printf("Gibbs Particle Deletion energy: "); DeletionEnergy.print(); if(!DeletionSuccess) return; bool Accept = false; - double NMolA= static_cast(SystemComponents[SelectedBox].TotalNumberOfMolecules - SystemComponents[SelectedBox].NumberOfFrameworks); - double NMolB= static_cast(SystemComponents[OtherBox].TotalNumberOfMolecules - SystemComponents[OtherBox].NumberOfFrameworks); + size_t NMolA = 0; + size_t NMolB = 0; + for(size_t comp = SystemComponents[SelectedBox].NComponents.y; comp < SystemComponents[SelectedBox].NComponents.x; comp++) + NMolA += SystemComponents[SelectedBox].NumberOfMolecule_for_Component[comp]; + + for(size_t comp = SystemComponents[OtherBox].NComponents.y; comp < SystemComponents[OtherBox].NComponents.x; comp++) + NMolB += SystemComponents[OtherBox].NumberOfMolecule_for_Component[comp]; + //Minus the fractional molecule// for(size_t comp = 0; comp < SystemComponents[SelectedBox].NComponents.x; comp++) { if(SystemComponents[SelectedBox].hasfractionalMolecule[comp]) { - NMolA-=1.0; + NMolA-=1; } } for(size_t comp = 0; comp < SystemComponents[OtherBox].NComponents.x; comp++) { if(SystemComponents[OtherBox].hasfractionalMolecule[comp]) { - NMolB-=1.0; + NMolB-=1; } } + double PAcc = (InsertionRosen * static_cast(NMolB) * Sims[SelectedBox].Box.Volume) / (DeletionRosen * static_cast(NMolA + 1) * Sims[OtherBox].Box.Volume); //This assumes that the two boxes share the same temperature, it might not be true// - if(Get_Uniform_Random()< (InsertionRosen * NMolB * Sims[SelectedBox].Box.Volume) / (DeletionRosen * (NMolA + 1) * Sims[OtherBox].Box.Volume)) Accept = true; + if(Get_Uniform_Random()< PAcc) Accept = true; - //printf("SelectedBox: %zu, OtherBox: %zu, InsertionEnergy: %.5f(%.5f %.5f), DeletionEnergy: %.5f(%.5f %.5f)\n", SelectedBox, OtherBox, InsertionEnergy, SystemComponents[SelectedBox].tempdeltaVDWReal, SystemComponents[SelectedBox].tempdeltaEwald, DeletionEnergy, SystemComponents[OtherBox].tempdeltaVDWReal, SystemComponents[OtherBox].tempdeltaEwald); + //printf("CYCLE: %zu, Insertion box: %zu, delete box: %zu, delete molecule: %zu, InsertionRosen: %.5f, DeletionRosen: %.5f, PAcc: %.5f\n", SystemComponents[0].CURRENTCYCLE, SelectedBox, OtherBox, DeletionSelectedMol, InsertionRosen, DeletionRosen, PAcc); if(Accept) { - GibbsStatistics.GibbsXferStats.y += 1.0; + GibbsStatistics.GibbsXferStats.y += 1; // Zhao's note: the assumption for the below implementation is that the component index are the same for both systems // // for example, methane in box A is component 1, it has to be component 1 in box B // //For the box that is deleting the molecule, update the recorded fractional molecule ID// @@ -437,16 +405,12 @@ static inline void GibbsParticleTransfer(std::vector& SystemComponen AcceptInsertion(SystemComponents[SelectedBox], Sims[SelectedBox], SelectedComponent, InsertionSelectedTrial, FF.noCharges, INSERTION); SystemComponents[SelectedBox].deltaE += InsertionEnergy; - //Energy[SelectedBox].running_energy += InsertionEnergy.total(); - //printf("Insert Box: %zu, Insertion Energy: %.5f\n", SelectedBox, InsertionEnergy); /////////////////////////////////////// // UPDATE DELETION FOR THE OTHER BOX // /////////////////////////////////////// AcceptDeletion(SystemComponents[OtherBox], Sims[OtherBox], SelectedComponent, DeletionUpdateLocation, DeletionSelectedMol, FF.noCharges); - Energy[OtherBox].running_energy -= DeletionEnergy.total(); SystemComponents[OtherBox].deltaE -= DeletionEnergy; - //printf("Delete Box: %zu, Insertion Energy: %.5f\n", OtherBox, DeletionEnergy); } } @@ -508,11 +472,6 @@ static inline MoveEnergy IdentitySwapMove(Components& SystemComponents, Simulati size_t OLDMolInComponent = (size_t) (Get_Uniform_Random() * SystemComponents.NumberOfMolecule_for_Component[OLDComponent]); - //printf("Cycle: %zu, OLDComp: %zu, NEWComp: %zu\n", SystemComponents.CURRENTCYCLE, OLDComponent, NEWComponent); - //JUST FOR DEBUG// - //NEWComponent = 1; OLDComponent = 1; - // - double NNEWMol = static_cast(SystemComponents.NumberOfMolecule_for_Component[NEWComponent]); double NOLDMol = static_cast(SystemComponents.NumberOfMolecule_for_Component[OLDComponent]); if(SystemComponents.hasfractionalMolecule[NEWComponent]) NNEWMol -= 1.0; @@ -563,8 +522,6 @@ static inline MoveEnergy IdentitySwapMove(Components& SystemComponents, Simulati } energy += temp_energy; } - //printf("NEW MOLECULE ENERGY:"); energy.print(); - // Store The New Locations // double3* temp; cudaMalloc(&temp, sizeof(double3) * SystemComponents.Moleculesize[NEWComponent]); @@ -586,7 +543,6 @@ static inline MoveEnergy IdentitySwapMove(Components& SystemComponents, Simulati old_energy += temp_energy; } - //printf("OLD MOLECULE ENERGY:"); old_energy.print(); energy -= old_energy; //Calculate Ewald// @@ -597,7 +553,6 @@ static inline MoveEnergy IdentitySwapMove(Components& SystemComponents, Simulati energy.GGEwaldE = EwaldE.x; energy.HGEwaldE = EwaldE.y; Rosenbluth *= std::exp(-SystemComponents.Beta * (EwaldE.x + EwaldE.y)); - //printf("Ewald PreFactor: %.5f\n", ::exp(-SystemComponents.Beta * (EwaldE.x + EwaldE.y))); } energy.TailE = TailCorrectionIdentitySwap(SystemComponents, NEWComponent, OLDComponent, FF.size, Sims.Box.Volume); @@ -617,11 +572,6 @@ static inline MoveEnergy IdentitySwapMove(Components& SystemComponents, Simulati double Pacc = preFactor * (Rosenbluth / NEWIdealRosen) / (Old_Rosen / OLDIdealRosen); - //printf("Rosenbluth Weights %.5f (New), %.5f (Old)\n", Rosenbluth, Old_Rosen); - //printf("Partial Fugacities: %.5f (New), %.5f (Old)\n", PartialFugacityNew, PartialFugacityOld); - //printf("NNEW: %.5f, NOLD: %.5f\n", NNEWMol, NOLDMol); - //printf("PAcc: %.5f\n", Pacc); - //Determine whether to accept or reject the insertion double RANDOM = Get_Uniform_Random(); bool Accept = false; diff --git a/src_clean/mc_swap_utilities.h b/src_clean/mc_swap_utilities.h index 6300bce..0682413 100644 --- a/src_clean/mc_swap_utilities.h +++ b/src_clean/mc_swap_utilities.h @@ -7,7 +7,8 @@ static inline MoveEnergy Insertion_Body(Components& SystemComponents, Simulation if(Rosenbluth <= 1e-150) SuccessConstruction = false; //Zhao's note: added this protection bc of weird error when testing GibbsParticleXfer if(!SuccessConstruction) { - //printf("Early return FirstBead\n"); + //printf("Rosenbluth SMALL: %s, Early return FirstBead\n", Rosenbluth <= 1e-150 ? "true" : "false"); + //printf("FirstBead Exit Energy: "); energy.print(); energy.zero(); return energy; } @@ -19,7 +20,7 @@ static inline MoveEnergy Insertion_Body(Components& SystemComponents, Simulation if(Rosenbluth <= 1e-150) SuccessConstruction = false; if(!SuccessConstruction) { - //printf("Early return Chain\n"); + //printf("Rosenbluth: %.5f, Early return Chain\n", Rosenbluth); energy.zero(); return energy; } diff --git a/src_clean/mc_utilities.h b/src_clean/mc_utilities.h index f525400..4719da0 100644 --- a/src_clean/mc_utilities.h +++ b/src_clean/mc_utilities.h @@ -235,12 +235,12 @@ static inline double GetPrefactor(Components& SystemComponents, Simulations& Sim { case INSERTION: case SINGLE_INSERTION: { - preFactor = SystemComponents.Beta * MolFraction * Sims.Box.Pressure * FugacityCoefficient * Sims.Box.Volume / (1.0+NumberOfMolecules); + preFactor = SystemComponents.Beta * MolFraction * SystemComponents.Pressure * FugacityCoefficient * Sims.Box.Volume / (1.0+NumberOfMolecules); break; } case DELETION: case SINGLE_DELETION: { - preFactor = (NumberOfMolecules) / (SystemComponents.Beta * MolFraction * Sims.Box.Pressure * FugacityCoefficient * Sims.Box.Volume); + preFactor = (NumberOfMolecules) / (SystemComponents.Beta * MolFraction * SystemComponents.Pressure * FugacityCoefficient * Sims.Box.Volume); break; } case IDENTITY_SWAP: @@ -512,6 +512,10 @@ static inline void Update_Max_Translation(Components& SystemComponents, size_t C if(SystemComponents.MaxTranslation[Comp].x > 5.0) SystemComponents.MaxTranslation[Comp].x = 5.0; if(SystemComponents.MaxTranslation[Comp].y > 5.0) SystemComponents.MaxTranslation[Comp].y = 5.0; if(SystemComponents.MaxTranslation[Comp].z > 5.0) SystemComponents.MaxTranslation[Comp].z = 5.0; + + + SystemComponents.Moves[Comp].CumTranslationAccepted += SystemComponents.Moves[Comp].TranslationAccepted; + SystemComponents.Moves[Comp].CumTranslationTotal += SystemComponents.Moves[Comp].TranslationTotal; SystemComponents.Moves[Comp].TranslationAccepted = 0; SystemComponents.Moves[Comp].TranslationTotal = 0; } @@ -536,6 +540,9 @@ static inline void Update_Max_Rotation(Components& SystemComponents, size_t Comp if(SystemComponents.MaxRotation[Comp].x > 3.14) SystemComponents.MaxRotation[Comp].x = 3.14; if(SystemComponents.MaxRotation[Comp].y > 3.14) SystemComponents.MaxRotation[Comp].y = 3.14; if(SystemComponents.MaxRotation[Comp].z > 3.14) SystemComponents.MaxRotation[Comp].z = 3.14; + + SystemComponents.Moves[Comp].CumRotationAccepted += SystemComponents.Moves[Comp].RotationAccepted; + SystemComponents.Moves[Comp].CumRotationTotal += SystemComponents.Moves[Comp].RotationTotal; SystemComponents.Moves[Comp].RotationAccepted = 0; SystemComponents.Moves[Comp].RotationTotal = 0; } @@ -563,3 +570,26 @@ static inline void Update_Max_SpecialRotation(Components& SystemComponents, size SystemComponents.Moves[Comp].SpecialRotationAccepted = 0; SystemComponents.Moves[Comp].SpecialRotationTotal = 0; } + +static inline void Update_Max_VolumeChange(Components& SystemComponents) +{ + if(SystemComponents.VolumeMoveAttempts == 0) return; + double AccRatio = static_cast(SystemComponents.VolumeMoveAccepted) / static_cast(SystemComponents.VolumeMoveAttempts); + + double compare_to_target_ratio = AccRatio / SystemComponents.VolumeMoveTargetAccRatio; + if(compare_to_target_ratio>1.5) compare_to_target_ratio = 1.5; + else if(compare_to_target_ratio<0.5) compare_to_target_ratio = 0.5; + SystemComponents.VolumeMoveMaxChange *= compare_to_target_ratio; + + if(SystemComponents.VolumeMoveMaxChange < 0.0005) + SystemComponents.VolumeMoveMaxChange = 0.0005; + if(SystemComponents.VolumeMoveMaxChange > 0.5) + SystemComponents.VolumeMoveMaxChange=0.5; + + printf("CYCLE: %zu, AccRatio: %.5f, compare_to_target_ratio: %.5f, MaxVolumeChange: %.5f\n", SystemComponents.CURRENTCYCLE, AccRatio, compare_to_target_ratio, SystemComponents.VolumeMoveMaxChange); + + SystemComponents.VolumeMoveTotalAccepted += SystemComponents.VolumeMoveAccepted; + SystemComponents.VolumeMoveTotalAttempts += SystemComponents.VolumeMoveAttempts; + SystemComponents.VolumeMoveAccepted = 0; + SystemComponents.VolumeMoveAttempts = 0; +} diff --git a/src_clean/mc_widom.h b/src_clean/mc_widom.h index 73aadaa..2dfdc47 100644 --- a/src_clean/mc_widom.h +++ b/src_clean/mc_widom.h @@ -34,9 +34,14 @@ template inline void Host_sum_Widom_HGGG_SEPARATE(size_t NumberWidomTrials, double Beta, T* energy_array, bool* flag, size_t HG_Nblock, size_t HGGG_Nblock, std::vector& energies, std::vector& Trialindex, std::vector& Rosen, size_t Cycle, bool VDWRealBiasing) { std::vectorreasonable_trials; - for(size_t i = 0; i < NumberWidomTrials; i++){ - if(!flag[i]){ - reasonable_trials.push_back(i);}} + for(size_t i = 0; i < NumberWidomTrials; i++) + { + if(!flag[i]) + { + reasonable_trials.push_back(i); + } + //else printf("THERE IS OVERLAP FOR TRIAL %zu, flag = %s\n", i, flag[i] ? "true" : "false"); + } T host_array[HGGG_Nblock * 2]; for(size_t i = 0; i < reasonable_trials.size(); i++) { @@ -61,7 +66,7 @@ inline void Host_sum_Widom_HGGG_SEPARATE(size_t NumberWidomTrials, double Beta, E.HGReal= static_cast(HG_real); E.GGVDW = static_cast(GG_vdw); E.GGReal= static_cast(GG_real); - //if(Cycle == 687347) printf("trial: %zu, HG: %.5f, GG: %.5f, tot: %.5f\n", i, HG_tot, GG_tot, tot); + //printf("trial: %zu, HG: %.5f, GG: %.5f, tot: %.5f\n", i, HG_vdw + HG_real, GG_vdw + GG_real, tot); energies.push_back(E); Trialindex.push_back(trial); Rosen.push_back(-Beta*tot); @@ -152,6 +157,13 @@ __global__ void get_random_trial_position(Boxsize Box, Atoms* d_a, Atoms NewMol, printf("scale: %.5f charge: %.5f scaleCoul: %.5f, Type: %lu, MolID: %lu\n", NewMol.scale[i], NewMol.charge[i], NewMol.scaleCoul[i] , NewMol.Type[i], NewMol.MolID[i] ); } */ + /* + if(MoveType == CBMC_INSERTION) + { + printf("NEWPOS: %.5f %.5f %.5f, scale: %.5f charge: %.5f scaleCoul: %.5f, Type: %lu, MolID: %lu\n", NewMol.pos[i].x, NewMol.pos[i].y, NewMol.pos[i].z, NewMol.scale[i], NewMol.charge[i], NewMol.scaleCoul[i] , NewMol.Type[i], NewMol.MolID[i]); + } + */ + device_flag[i] = false; } diff --git a/src_clean/print_statistics.cuh b/src_clean/print_statistics.cuh index a0ec782..f70d2a0 100644 --- a/src_clean/print_statistics.cuh +++ b/src_clean/print_statistics.cuh @@ -8,40 +8,40 @@ static inline void Print_Cycle_Statistics(size_t Cycle, Components& SystemCompon case PRODUCTION: {Mode = "PRODUCTION"; break;} } */ - printf("%s Cycle: %zu, %zu Adsorbate Molecules, Total Energy: %.5f || ", Mode.c_str(), Cycle, SystemComponents.TotalNumberOfMolecules - SystemComponents.NumberOfFrameworks, SystemComponents.CreateMol_Energy.total() + SystemComponents.deltaE.total()); + fprintf(SystemComponents.OUTPUT, "%s Cycle: %zu, %zu Adsorbate Molecules, Total Energy: %.5f || ", Mode.c_str(), Cycle, SystemComponents.TotalNumberOfMolecules - SystemComponents.NumberOfFrameworks, SystemComponents.CreateMol_Energy.total() + SystemComponents.deltaE.total()); for(size_t i = 0; i < SystemComponents.NComponents.x; i++) - printf("Component %zu [%s], %zu Molecules || ", i, SystemComponents.MoleculeName[i].c_str(), SystemComponents.NumberOfMolecule_for_Component[i]); - printf("\n"); + fprintf(SystemComponents.OUTPUT, "Component %zu [%s], %zu Molecules || ", i, SystemComponents.MoleculeName[i].c_str(), SystemComponents.NumberOfMolecule_for_Component[i]); + fprintf(SystemComponents.OUTPUT, "\n"); } -static inline void Print_Translation_Statistics(Move_Statistics MoveStats, double3 MaxTranslation) +static inline void Print_Translation_Statistics(Move_Statistics MoveStats, double3 MaxTranslation, FILE* OUTPUT) { - if(MoveStats.CumTranslationTotal == 0) return; - printf("=====================TRANSLATION MOVES=====================\n"); - printf("Translation Performed: %zu\n", MoveStats.CumTranslationTotal); - printf("Translation Accepted: %zu\n", MoveStats.CumTranslationAccepted); - printf("Max Translation: %.10f, %.10f, %.10f\n", MaxTranslation.x, MaxTranslation.y, MaxTranslation.z); - printf("===========================================================\n"); + if(MoveStats.CumTranslationTotal == 0 && MoveStats.TranslationTotal == 0) return; + fprintf(OUTPUT, "=====================TRANSLATION MOVES=====================\n"); + fprintf(OUTPUT, "Translation Performed: %zu\n", MoveStats.CumTranslationTotal > MoveStats.TranslationTotal ? MoveStats.CumTranslationTotal : MoveStats.TranslationTotal); + fprintf(OUTPUT, "Translation Accepted: %zu\n", MoveStats.CumTranslationAccepted > MoveStats.TranslationAccepted ? MoveStats.CumTranslationAccepted : MoveStats.TranslationAccepted); + fprintf(OUTPUT, "Max Translation: %.10f, %.10f, %.10f\n", MaxTranslation.x, MaxTranslation.y, MaxTranslation.z); + fprintf(OUTPUT, "===========================================================\n"); } -static inline void Print_Rotation_Statistics(Move_Statistics MoveStats, double3 MaxRotation) +static inline void Print_Rotation_Statistics(Move_Statistics MoveStats, double3 MaxRotation, FILE* OUTPUT) { if(MoveStats.CumRotationTotal == 0) return; - printf("=====================ROTATION MOVES========================\n"); - printf("Rotation Performed: %zu\n", MoveStats.CumRotationTotal); - printf("Rotation Accepted: %zu\n", MoveStats.CumRotationAccepted); - printf("Max Rotation: %.10f, %.10f, %.10f\n", MaxRotation.x, MaxRotation.y, MaxRotation.z); - printf("===========================================================\n"); + fprintf(OUTPUT, "=====================ROTATION MOVES========================\n"); + fprintf(OUTPUT, "Rotation Performed: %zu\n", MoveStats.CumRotationTotal > MoveStats.RotationTotal ? MoveStats.CumRotationTotal : MoveStats.RotationTotal); + fprintf(OUTPUT, "Rotation Accepted: %zu\n", MoveStats.CumRotationAccepted > MoveStats.RotationAccepted ? MoveStats.CumRotationAccepted : MoveStats.RotationAccepted); + fprintf(OUTPUT, "Max Rotation: %.10f, %.10f, %.10f\n", MaxRotation.x, MaxRotation.y, MaxRotation.z); + fprintf(OUTPUT, "===========================================================\n"); } -static inline void Print_SpecialRotation_Statistics(Move_Statistics MoveStats, double3 Max) +static inline void Print_SpecialRotation_Statistics(Move_Statistics MoveStats, double3 Max, FILE* OUTPUT) { if(MoveStats.SpecialRotationTotal == 0) return; - printf("=====================SPECIAL ROTATION MOVES========================\n"); - printf("Special Rotation Performed: %zu\n", MoveStats.SpecialRotationTotal); - printf("Special Rotation Accepted: %zu\n", MoveStats.SpecialRotationAccepted); - printf("Max Special Rotation: %.10f, %.10f, %.10f\n", Max.x, Max.y, Max.z); - printf("===========================================================\n"); + fprintf(OUTPUT, "=====================SPECIAL ROTATION MOVES========================\n"); + fprintf(OUTPUT, "Special Rotation Performed: %zu\n", MoveStats.SpecialRotationTotal); + fprintf(OUTPUT, "Special Rotation Accepted: %zu\n", MoveStats.SpecialRotationAccepted); + fprintf(OUTPUT, "Max Special Rotation: %.10f, %.10f, %.10f\n", Max.x, Max.y, Max.z); + fprintf(OUTPUT, "===========================================================\n"); } // Framework density @@ -63,13 +63,13 @@ static inline double FrameworkDensity(Components& SystemComponents, Boxsize& Box // Incrementally sum up the molecular weight for each component // The molecular weight here for framework components are per unit cell CellMass += SystemComponents.MolecularWeight[j] * NCell; - //printf("Framework component %zu, molar mass: %.5f\n", j, SystemComponents.MolecularWeight[j]); + //fprintf(SystemComponents.OUTPUT, "Framework component %zu, molar mass: %.5f\n", j, SystemComponents.MolecularWeight[j]); } - //printf("Framework total mass: %.5f\n", CellMass); + //fprintf(SystemComponents.OUTPUT, "Framework total mass: %.5f\n", CellMass); // Calculate framework density [kg/m^3] double rho = CellMass * 1.0e-3 / (Constants.Avogadro * Box.Volume * 1.0e-30); - printf("Framework Density: %.5f [kg/m^3]\n", rho); + fprintf(SystemComponents.OUTPUT, "Framework Density: %.5f [kg/m^3]\n", rho); // Return density return rho; @@ -94,20 +94,20 @@ static inline void Print_Widom_Statistics(Components& SystemComponents, Boxsize double2 totMu = {0.0, 0.0}; double2 totHenry = {0.0, 0.0}; double2 totFuga = {0.0, 0.0}; - printf("=====================Rosenbluth Summary=====================\n"); - printf("There are %zu blocks\n", SystemComponents.Nblock); + fprintf(SystemComponents.OUTPUT, "=====================Rosenbluth Summary=====================\n"); + fprintf(SystemComponents.OUTPUT, "There are %zu blocks\n", SystemComponents.Nblock); for(size_t i = 0; i < SystemComponents.Nblock; i++) { - printf("=====BLOCK %zu=====\n", i); - printf("Widom Performed: %.1f\n", MoveStats.Rosen[i].Total.z); + fprintf(SystemComponents.OUTPUT, "=====BLOCK %zu=====\n", i); + fprintf(SystemComponents.OUTPUT, "Widom Performed: %.1f\n", MoveStats.Rosen[i].Total.z); if(MoveStats.Rosen[i].Total.z > 0) { double AverageWr = 0.0; double AverageMu = 0.0; double AverageHenry = 0.0; double Fugacity = 0.0; ComputeFugacity(AverageWr, AverageMu, AverageHenry, Fugacity, Box, SystemComponents, MoveStats.Rosen[i].Total, Constants); - printf("(Total) Averaged Rosenbluth Weight: %.10f\n", AverageWr); - printf("(Total) Averaged Excess Mu: %.10f\n", AverageMu); - printf("(Total) Averaged Henry Coefficient: %.10f\n", AverageHenry); - printf("(Total) Converted to Fugacity: %.10f [Pascal], Temp: %.5f [K]\n", Fugacity, SystemComponents.Temperature); + fprintf(SystemComponents.OUTPUT, "(Total) Averaged Rosenbluth Weight: %.10f\n", AverageWr); + fprintf(SystemComponents.OUTPUT, "(Total) Averaged Excess Mu: %.10f\n", AverageMu); + fprintf(SystemComponents.OUTPUT, "(Total) Averaged Henry Coefficient: %.10f\n", AverageHenry); + fprintf(SystemComponents.OUTPUT, "(Total) Converted to Fugacity: %.10f [Pascal], Temp: %.5f [K]\n", Fugacity, SystemComponents.Temperature); totRosen.x += AverageWr; totRosen.y += AverageWr * AverageWr; totMu.x += AverageMu; totMu.y += AverageMu * AverageMu; totHenry.x += AverageHenry; totHenry.y += AverageHenry * AverageHenry; @@ -117,17 +117,17 @@ static inline void Print_Widom_Statistics(Components& SystemComponents, Boxsize { double AverageWr = 0.0; double AverageMu = 0.0; double AverageHenry = 0.0; double Fugacity = 0.0; ComputeFugacity(AverageWr, AverageMu, AverageHenry, Fugacity, Box, SystemComponents, MoveStats.Rosen[i].Insertion, Constants); - printf("(Insertion) Averaged Rosenbluth Weight: %.10f\n", AverageWr); - printf("(Insertion) Averaged Excess Mu: %.10f\n", AverageMu); - printf("(Insertion) Converted to Fugacity: %.10f [Pascal], Temp: %.5f [K]\n", Fugacity, SystemComponents.Temperature); + fprintf(SystemComponents.OUTPUT, "(Insertion) Averaged Rosenbluth Weight: %.10f\n", AverageWr); + fprintf(SystemComponents.OUTPUT, "(Insertion) Averaged Excess Mu: %.10f\n", AverageMu); + fprintf(SystemComponents.OUTPUT, "(Insertion) Converted to Fugacity: %.10f [Pascal], Temp: %.5f [K]\n", Fugacity, SystemComponents.Temperature); } if(MoveStats.Rosen[i].Deletion.z > 0) { double AverageWr = 0.0; double AverageMu = 0.0; double AverageHenry = 0.0; double Fugacity = 0.0; ComputeFugacity(AverageWr, AverageMu, AverageHenry, Fugacity, Box, SystemComponents, MoveStats.Rosen[i].Deletion, Constants); - printf("(Deletion) Averaged Rosenbluth Weight: %.10f\n", AverageWr); - printf("(Deletion) Averaged Excess Mu: %.10f\n", AverageMu); - printf("(Deletion) Converted to Fugacity: %.10f [Pascal], Temp: %.5f [K]\n", Fugacity, SystemComponents.Temperature); + fprintf(SystemComponents.OUTPUT, "(Deletion) Averaged Rosenbluth Weight: %.10f\n", AverageWr); + fprintf(SystemComponents.OUTPUT, "(Deletion) Averaged Excess Mu: %.10f\n", AverageMu); + fprintf(SystemComponents.OUTPUT, "(Deletion) Converted to Fugacity: %.10f [Pascal], Temp: %.5f [K]\n", Fugacity, SystemComponents.Temperature); } } @@ -150,49 +150,49 @@ static inline void Print_Widom_Statistics(Components& SystemComponents, Boxsize AvgBlockFuga.x = totFuga.x / (double) SystemComponents.Nblock; AvgBlockFuga.y = totFuga.y / (double) SystemComponents.Nblock; double FugaError = 2.0 * pow((AvgBlockFuga.y - AvgBlockFuga.x * AvgBlockFuga.x), 0.5); - printf("=========================AVERAGE========================\n"); - printf("Averaged Rosenbluth Weight: %.10f +/- %.10f\n", AvgBlockRosen.x, RosenError); - printf("Averaged Excess Chemical Potential: %.10f +/- %.10f\n", AvgBlockMu.x, MuError); - printf("Averaged Henry Coefficient [mol/kg/Pa]: %.10g +/- %.10g\n", AvgBlockHenry.x, HenryError); - printf("Averaged Fugacity: %.10f +/- %.10f\n", AvgBlockFuga.x, FugaError); + fprintf(SystemComponents.OUTPUT, "=========================AVERAGE========================\n"); + fprintf(SystemComponents.OUTPUT, "Averaged Rosenbluth Weight: %.10f +/- %.10f\n", AvgBlockRosen.x, RosenError); + fprintf(SystemComponents.OUTPUT, "Averaged Excess Chemical Potential: %.10f +/- %.10f\n", AvgBlockMu.x, MuError); + fprintf(SystemComponents.OUTPUT, "Averaged Henry Coefficient [mol/kg/Pa]: %.10g +/- %.10g\n", AvgBlockHenry.x, HenryError); + fprintf(SystemComponents.OUTPUT, "Averaged Fugacity: %.10f +/- %.10f\n", AvgBlockFuga.x, FugaError); } -static inline void Print_Swap_Statistics(Move_Statistics MoveStats) +static inline void Print_Swap_Statistics(Move_Statistics MoveStats, FILE* OUTPUT) { - printf("=====================SWAP MOVES=====================\n"); - printf("Insertion Performed: %zu\n", MoveStats.InsertionTotal); - printf("Insertion Accepted: %zu\n", MoveStats.InsertionAccepted); - printf("Deletion Performed: %zu\n", MoveStats.DeletionTotal); - printf("Deletion Accepted: %zu\n", MoveStats.DeletionAccepted); - printf("Reinsertion Performed: %zu\n", MoveStats.ReinsertionTotal); - printf("Reinsertion Accepted: %zu\n", MoveStats.ReinsertionAccepted); - printf("====================================================\n"); + fprintf(OUTPUT, "=====================SWAP MOVES=====================\n"); + fprintf(OUTPUT, "Insertion Performed: %zu\n", MoveStats.InsertionTotal); + fprintf(OUTPUT, "Insertion Accepted: %zu\n", MoveStats.InsertionAccepted); + fprintf(OUTPUT, "Deletion Performed: %zu\n", MoveStats.DeletionTotal); + fprintf(OUTPUT, "Deletion Accepted: %zu\n", MoveStats.DeletionAccepted); + fprintf(OUTPUT, "Reinsertion Performed: %zu\n", MoveStats.ReinsertionTotal); + fprintf(OUTPUT, "Reinsertion Accepted: %zu\n", MoveStats.ReinsertionAccepted); + fprintf(OUTPUT, "====================================================\n"); } static inline void Print_IdentitySwap_Statistics(Components& SystemComponents, size_t i) { - printf("=====================IDENTITY SWAP MOVES=====================\n"); + fprintf(SystemComponents.OUTPUT, "=====================IDENTITY SWAP MOVES=====================\n"); for(size_t j = 0; j < SystemComponents.NComponents.x; j++) { if(SystemComponents.Moves[i].TotalProb < 1e-10) continue; if(SystemComponents.Moves[i].IdentitySwapProb - SystemComponents.Moves[i].ReinsertionProb < 1e-10) continue; - if(j != i) printf("Identity Swap Performed, FROM [%s (%zu)] TO [%s (%zu)]: %zu (%zu Accepted)\n", SystemComponents.MoleculeName[i].c_str(), i, SystemComponents.MoleculeName[j].c_str(), j, SystemComponents.Moves[i].IdentitySwap_Total_TO[j], SystemComponents.Moves[i].IdentitySwap_Acc_TO[j]); + if(j != i) fprintf(SystemComponents.OUTPUT, "Identity Swap Performed, FROM [%s (%zu)] TO [%s (%zu)]: %zu (%zu Accepted)\n", SystemComponents.MoleculeName[i].c_str(), i, SystemComponents.MoleculeName[j].c_str(), j, SystemComponents.Moves[i].IdentitySwap_Total_TO[j], SystemComponents.Moves[i].IdentitySwap_Acc_TO[j]); } - printf("=============================================================\n"); + fprintf(SystemComponents.OUTPUT, "=============================================================\n"); } -static inline void Print_CBCF_Statistics(Move_Statistics MoveStats) +static inline void Print_CBCF_Statistics(Move_Statistics MoveStats, FILE* OUTPUT) { - printf("=====================CBCF SWAP MOVES================\n"); - printf("CBCF Performed: %zu\n", MoveStats.CBCFTotal); - printf("CBCF Accepted: %zu\n", MoveStats.CBCFAccepted); - printf("CBCF Insertion Performed: %zu\n", MoveStats.CBCFInsertionTotal); - printf("CBCF Insertion Accepted: %zu\n", MoveStats.CBCFInsertionAccepted); - printf("CBCF Lambda Performed: %zu\n", MoveStats.CBCFLambdaTotal); - printf("CBCF Lambda Accepted: %zu\n", MoveStats.CBCFLambdaAccepted); - printf("CBCF Deletion Performed: %zu\n", MoveStats.CBCFDeletionTotal); - printf("CBCF Deletion Accepted: %zu\n", MoveStats.CBCFDeletionAccepted); - printf("====================================================\n"); + fprintf(OUTPUT, "=====================CBCF SWAP MOVES================\n"); + fprintf(OUTPUT, "CBCF Performed: %zu\n", MoveStats.CBCFTotal); + fprintf(OUTPUT, "CBCF Accepted: %zu\n", MoveStats.CBCFAccepted); + fprintf(OUTPUT, "CBCF Insertion Performed: %zu\n", MoveStats.CBCFInsertionTotal); + fprintf(OUTPUT, "CBCF Insertion Accepted: %zu\n", MoveStats.CBCFInsertionAccepted); + fprintf(OUTPUT, "CBCF Lambda Performed: %zu\n", MoveStats.CBCFLambdaTotal); + fprintf(OUTPUT, "CBCF Lambda Accepted: %zu\n", MoveStats.CBCFLambdaAccepted); + fprintf(OUTPUT, "CBCF Deletion Performed: %zu\n", MoveStats.CBCFDeletionTotal); + fprintf(OUTPUT, "CBCF Deletion Accepted: %zu\n", MoveStats.CBCFDeletionAccepted); + fprintf(OUTPUT, "====================================================\n"); } //Xiaoyi's code about mass unit data// @@ -220,9 +220,9 @@ static inline std::vector ConvertMoleculetoMassMass(Components& SystemC // Incrementally sum up the molecular weight for each component size_t NCell = SystemComponents.NumberofUnitCells.x * SystemComponents.NumberofUnitCells.y * SystemComponents.NumberofUnitCells.z; CellMass += SystemComponents.MolecularWeight[j] * NCell; - printf("Framework component %zu, molar mass: %.5f\n", j, SystemComponents.MolecularWeight[j]); + fprintf(SystemComponents.OUTPUT, "Framework component %zu, molar mass: %.5f\n", j, SystemComponents.MolecularWeight[j]); } - printf("Framework total mass: %.5f\n", CellMass); + fprintf(SystemComponents.OUTPUT, "Framework total mass: %.5f\n", CellMass); // Calculate the ratio of the molecular weight of the current molecule to the total cell mass, scaled to milligrams/gram double MiligramPerGram = 1000.0*SystemComponents.MolecularWeight[i]/CellMass; @@ -276,9 +276,9 @@ static inline std::vector ConvertMoleculetoMolMass(Components& SystemCo // Incrementally sum up the molecular weight for each component // The molecular weight here for framework components are per unit cell CellMass += SystemComponents.MolecularWeight[j] * NCell; - printf("Framework component %zu, molar mass: %.5f\n", j, SystemComponents.MolecularWeight[j]); + fprintf(SystemComponents.OUTPUT, "Framework component %zu, molar mass: %.5f\n", j, SystemComponents.MolecularWeight[j]); } - printf("Framework total mass: %.5f\n", CellMass); + fprintf(SystemComponents.OUTPUT, "Framework total mass: %.5f\n", CellMass); // Calculate the ratio of moles per kilogram based on the unit cell mass double MolPerKilogram = 1000.0/CellMass; @@ -318,13 +318,10 @@ static inline std::vector ConvertMoleculetoMassVolume(Components& Syste int NMol_In_Def = SystemComponents.NumberofUnitCells.x * SystemComponents.NumberofUnitCells.y * SystemComponents.NumberofUnitCells.z; // Print the total number of unit cells (for debugging or informational purposes) - printf("Total Unit Cells %d \n", NMol_In_Def); - - // Retrieve the volume of the simulation box - double Volume = Sims.Box.Volume; + fprintf(SystemComponents.OUTPUT, "Total Unit Cells %d \n", NMol_In_Def); // Calculate the ratio of grams per liter, factoring in the number of unit cells, molecular weight, volume, and Avogadro's number - double GramPerLiter = SystemComponents.MolecularWeight[i]*10000/Volume/6.0221408; + double GramPerLiter = SystemComponents.MolecularWeight[i]*10000/6.0221408; // Loop through each block of the input for(size_t i = 0; i < Nblock; i++) @@ -392,7 +389,7 @@ void Calculate_Overall_Averages_MoveEnergy(Components& SystemComponents, int Blo SystemComponents.AverageEnergy_Errorbar = sqrt_MoveEnergy(AverageEnergy_SQ - SystemComponents.AverageEnergy * SystemComponents.AverageEnergy) * 2.0; } -static inline void Print_Values(std::vector& Array, int Cycles, int Blocksize, size_t Nblock) +static inline void Print_Values(std::vector& Array, int Cycles, int Blocksize, size_t Nblock, FILE* OUTPUT) { double OverallAverage = 0.0; double OverallSQAverage = 0.0; @@ -407,11 +404,11 @@ static inline void Print_Values(std::vector& Array, int Cycles, int Blo Average /= Blocksize; SQAverage /= Blocksize; double Errorbar = 2.0 * pow((SQAverage - Average * Average), 0.5); - printf("BLOCK [%zu], Blocksize: %i, Average: %.5f, ErrorBar: %.5f\n", i, Blocksize, Average, Errorbar); + fprintf(OUTPUT, "BLOCK [%zu], Blocksize: %i, Average: %.5f, ErrorBar: %.5f\n", i, Blocksize, Average, Errorbar); OverallAverage += Average; OverallSQAverage += Average * Average; } - printf("Overall: Average: %.5f, ErrorBar: %.5f\n", OverallAverage/Nblock, 2.0 * pow((OverallSQAverage/Nblock - OverallAverage/Nblock * OverallAverage/Nblock), 0.5)); + fprintf(OUTPUT, "Overall: Average: %.5f, ErrorBar: %.5f\n", OverallAverage/Nblock, 2.0 * pow((OverallSQAverage/Nblock - OverallAverage/Nblock * OverallAverage/Nblock), 0.5)); } ///////////////////////////////////////////// @@ -486,64 +483,68 @@ static inline void Print_HeatOfAdsorption(Components& SystemComponents, int Cycl double OverallHeatOfAdsorption = 0.0; double OverallSQHeatOfAdsorption = 0.0; size_t adjust_compi = compi - SystemComponents.NComponents.y; //for matrix, shift by framework component - printf("COMPONENT [%zu] (%s)\n", compi, SystemComponents.MoleculeName[compi].c_str()); + fprintf(SystemComponents.OUTPUT, "COMPONENT [%zu] (%s)\n", compi, SystemComponents.MoleculeName[compi].c_str()); for(size_t i = 0; i < Nblock; i++) { - printf("BLOCK [%zu], Blocksize: %i, Average: %.5f\n", i, Blocksize, HeatOfAdsorption[adjust_compi][i]); + fprintf(SystemComponents.OUTPUT, "BLOCK [%zu], Blocksize: %i, Average: %.5f\n", i, Blocksize, HeatOfAdsorption[adjust_compi][i]); OverallHeatOfAdsorption += HeatOfAdsorption[adjust_compi][i]; OverallSQHeatOfAdsorption += HeatOfAdsorption[adjust_compi][i] * HeatOfAdsorption[adjust_compi][i]; } - printf("Overall: Average: %.5f, ErrorBar: %.5f\n", OverallHeatOfAdsorption/Nblock, 2.0 * pow((OverallSQHeatOfAdsorption/Nblock - OverallHeatOfAdsorption/Nblock * OverallHeatOfAdsorption/Nblock), 0.5)); - printf("-----------------------------\n"); + fprintf(SystemComponents.OUTPUT, "Overall: Average: %.5f, ErrorBar: %.5f\n", OverallHeatOfAdsorption/Nblock, 2.0 * pow((OverallSQHeatOfAdsorption/Nblock - OverallHeatOfAdsorption/Nblock * OverallHeatOfAdsorption/Nblock), 0.5)); + fprintf(SystemComponents.OUTPUT, "-----------------------------\n"); } } static inline void Print_Averages(Components& SystemComponents, int Cycles, int Blocksize, Simulations& Sims, Units& Constants) { - printf("============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) =========\n"); + fprintf(SystemComponents.OUTPUT, "============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) =========\n"); Print_HeatOfAdsorption(SystemComponents, Cycles, Blocksize, SystemComponents.Nblock, Constants); - printf("==============================================================\n"); + fprintf(SystemComponents.OUTPUT, "==============================================================\n"); - printf("=================== BLOCK AVERAGES (LOADING: # MOLECULES)=============\n"); + fprintf(SystemComponents.OUTPUT, "=================== BLOCK AVERAGES (LOADING: # MOLECULES)=============\n"); for(size_t i = 0; i < SystemComponents.NComponents.x; i++) { - printf("COMPONENT [%zu] (%s)\n", i, SystemComponents.MoleculeName[i].c_str()); + fprintf(SystemComponents.OUTPUT, "COMPONENT [%zu] (%s)\n", i, SystemComponents.MoleculeName[i].c_str()); std::vectorTemp = SystemComponents.Moves[i].MolAverage; - Print_Values(Temp, Cycles, Blocksize, SystemComponents.Nblock); - printf("----------------------------------------------------------\n"); + Print_Values(Temp, Cycles, Blocksize, SystemComponents.Nblock, SystemComponents.OUTPUT); + fprintf(SystemComponents.OUTPUT, "----------------------------------------------------------\n"); } - printf("======================================================================\n"); + fprintf(SystemComponents.OUTPUT, "======================================================================\n"); - printf("=====================BLOCK AVERAGES (LOADING: mg/g)=============\n"); + fprintf(SystemComponents.OUTPUT, "=====================BLOCK AVERAGES (LOADING: mg/g)=============\n"); for(size_t i = 0; i < SystemComponents.NComponents.x; i++) { - printf("COMPONENT [%zu] (%s)\n", i, SystemComponents.MoleculeName[i].c_str()); + fprintf(SystemComponents.OUTPUT, "COMPONENT [%zu] (%s)\n", i, SystemComponents.MoleculeName[i].c_str()); std::vectorTemp = SystemComponents.Moves[i].MolAverage; std::vectorMMTemp = ConvertMoleculetoMassMass(SystemComponents, i, Temp, SystemComponents.Nblock); - Print_Values(MMTemp, Cycles, Blocksize, SystemComponents.Nblock); - printf("----------------------------------------------------------\n"); + Print_Values(MMTemp, Cycles, Blocksize, SystemComponents.Nblock, SystemComponents.OUTPUT); + fprintf(SystemComponents.OUTPUT, "----------------------------------------------------------\n"); } - printf("==============================================================\n"); - printf("=====================BLOCK AVERAGES (LOADING: mol/kg)=============\n"); + fprintf(SystemComponents.OUTPUT, "==============================================================\n"); + fprintf(SystemComponents.OUTPUT, "=====================BLOCK AVERAGES (LOADING: mol/kg)=============\n"); for(size_t i = 0; i < SystemComponents.NComponents.x; i++) { - printf("COMPONENT [%zu] (%s)\n", i, SystemComponents.MoleculeName[i].c_str()); + fprintf(SystemComponents.OUTPUT, "COMPONENT [%zu] (%s)\n", i, SystemComponents.MoleculeName[i].c_str()); std::vectorTemp = SystemComponents.Moves[i].MolAverage; std::vectorMMTemp = ConvertMoleculetoMolMass(SystemComponents, i, Temp, SystemComponents.Nblock); - Print_Values(MMTemp, Cycles, Blocksize, SystemComponents.Nblock); - printf("----------------------------------------------------------\n"); + Print_Values(MMTemp, Cycles, Blocksize, SystemComponents.Nblock, SystemComponents.OUTPUT); + fprintf(SystemComponents.OUTPUT, "----------------------------------------------------------\n"); } - printf("==============================================================\n"); - printf("=====================BLOCK AVERAGES (LOADING: g/L)=============\n"); - for(size_t i = 0; i < SystemComponents.NComponents.x; i++) + fprintf(SystemComponents.OUTPUT, "==============================================================\n"); + fprintf(SystemComponents.OUTPUT, "=====================BLOCK AVERAGES (LOADING: g/L)=============\n"); + for(size_t i = SystemComponents.NComponents.y; i < SystemComponents.NComponents.x; i++) { - printf("COMPONENT [%zu] (%s)\n", i, SystemComponents.MoleculeName[i].c_str()); - std::vectorTemp = SystemComponents.Moves[i].MolAverage; - std::vectorMMTemp = ConvertMoleculetoMassVolume(SystemComponents, i, Temp, SystemComponents.Nblock,Sims); - Print_Values(MMTemp, Cycles, Blocksize, SystemComponents.Nblock); - printf("----------------------------------------------------------\n"); + fprintf(SystemComponents.OUTPUT, "COMPONENT [%zu] (%s)\n", i, SystemComponents.MoleculeName[i].c_str()); + std::vectorMMTemp = ConvertMoleculetoMassVolume(SystemComponents, i, SystemComponents.DensityPerComponent[i], SystemComponents.Nblock,Sims); + Print_Values(MMTemp, Cycles, Blocksize, SystemComponents.Nblock, SystemComponents.OUTPUT); + fprintf(SystemComponents.OUTPUT, "----------------------------------------------------------\n"); } - printf("==============================================================\n"); + fprintf(SystemComponents.OUTPUT, "==============================================================\n"); + fprintf(SystemComponents.OUTPUT, "=====================BLOCK AVERAGES (VOLUME Å^3)================\n"); + std::vectorTemp = SystemComponents.VolumeAverage; + Print_Values(Temp, Cycles, Blocksize, SystemComponents.Nblock, SystemComponents.OUTPUT); + fprintf(SystemComponents.OUTPUT, "----------------------------------------------------------\n"); + fprintf(SystemComponents.OUTPUT, "==============================================================\n"); } static inline void Gather_Averages_Types(std::vector& Array, double init_value, double running_value, int Cycles, int Blocksize, size_t Nblock) @@ -575,14 +576,14 @@ static inline void PrintAllStatistics(Components& SystemComponents, Simulations& for(size_t comp = 0; comp < SystemComponents.NComponents.x; comp++) { if(SystemComponents.Moves[comp].TotalProb < 1e-10) continue; - printf("======================== MOVE STATISTICS FOR COMPONENT [%zu] (%s) ========================\n", comp,SystemComponents.MoleculeName[comp].c_str()); - Print_Translation_Statistics(SystemComponents.Moves[comp], SystemComponents.MaxTranslation[comp]); - Print_Rotation_Statistics(SystemComponents.Moves[comp], SystemComponents.MaxRotation[comp]); - Print_SpecialRotation_Statistics(SystemComponents.Moves[comp], SystemComponents.MaxSpecialRotation[comp]); - Print_Swap_Statistics(SystemComponents.Moves[comp]); + fprintf(SystemComponents.OUTPUT, "======================== MOVE STATISTICS FOR COMPONENT [%zu] (%s) ========================\n", comp,SystemComponents.MoleculeName[comp].c_str()); + Print_Translation_Statistics(SystemComponents.Moves[comp], SystemComponents.MaxTranslation[comp], SystemComponents.OUTPUT); + Print_Rotation_Statistics(SystemComponents.Moves[comp], SystemComponents.MaxRotation[comp], SystemComponents.OUTPUT); + Print_SpecialRotation_Statistics(SystemComponents.Moves[comp], SystemComponents.MaxSpecialRotation[comp], SystemComponents.OUTPUT); + Print_Swap_Statistics(SystemComponents.Moves[comp], SystemComponents.OUTPUT); Print_IdentitySwap_Statistics(SystemComponents, comp); - if(SystemComponents.hasfractionalMolecule[comp]) Print_CBCF_Statistics(SystemComponents.Moves[comp]); - printf("================================================================================================\n"); + if(SystemComponents.hasfractionalMolecule[comp]) Print_CBCF_Statistics(SystemComponents.Moves[comp], SystemComponents.OUTPUT); + fprintf(SystemComponents.OUTPUT, "================================================================================================\n"); } if(SimulationMode == PRODUCTION) { @@ -590,13 +591,31 @@ static inline void PrintAllStatistics(Components& SystemComponents, Simulations& } } -static inline void PrintGibbs(Gibbs& GibbsStatistics) +static inline void PrintSystemMoves(Variables& Var) { - printf("=====================GIBBS MONTE CARLO STATISTICS=====================\n"); - printf("GIBBS VOLUME MOVE ATTEMPTS: %zu\n", (size_t) GibbsStatistics.GibbsBoxStats.x); - printf("GIBBS VOLUME MOVE ACCEPTED: %zu\n", (size_t) GibbsStatistics.GibbsBoxStats.y); - printf("GIBBS VOLUME MOVE TOOK : %.5f [seconds]\n", GibbsStatistics.GibbsTime); - printf("GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: %zu\n", (size_t) GibbsStatistics.GibbsXferStats.x); - printf("GIBBS PARTICLE TRANSFER MOVE ACCEPTED: %zu\n", (size_t) GibbsStatistics.GibbsXferStats.y); - printf("======================================================================\n"); + for(size_t i = 0; i < Var.SystemComponents.size(); i++) + { + Gibbs& GibbsStatistics = Var.GibbsStatistics; + if(GibbsStatistics.DoGibbs) + { + fprintf(Var.SystemComponents[i].OUTPUT, "=====================GIBBS MONTE CARLO STATISTICS=====================\n"); + fprintf(Var.SystemComponents[i].OUTPUT, "GIBBS VOLUME MOVE ATTEMPTS: %zu\n", GibbsStatistics.TotalGibbsBoxStats.x > GibbsStatistics.GibbsBoxStats.x ? (size_t) GibbsStatistics.TotalGibbsBoxStats.x : (size_t) GibbsStatistics.GibbsBoxStats.x); + fprintf(Var.SystemComponents[i].OUTPUT, "GIBBS VOLUME MOVE ACCEPTED: %zu\n", GibbsStatistics.TotalGibbsBoxStats.y > GibbsStatistics.GibbsBoxStats.y ? (size_t) GibbsStatistics.TotalGibbsBoxStats.y : (size_t) GibbsStatistics.GibbsBoxStats.y); + fprintf(Var.SystemComponents[i].OUTPUT, "GIBBS VOLUME MOVE TOOK : %.5f [seconds]\n", GibbsStatistics.GibbsTime); + fprintf(Var.SystemComponents[i].OUTPUT, "GIBBS PARTICLE TRANSFER MOVE ATTEMPTS: %zu\n", (size_t) GibbsStatistics.GibbsXferStats.x); + fprintf(Var.SystemComponents[i].OUTPUT, "GIBBS PARTICLE TRANSFER MOVE ACCEPTED: %zu\n", (size_t) GibbsStatistics.GibbsXferStats.y); + fprintf(Var.SystemComponents[i].OUTPUT, "======================================================================\n"); + } + if(Var.SystemComponents[i].PerformVolumeMove && (Var.SystemComponents[i].VolumeMoveTotalAttempts > 0 || Var.SystemComponents[i].VolumeMoveAttempts > 0)) + { + fprintf(Var.SystemComponents[i].OUTPUT, "=====================VOLUME MOVE STATISTICS for BOX [%zu]=====================\n", i); + size_t move_performed = Var.SystemComponents[i].VolumeMoveAttempts > Var.SystemComponents[i].VolumeMoveTotalAttempts ? Var.SystemComponents[i].VolumeMoveAttempts : Var.SystemComponents[i].VolumeMoveTotalAttempts; + size_t move_accepted = Var.SystemComponents[i].VolumeMoveAccepted > Var.SystemComponents[i].VolumeMoveTotalAccepted ? Var.SystemComponents[i].VolumeMoveAccepted : Var.SystemComponents[i].VolumeMoveTotalAccepted; + fprintf(Var.SystemComponents[i].OUTPUT, "VOLUME MOVE ATTEMPTS: %zu\n", move_performed); + fprintf(Var.SystemComponents[i].OUTPUT, "VOLUME MOVE ACCEPTED: %zu\n", move_accepted); + fprintf(Var.SystemComponents[i].OUTPUT, "VOLUME MOVE MAX CHANGE: %.5f\n", Var.SystemComponents[i].VolumeMoveMaxChange); + fprintf(Var.SystemComponents[i].OUTPUT, "VOLUME MOVE TOOK : %.5f [seconds]\n", Var.SystemComponents[i].VolumeMoveTime); + fprintf(Var.SystemComponents[i].OUTPUT, "======================================================================\n"); + } + } } diff --git a/src_clean/read_data.cpp b/src_clean/read_data.cpp index 312ebd1..a41b6c2 100644 --- a/src_clean/read_data.cpp +++ b/src_clean/read_data.cpp @@ -230,26 +230,17 @@ void read_number_of_sims_from_input(size_t *NumSims, bool *SingleSim) file.close(); } -void read_simulation_input(bool *UseGPUReduction, bool *Useflag, bool *noCharges, int *InitializationCycles, int *EquilibrationCycles, int *ProductionCycles, size_t *NumberOfTrialPositions, size_t *NumberOfTrialOrientations, double *Pressure, double *Temperature, size_t *AllocateSize, bool *ReadRestart, int *RANDOMSEED, bool *SameFrameworkEverySimulation, int3& NumberOfComponents) +void read_simulation_input(Variables& Vars, bool *ReadRestart, bool *SameFrameworkEverySimulation) { - bool tempGPU = false; bool tempflag = false; bool nochargeflag = true; //Ignore the changes if the chargemethod is not specified - //bool tempDualPrecision = false; - bool tempRestart = false; //Whether we read restart file or not - int initializationcycles=1; int equilibrationcycles=0; int productioncycles=0; - size_t widom = 8; - double temp = 0.0; std::vector termsScannedLined{}; std::string str; std::ifstream file("simulation.input"); - int counter=0; size_t tempallocspace=0; size_t widom_orientation = 8; - double pres = 0.0; + int counter=0; size_t tempNComp = 0; - - // Zhao's note: setup random seed in this function // - double randomseed = 0.0; + int3& NComponents = Vars.TempComponents.NComponents; bool tempSameFrameworkEverySimulation = true; bool tempSeparateFramework = false; @@ -262,7 +253,7 @@ void read_simulation_input(bool *UseGPUReduction, bool *Useflag, bool *noCharges Split_Tab_Space(termsScannedLined, str); if(caseInSensStringCompare(termsScannedLined[1], "yes")) { - tempGPU = true; + Vars.TempWidom.UseGPUReduction = true; } } if (str.find("Useflag", 0) != std::string::npos) @@ -270,51 +261,51 @@ void read_simulation_input(bool *UseGPUReduction, bool *Useflag, bool *noCharges Split_Tab_Space(termsScannedLined, str); if(caseInSensStringCompare(termsScannedLined[1], "yes")) { - tempflag = true; + Vars.TempWidom.Useflag = true; } } if (str.find("RandomSeed", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - randomseed = std::stoi(termsScannedLined[1]); - printf("Random Seed is %d\n", randomseed); + Vars.Random.RANDOMSEED = std::stoi(termsScannedLined[1]); + printf("Random Seed is %d\n", Vars.Random.RANDOMSEED); } if (str.find("AdsorbateAllocateSpace", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - sscanf(termsScannedLined[1].c_str(), "%zu", &tempallocspace); - printf("Allocate space for adsorbate is %zu\n", tempallocspace); + sscanf(termsScannedLined[1].c_str(), "%zu", &Vars.Allocate_space_Adsorbate); + printf("Allocate space for adsorbate is %zu\n", Vars.Allocate_space_Adsorbate); } if (str.find("NumberOfInitializationCycles", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - sscanf(termsScannedLined[1].c_str(), "%d", &initializationcycles); + sscanf(termsScannedLined[1].c_str(), "%d", &Vars.NumberOfInitializationCycles); //printf("line is %u, there are %zu Framework Atoms\n", counter, NumberFrameworkAtom); } if (str.find("NumberOfEquilibrationCycles", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - sscanf(termsScannedLined[1].c_str(), "%d", &equilibrationcycles); + sscanf(termsScannedLined[1].c_str(), "%d", &Vars.NumberOfEquilibrationCycles); //printf("line is %u, there are %zu Framework Atoms\n", counter, NumberFrameworkAtom); } if (str.find("NumberOfProductionCycles", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - sscanf(termsScannedLined[1].c_str(), "%d", &productioncycles); + sscanf(termsScannedLined[1].c_str(), "%d", &Vars.NumberOfProductionCycles); //printf("line is %u, there are %zu Framework Atoms\n", counter, NumberFrameworkAtom); } if (str.find("NumberOfTrialPositions", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - sscanf(termsScannedLined[1].c_str(), "%zu", &widom); + sscanf(termsScannedLined[1].c_str(), "%zu", &Vars.TempWidom.NumberWidomTrials); //printf("line is %u, there are %zu Framework Atoms\n", counter, NumberFrameworkAtom); } if (str.find("NumberOfTrialOrientations", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - sscanf(termsScannedLined[1].c_str(), "%zu", &widom_orientation); + sscanf(termsScannedLined[1].c_str(), "%zu", &Vars.TempWidom.NumberWidomTrialsOrientations); //printf("line is %u, there are %zu Framework Atoms\n", counter, NumberFrameworkAtom); } //Zhao's note: Move it somewhere else// @@ -326,21 +317,12 @@ void read_simulation_input(bool *UseGPUReduction, bool *Useflag, bool *noCharges if (str.find("Pressure", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - pres=std::stod(termsScannedLined[1]); + Vars.TempComponents.Pressure=std::stod(termsScannedLined[1]); } if (str.find("Temperature", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - temp=std::stod(termsScannedLined[1]); - } - if (str.find("ChargeMethod", 0) != std::string::npos) - { - Split_Tab_Space(termsScannedLined, str); - if(caseInSensStringCompare(termsScannedLined[1], "Ewald")) - { - nochargeflag = false; - printf("USE EWALD SUMMATION FOR CHARGE\n"); - } + Vars.TempComponents.Temperature=std::stod(termsScannedLined[1]); } if (str.find("RestartFile", 0) != std::string::npos) { @@ -384,27 +366,21 @@ void read_simulation_input(bool *UseGPUReduction, bool *Useflag, bool *noCharges if(str.find("NumberofFrameworkComponents", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); - NumberOfComponents.y = std::stoi(termsScannedLined[1]); - printf("THERE ARE %zu SEPARATE FRAMEWORK COMPONENTS\n", NumberOfComponents.y); + NComponents.y = std::stoi(termsScannedLined[1]); + printf("THERE ARE %zu SEPARATE FRAMEWORK COMPONENTS\n", NComponents.y); } } if(counter>200) break; } - *UseGPUReduction=tempGPU; *Useflag=tempflag; *noCharges = nochargeflag; - *InitializationCycles=initializationcycles; *EquilibrationCycles=equilibrationcycles; *ProductionCycles=productioncycles; - *NumberOfTrialPositions=widom; *NumberOfTrialOrientations=widom_orientation; - *Pressure = pres; *Temperature = temp; - *AllocateSize = tempallocspace; *ReadRestart = tempRestart; - *RANDOMSEED = randomseed; *SameFrameworkEverySimulation = tempSameFrameworkEverySimulation; - NumberOfComponents.z = tempNComp; //z component is the adsorbate components// - NumberOfComponents.x = tempNComp + NumberOfComponents.y; - //printf("Finished Checking Number of Components, There are %zu framework, %zu Adsorbates, %zu total Components\n", NumberOfComponents.y, NumberOfComponents.z, NumberOfComponents.x); + NComponents.z = tempNComp; //z component is the adsorbate components// + NComponents.x = tempNComp + NComponents.y; + //printf("Finished Checking Number of Components, There are %zu framework, %zu Adsorbates, %zu total Components\n", NComponents.y, NComponents.z, NComponents.x); file.close(); } -void read_Gibbs_and_Cycle_Stats(Gibbs& GibbsStatistics, bool& SetMaxStep, size_t& MaxStepPerCycle) +void read_Gibbs_and_Cycle_Stats(Variables& Vars, bool& SetMaxStep, size_t& MaxStepPerCycle) { size_t counter = 0; double temp = 0.0; @@ -421,18 +397,18 @@ void read_Gibbs_and_Cycle_Stats(Gibbs& GibbsStatistics, bool& SetMaxStep, size_t temp=std::stod(termsScannedLined[1]); if(temp > 0) { - GibbsStatistics.DoGibbs = true; - GibbsStatistics.GibbsBoxProb = temp; + Vars.GibbsStatistics.DoGibbs = true; + Vars.GibbsStatistics.GibbsBoxProb = temp; } } - if (str.find("GibbsSwapProbability", 0) != std::string::npos) + if (str.find("NPTVolumeChangeProbability", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); temp=std::stod(termsScannedLined[1]); if(temp > 0) { - GibbsStatistics.DoGibbs = true; - GibbsStatistics.GibbsXferProb = temp; + Vars.TempComponents.PerformVolumeMove = true; + Vars.TempComponents.VolumeMoveProbability = temp; } } if (str.find("UseMaxStep", 0) != std::string::npos) @@ -448,7 +424,14 @@ void read_Gibbs_and_Cycle_Stats(Gibbs& GibbsStatistics, bool& SetMaxStep, size_t Split_Tab_Space(termsScannedLined, str); sscanf(termsScannedLined[1].c_str(), "%zu", &MaxStepPerCycle); if(MaxStepPerCycle == 0) throw std::runtime_error("Max Steps per Cycle must be greater than ZERO!"); - } + } + + if (str.find("StructureFactor_Multiplier", 0) != std::string::npos) + { + Split_Tab_Space(termsScannedLined, str); + sscanf(termsScannedLined[1].c_str(), "%zu", &Vars.StructureFactor_Multiplier); + } + if(counter>200) break; } if(SetMaxStep) @@ -459,25 +442,34 @@ void read_Gibbs_and_Cycle_Stats(Gibbs& GibbsStatistics, bool& SetMaxStep, size_t { printf("Running Cycles in the Normal Way\n"); } - GibbsStatistics.GibbsBoxStats = {0.0, 0.0}; - GibbsStatistics.GibbsXferStats = {0.0, 0.0}; + Vars.GibbsStatistics.GibbsBoxStats = {0, 0}; + Vars.GibbsStatistics.GibbsXferStats = {0, 0}; file.close(); } -void read_FFParams_from_input(ForceField& FF, double& precision) +void read_FFParams_from_input(Input_Container& Input) { std::vector termsScannedLined{}; std::string str; double tempOverlap = 1.0e6; double tempvdwcut = 12.0; double tempcoulcut = 12.0; double tempprecision = 1.0e-6; + bool tempnoCharges = true; //double tempalpha = 0.26506; //Zhao's note: here we used alpha equal to the preset value from raspa3. Need to revisit RASPA-2 for the exact calculation of alpha. - std::vector Cell(5); //Zhao's note: Using the heuresitic equation for converting Ewald Precision to alpha. std::ifstream file("simulation.input"); while (std::getline(file, str)) { + if (str.find("ChargeMethod", 0) != std::string::npos) + { + Split_Tab_Space(termsScannedLined, str); + if(caseInSensStringCompare(termsScannedLined[1], "Ewald")) + { + tempnoCharges = false; + printf("USE EWALD SUMMATION FOR CHARGE\n"); + } + } if (str.find("OverlapCriteria", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); @@ -504,21 +496,22 @@ void read_FFParams_from_input(ForceField& FF, double& precision) Split_Tab_Space(termsScannedLined, str); if(caseInSensStringCompare(termsScannedLined[1], "LJ_And_Real_Biasing")) { - FF.VDWRealBias = true; //By default, it is using LJ + Real Biasing + Input.VDWRealBias = true; //By default, it is using LJ + Real Biasing } else if(caseInSensStringCompare(termsScannedLined[1], "LJ_Biasing")) { - FF.VDWRealBias = false; + Input.VDWRealBias = false; } } if (str.find("Component", 0) != std::string::npos) //When it reads component, skip// break; } //read FF array - FF.OverlapCriteria = tempOverlap; - FF.CutOffVDW = tempvdwcut*tempvdwcut; - FF.CutOffCoul = tempcoulcut*tempcoulcut; - precision = tempprecision; + Input.OverlapCriteria = tempOverlap; + Input.CutOffVDW = tempvdwcut*tempvdwcut; + Input.CutOffCoul = tempcoulcut*tempcoulcut; + Input.EwaldPrecision = tempprecision; + Input.noCharges = tempnoCharges; file.close(); } @@ -745,18 +738,19 @@ double Mixing_rule_Sigma(double sig1, double sig2) } //Zhao's note: read force field definition first, then read pseudo-atoms //The type numbering is determined in here, then used in pseudo_atoms.def -void ForceFieldParser(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) +//void ForceFieldParser(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) +void ForceFieldParser(Input_Container& Input, PseudoAtomDefinitions& PseudoAtom) { + Input.AtomFF = std::vector(); std::string scannedLine; std::string str; std::vector termsScannedLined{}; size_t counter = 0; std::ifstream FFMixfile("force_field_mixing_rules.def"); size_t NumberOfDefinitions = 0; - bool shifted = false; bool tail = false; //Temporary vectors for storing the data - std::vectorEpsilon; std::vectorSigma; // Some other temporary values - double ep = 0.0; double sig = 0.0; + bool shifted = false; bool tail = false; + Atom_FF AtomFF; //placeholder for temp values to push back// printf("------------------PARSING FORCE FIELD MIXING RULES----------------\n"); // First read the pseudo atom file while (std::getline(FFMixfile, str)) @@ -773,7 +767,6 @@ void ForceFieldParser(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) if(termsScannedLined[0] == "yes") { tail = true; //Zhao's note: not implemented - throw std::runtime_error("Tail correction not implemented YET..."); } } else if(counter == 5) // read number of force field definitions @@ -787,62 +780,46 @@ void ForceFieldParser(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) { printf("%s\n", str.c_str()); Split_Tab_Space(termsScannedLined, str); + PseudoAtom.Name.push_back(termsScannedLined[0]); - ep = std::stod(termsScannedLined[2]); - sig= std::stod(termsScannedLined[3]); - Epsilon.push_back(ep); - Sigma.push_back(sig); + + AtomFF.Name = termsScannedLined[0]; + AtomFF.epsilon = std::stod(termsScannedLined[2]); + AtomFF.sigma = std::stod(termsScannedLined[3]); + AtomFF.shift = shifted; + AtomFF.tail = tail; + + Input.AtomFF.push_back(AtomFF); } counter++; if(counter==7+NumberOfDefinitions) break; //in case there are extra empty rows, Zhao's note: I am skipping the mixing rule, assuming Lorentz-Berthelot } printf("------------------------------------------------------------------\n"); - //Do mixing rule (assuming Lorentz-Berthelot) - //Declare some temporary arrays - std::vectorMix_Epsilon; std::vectorMix_Sigma; std::vectorMix_Shift; - std::vectorMix_Z; //temporary third array - std::vectorMix_Type; //Force Field Type (Zhao's note: assuming zero, which is Lennard-Jones) - double temp_ep = 0.0; double temp_sig = 0.0; - for(size_t i = 0; i < NumberOfDefinitions; i++) - { - for(size_t j = 0; j < NumberOfDefinitions; j++) - { - temp_ep = Mixing_Rule_Epsilon(Epsilon[i], Epsilon[j])/1.20272430057; //Zhao's note: caveat here: need to do full energy conversion - temp_sig= Mixing_rule_Sigma(Sigma[i], Sigma[j]); - Mix_Epsilon.push_back(temp_ep); - Mix_Sigma.push_back(temp_sig); - if(shifted) - { - Mix_Shift.push_back(Get_Shifted_Value(temp_ep, temp_sig, FF.CutOffVDW)); - } - else - { - Mix_Shift.push_back(0.0); - } - if(tail){ - throw std::runtime_error("Tail correction not implemented YET in force_field_mixing_rules.def, use the overwritting file force_field.def instead...");} - Mix_Z.push_back(0.0); - Mix_Type.push_back(0); - } - } - //For checking if mixing rule terms are correct// - printf("----- MIXED VDW PARAMETERS -----\n"); - for(size_t i = 0; i < Mix_Shift.size(); i++) - { - size_t ii = i/NumberOfDefinitions; size_t jj = i%NumberOfDefinitions; - if(ii <= jj) printf("i: %zu, ii: %zu, jj: %zu, Name_i: %s, Name_j: %s, ep: %.10f, sig: %.10f, shift: %.10f\n", i,ii,jj,PseudoAtom.Name[ii].c_str(), PseudoAtom.Name[jj].c_str(), Mix_Epsilon[i], Mix_Sigma[i], Mix_Shift[i]); - } - printf("----- END OF MIXED VDW PARAMETERS -----\n"); - - FF.epsilon = convert1DVectortoArray(Mix_Epsilon); - FF.sigma = convert1DVectortoArray(Mix_Sigma); - FF.z = convert1DVectortoArray(Mix_Z); - FF.shift = convert1DVectortoArray(Mix_Shift); - FF.FFType = convert1DVectortoArray(Mix_Type); - FF.size = NumberOfDefinitions; FFMixfile.close(); } +static inline double GetTailCorrectionValue(double epsilon, double sigma, double cutoff) +{ + //double scaling = 1.0; Zhao's note: Need more care about fractional molecules with tail corrections + double arg1 = epsilon; + double arg2 = sigma * sigma * sigma; + double rr = sqrt(cutoff); + double term1= pow(arg2, 4) / (9.0 * pow(rr, 9)); //sigma^12/(9*r^9) + double term2= pow(arg2, 2) / (3.0 * pow(rr, 3)); //sigma^6 /(3*r^3) + double val = 16.0 * 3.14159265358979323846 / 2.0 * arg1 * (term1 - term2); + return val; +} + +static inline void PrepareTailCorrection(size_t i, size_t j, size_t NPseudoAtoms, std::vector& TempTail, std::vector& Mix_Epsilon, std::vector& Mix_Sigma, double cutoff) +{ + size_t IJ_Forward = i * NPseudoAtoms + j; + size_t IJ_Reverse = j * NPseudoAtoms + i; + TempTail[IJ_Forward].UseTail= true; + TempTail[IJ_Forward].Energy = GetTailCorrectionValue(Mix_Epsilon[IJ_Forward], Mix_Sigma[IJ_Forward], cutoff); + if(i!=j) TempTail[IJ_Reverse] = TempTail[IJ_Forward]; + printf("TypeI: %zu, TypeJ: %zu, NPseudoAtoms: %zu, Energy: %.5f\n", i, j, NPseudoAtoms, TempTail[IJ_Forward].Energy); +} +/* static inline size_t GetTypeForPseudoAtom(PseudoAtomDefinitions& PseudoAtom, std::string& AtomName) { bool Found = false; @@ -859,33 +836,29 @@ static inline size_t GetTypeForPseudoAtom(PseudoAtomDefinitions& PseudoAtom, std if(!Found){throw std::runtime_error("Overwriting terms are not Found in Pseudo atoms!!! [" + AtomName + "]");} return AtomTypeInt; } - -static inline double GetTailCorrectionValue(size_t IJ, ForceField& FF) +*/ +static inline size_t GetTypeFromFFName(Input_Container& Input, std::string& AtomName) { - //double scaling = 1.0; Zhao's note: Need more care about fractional molecules with tail corrections - double arg1 = FF.epsilon[IJ]; - double sigma= FF.sigma[IJ]; - double arg2 = sigma * sigma * sigma; - double rr = sqrt(FF.CutOffVDW); - double term1= pow(arg2, 4) / (9.0 * pow(rr, 9)); //sigma^12/(9*r^9) - double term2= pow(arg2, 2) / (3.0 * pow(rr, 3)); //sigma^6 /(3*r^3) - double val = 16.0 * 3.14159265358979323846 / 2.0 * arg1 * (term1 - term2); - return val; + bool Found = false; + size_t AtomTypeInt = 0; + for(size_t j = 0; j < Input.AtomFF.size(); j++) + { + if(AtomName == Input.AtomFF[j].Name) + { + AtomTypeInt = j; + Found = true; + break; + } + } + if(!Found){throw std::runtime_error("Overwriting terms are not Found in Pseudo atoms!!! [" + AtomName + "]");} + return AtomTypeInt; } -static inline void PrepareTailCorrection(size_t i, size_t j, std::vector& TempTail, PseudoAtomDefinitions& PseudoAtom, ForceField& FF) -{ - size_t IJ_Forward = i * FF.size + j; - size_t IJ_Reverse = j * FF.size + i; - TempTail[IJ_Forward].UseTail= true; - TempTail[IJ_Forward].Energy = GetTailCorrectionValue(IJ_Forward, FF); - if(i!=j) TempTail[IJ_Reverse] = TempTail[IJ_Forward]; - printf("TypeI: %zu, TypeJ: %zu, FF.size: %zu, Energy: %.5f\n", i, j, FF.size, TempTail[IJ_Forward].Energy); -} + //Function for Overwritten tail corrections //For now, it only considers tail correction// //Add overwritting LJ// -void OverWrite_Mixing_Rule(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) +void OverWrite_Mixing_Rule(Input_Container& Input) { std::string scannedLine; std::string str; std::vector termsScannedLined{}; @@ -941,6 +914,8 @@ void OverWrite_Mixing_Rule(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) OverWritefile.clear(); OverWritefile.seekg(0); + size_t FFsize = Input.AtomFF.size(); + counter = 0; while (std::getline(OverWritefile, str)) { @@ -953,29 +928,30 @@ void OverWrite_Mixing_Rule(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) { //Ow Hw lennard-jones 1.0 1.0 printf("Overwritting parameters for VDW (lennard-jones): %s and %s\n", termsScannedLined[0].c_str(), termsScannedLined[1].c_str()); - size_t typeI = GetTypeForPseudoAtom(PseudoAtom, termsScannedLined[0]); - size_t typeJ = GetTypeForPseudoAtom(PseudoAtom, termsScannedLined[1]); + size_t typeI = GetTypeFromFFName(Input, termsScannedLined[0]); + size_t typeJ = GetTypeFromFFName(Input, termsScannedLined[1]); double temp_ep = std::stod(termsScannedLined[3])/1.20272430057; //K -> 10J/mol double temp_sig= std::stod(termsScannedLined[4]); //Angstroem - FF.epsilon[typeI * FF.size + typeJ] = temp_ep; - FF.epsilon[typeJ * FF.size + typeI] = temp_ep; - FF.sigma[typeI * FF.size + typeJ] = temp_sig; - FF.sigma[typeJ * FF.size + typeI] = temp_sig; + + Input.Mix_Epsilon[typeI * FFsize + typeJ] = temp_ep; + Input.Mix_Epsilon[typeJ * FFsize + typeI] = temp_ep; + Input.Mix_Sigma[typeI * FFsize + typeJ] = temp_sig; + Input.Mix_Sigma[typeJ * FFsize + typeI] = temp_sig; if(shifted) { - FF.shift[typeI * FF.size + typeJ] = Get_Shifted_Value(temp_ep, temp_sig, FF.CutOffVDW); - FF.shift[typeJ * FF.size + typeI] = Get_Shifted_Value(temp_ep, temp_sig, FF.CutOffVDW); + Input.Mix_Shift[typeI * FFsize + typeJ] = Get_Shifted_Value(temp_ep, temp_sig, Input.CutOffVDW); + Input.Mix_Shift[typeJ * FFsize + typeI] = Get_Shifted_Value(temp_ep, temp_sig, Input.CutOffVDW); } } } counter ++; } - printf("----- MIXED VDW PARAMETERS (WITH OVERWRITTEN TERMS) -----\n"); - for(size_t ii = 0; ii < FF.size; ii++) - for(size_t jj = 0; jj < FF.size; jj++) + printf("----- MIXED VDW PARAMETERS (WITH OVERWRITTEN TERMS) [10 J/mol, Angstroem]-----\n"); + for(size_t ii = 0; ii < FFsize; ii++) + for(size_t jj = 0; jj < FFsize; jj++) { - if(ii <= jj) printf("ii: %zu, jj: %zu, Name_i: %s, Name_j: %s, ep: %.10f, sig: %.10f, shift: %.10f\n", ii,jj,PseudoAtom.Name[ii].c_str(), PseudoAtom.Name[jj].c_str(), FF.epsilon[ii * FF.size + jj], FF.sigma[ii * FF.size + jj], FF.shift[ii * FF.size + jj]); + if(ii <= jj) printf("ii: %zu, jj: %zu, Name_i: %s, Name_j: %s, ep: %.10f, sig: %.10f, shift: %.10f\n", ii,jj,Input.AtomFF[ii].Name.c_str(), Input.AtomFF[jj].Name.c_str(), Input.Mix_Epsilon[ii * FFsize + jj], Input.Mix_Sigma[ii * FFsize + jj], Input.Mix_Shift[ii * FFsize + jj]); } printf("----- END OF MIXED VDW PARAMETERS (WITH OVERWRITTEN TERMS) -----\n"); OverWritefile.clear(); @@ -983,28 +959,22 @@ void OverWrite_Mixing_Rule(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) OverWritefile.close(); } -void OverWriteTailCorrection(Components& SystemComponents, ForceField& FF, PseudoAtomDefinitions& PseudoAtom) +void OverWriteTailCorrection(Input_Container& Input) { - size_t FFsize = FF.size; std::string scannedLine; std::string str; std::vector termsScannedLined{}; size_t counter = 0; size_t OverWriteSize = 0; size_t typeI; size_t typeJ; - std::vectorTempTail(FFsize * FFsize); + std::vector& TempTail = Input.Mix_Tail; + std::ifstream OverWritefile("force_field.def"); std::filesystem::path pathfile = std::filesystem::path("force_field.def"); if (!std::filesystem::exists(pathfile)) { printf("Force Field OverWrite file not found\n"); - SystemComponents.HasTailCorrection = false; - SystemComponents.TailCorrection = TempTail; return; } - else - { - SystemComponents.HasTailCorrection = true; - } printf("----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS----------------\n"); while (std::getline(OverWritefile, str)) { @@ -1020,21 +990,96 @@ void OverWriteTailCorrection(Components& SystemComponents, ForceField& FF, Pseud if(termsScannedLined.size() != 4) throw std::runtime_error("Tail Correction Overwrite need 4 terms for each entry! Check your force_field.def file!"); if(termsScannedLined[3] == "yes") //Use Tail Correction or not// { - typeI = GetTypeForPseudoAtom(PseudoAtom, termsScannedLined[0]); - typeJ = GetTypeForPseudoAtom(PseudoAtom, termsScannedLined[1]); - PrepareTailCorrection(typeI, typeJ, TempTail, PseudoAtom, FF); + typeI = GetTypeFromFFName(Input, termsScannedLined[0]); + typeJ = GetTypeFromFFName(Input, termsScannedLined[1]); + PrepareTailCorrection(typeI, typeJ, Input.AtomFF.size(), TempTail, Input.Mix_Epsilon, Input.Mix_Sigma, Input.CutOffVDW); } } counter ++; if(counter==3 + OverWriteSize) break; //in case there are extra empty rows, Zhao's note: I am skipping the mixing rule, assuming Lorentz-Berthelot } printf("------------------------------------------------------------------------------------\n"); //Eliminate the terms that do not have tail corrections// - for(size_t i = 0; i < TempTail.size(); i++) - SystemComponents.TailCorrection.push_back(TempTail[i]); OverWritefile.close(); } -void read_movies_stats_print(Components& SystemComponents) +//LJ, shift, and tail, General mixing rule// +void ForceField_Processing(Input_Container& Input) +{ + size_t NumberOfDefinitions = Input.AtomFF.size(); + //Re-initialize values// + Input.Mix_Epsilon = std::vector(); + Input.Mix_Sigma = std::vector(); + Input.Mix_Shift = std::vector(); + Input.Mix_Tail = std::vector(NumberOfDefinitions * NumberOfDefinitions); + + //Do mixing rule (assuming Lorentz-Berthelot) + //Declare some temporary arrays + std::vectorMix_Type; //Force Field Type (Zhao's note: assuming zero, which is Lennard-Jones) + double temp_ep = 0.0; double temp_sig = 0.0; + for(size_t i = 0; i < NumberOfDefinitions; i++) + { + for(size_t j = 0; j < NumberOfDefinitions; j++) + { + double eps_i = Input.AtomFF[i].epsilon; + double eps_j = Input.AtomFF[j].epsilon; + double sig_i = Input.AtomFF[i].sigma; + double sig_j = Input.AtomFF[j].sigma; + temp_ep = Mixing_Rule_Epsilon(eps_i, eps_j)/1.20272430057; //Zhao's note: caveat here: need to do full energy conversion + temp_sig= Mixing_rule_Sigma(sig_i, sig_j); + Input.Mix_Epsilon.push_back(temp_ep); + Input.Mix_Sigma.push_back(temp_sig); + + if(Input.AtomFF[i].shift && Input.AtomFF[j].shift) + { + Input.Mix_Shift.push_back(Get_Shifted_Value(temp_ep, temp_sig, Input.CutOffVDW)); + } + else + { + Input.Mix_Shift.push_back(0.0); + } + //If atom i needs tail correction OR atom j needs tail correction OR specifically interaction IJ needs it// + if(Input.AtomFF[i].tail && Input.AtomFF[j].tail) + { + PrepareTailCorrection(i, j, Input.AtomFF.size(), Input.Mix_Tail, Input.Mix_Epsilon, Input.Mix_Sigma, Input.CutOffVDW); + } + Input.Mix_Z.push_back(0.0); + Input.Mix_Type.push_back(0); + } + } + //For checking if mixing rule terms are correct// + printf("----- MIXED VDW PARAMETERS -----\n"); + for(size_t i = 0; i < Input.Mix_Shift.size(); i++) + { + size_t ii = i/NumberOfDefinitions; size_t jj = i%NumberOfDefinitions; + if(ii <= jj) printf("i: %zu, ii: %zu, jj: %zu, Name_i: %s, Name_j: %s, ep: %.10f, sig: %.10f, shift: %.10f\n", i,ii,jj,Input.AtomFF[ii].Name.c_str(), Input.AtomFF[jj].Name.c_str(), Input.Mix_Epsilon[i], Input.Mix_Sigma[i], Input.Mix_Shift[i]); + } + printf("----- END OF MIXED VDW PARAMETERS -----\n"); +} + +void Copy_InputLoader_Data(Variables& Vars) +{ + Vars.FF.epsilon = convert1DVectortoArray(Vars.Input.Mix_Epsilon); + Vars.FF.sigma = convert1DVectortoArray(Vars.Input.Mix_Sigma); + Vars.FF.z = convert1DVectortoArray(Vars.Input.Mix_Z); + Vars.FF.shift = convert1DVectortoArray(Vars.Input.Mix_Shift); + Vars.FF.FFType = convert1DVectortoArray(Vars.Input.Mix_Type); + Vars.FF.size = Vars.Input.AtomFF.size(); + + Vars.FF.noCharges = Vars.Input.noCharges; + Vars.FF.CutOffVDW = Vars.Input.CutOffVDW; + Vars.FF.CutOffCoul = Vars.Input.CutOffCoul; + Vars.FF.VDWRealBias = Vars.Input.VDWRealBias; + Vars.FF.OverlapCriteria = Vars.Input.OverlapCriteria; + + //Copy Tail Corrections// + for(size_t j = 0; j < Vars.Input.Mix_Tail.size(); j++) + if(Vars.Input.Mix_Tail[j].UseTail) + Vars.TempComponents.HasTailCorrection = true; + Vars.TempComponents.TailCorrection = Vars.Input.Mix_Tail; +} + + +void read_movies_stats_print(Components& SystemComponents, size_t sim) { std::vector termsScannedLined{}; std::string str; @@ -1052,20 +1097,45 @@ void read_movies_stats_print(Components& SystemComponents) Split_Tab_Space(termsScannedLined, str); sscanf(termsScannedLined[1].c_str(), "%zu", &SystemComponents.PrintStatsEvery); } + if (str.find("SaveOutputToFile", 0) != std::string::npos) + { + Split_Tab_Space(termsScannedLined, str); + if(caseInSensStringCompare(termsScannedLined[1], "yes")) + { + std::filesystem::path cwd = std::filesystem::current_path(); + std::filesystem::path directoryName = cwd / "Output/"; + std::filesystem::create_directories(directoryName); + std::string FILENAME = directoryName.string() + "System_"+\ + std::to_string(sim) +"_"+\ + SystemComponents.MoleculeName[0] +"_"+\ + std::to_string(SystemComponents.NumberofUnitCells.x)+"_"+\ + std::to_string(SystemComponents.NumberofUnitCells.y)+"_"+\ + std::to_string(SystemComponents.NumberofUnitCells.z)+"_"+\ + std::to_string(SystemComponents.Temperature) + "_" +\ + std::to_string(SystemComponents.Pressure) + ".data"; + + SystemComponents.OUTPUT = fopen(FILENAME.c_str(), "w"); + if(SystemComponents.OUTPUT == nullptr) + { + throw std::runtime_error("FAIL TO OPEN" + FILENAME + "\n"); + } + } + } } printf("Writing Movies every %zu MC step(s) or cycle(s)\n", SystemComponents.MoviesEvery); printf("Printing Loadings and energies every %zu MC step(s) or cycle(s)\n", SystemComponents.PrintStatsEvery); + if(SystemComponents.OUTPUT != stderr) printf("Saving Output to File!\n"); file.close(); } -void PseudoAtomParser(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) +void PseudoAtomParser(PseudoAtomDefinitions& PseudoAtom) { std::string scannedLine; std::string str; std::vector termsScannedLined{}; size_t counter = 0; std::ifstream PseudoAtomfile("pseudo_atoms.def"); - size_t NumberOfPseudoAtoms = 0; + size_t NumberOfPseudoAtoms = 0; // First read the pseudo atom file while (std::getline(PseudoAtomfile, str)) { @@ -1075,19 +1145,17 @@ void PseudoAtomParser(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) sscanf(termsScannedLined[0].c_str(), "%zu", &NumberOfPseudoAtoms); printf("THERE ARE %zu PSEUDO ATOMS\n", NumberOfPseudoAtoms); if (NumberOfPseudoAtoms <= 0) throw std::runtime_error("Incorrect amount of pseudo-atoms");//DON'T DO TOO FEW if (NumberOfPseudoAtoms > 100) printf("You are using A LOT OF pseudo atom definitions. Do you need so many? Okay...\n"); - if (NumberOfPseudoAtoms != FF.size) throw std::runtime_error("Number of VDW and pseudo-atom definitions don't match!"); } else if(counter >= 3) // read data for each pseudo atom { Split_Tab_Space(termsScannedLined, str); if(termsScannedLined[0] != PseudoAtom.Name[counter-3]) throw std::runtime_error("Order of pseudo-atom and force field definition don't match!"); - //Match 1-to-1 list of pseudo_atom type and symbol type// PseudoAtom.Symbol.push_back(termsScannedLined[2]); - size_t SymbolIdx = PseudoAtom.MatchUniqueSymbolTypeFromSymbolName(termsScannedLined[2]); - if(SymbolIdx >= PseudoAtom.UniqueSymbol.size()) PseudoAtom.UniqueSymbol.push_back(termsScannedLined[2]); + //size_t SymbolIdx = PseudoAtom.MatchUniqueSymbolTypeFromSymbolName(termsScannedLined[2]); + //if(SymbolIdx >= PseudoAtom.UniqueSymbol.size()) PseudoAtom.UniqueSymbol.push_back(termsScannedLined[2]); - PseudoAtom.SymbolIndex.push_back(SymbolIdx); + //PseudoAtom.SymbolIndex.push_back(SymbolIdx); PseudoAtom.oxidation.push_back(std::stod(termsScannedLined[4])); PseudoAtom.mass.push_back(std::stod(termsScannedLined[5])); PseudoAtom.charge.push_back(std::stod(termsScannedLined[6])); @@ -1104,6 +1172,21 @@ void PseudoAtomParser(ForceField& FF, PseudoAtomDefinitions& PseudoAtom) PseudoAtomfile.close(); } +void PseudoAtomProcessing(Variables& Vars) +{ + PseudoAtomDefinitions& PseudoAtom = Vars.PseudoAtoms; + size_t NumberOfPseudoAtoms = Vars.PseudoAtoms.Name.size(); + if (NumberOfPseudoAtoms != Vars.FF.size) throw std::runtime_error("Number of VDW and pseudo-atom definitions don't match!"); + for(size_t i = 0; i < NumberOfPseudoAtoms; i++) + { + //Match 1-to-1 list of pseudo_atom type and symbol type// + std::string& Symbol = PseudoAtom.Symbol[i]; + size_t SymbolIdx = PseudoAtom.MatchUniqueSymbolTypeFromSymbolName(Symbol); + if(SymbolIdx >= PseudoAtom.UniqueSymbol.size()) PseudoAtom.UniqueSymbol.push_back(Symbol); + PseudoAtom.SymbolIndex.push_back(SymbolIdx); + } +} + void remove_number(std::string& s) { s.erase(std::remove_if(std::begin(s), std::end(s), [](auto ch) { return std::isdigit(ch); }), s.end()); @@ -2006,7 +2089,7 @@ static inline void Read_TMMC_Initial(TMMC& tmmc, std::string& MolName) file.close(); } -void read_component_values_from_simulation_input(Components& SystemComponents, Move_Statistics& MoveStats, size_t AdsorbateComponent, Atoms& Mol, PseudoAtomDefinitions PseudoAtom, size_t Allocate_space) +void read_component_values_from_simulation_input(Variables& Vars, Components& SystemComponents, Move_Statistics& MoveStats, size_t AdsorbateComponent, Atoms& Mol, PseudoAtomDefinitions PseudoAtom, size_t Allocate_space, size_t BoxIndex) { //adsorbate component start from zero, but in the code, framework is zero-th component //This function also calls MoleculeDefinitionParser// @@ -2094,6 +2177,13 @@ void read_component_values_from_simulation_input(Components& SystemComponents, M MoveStats.SwapProb=std::stod(termsScannedLined[1]); //printf("SwapProb: %.5f, TotalProb: %.5f\n", SwapProb, TotalProb); } + if (str.find("GibbsParticleXferProbability", 0) != std::string::npos) + { + Split_Tab_Space(termsScannedLined, str); + MoveStats.GibbsSwapProb=std::stod(termsScannedLined[1]); + //printf("GibbsParticleXferProbability: %.5f, TotalProb: %.5f\n", MoveStats.GibbsSwapProb, TotalProb); + } + if (str.find("CBCFProbability", 0) != std::string::npos) { Split_Tab_Space(termsScannedLined, str); @@ -2231,11 +2321,16 @@ void read_component_values_from_simulation_input(Components& SystemComponents, M if (str.find("CreateNumberOfMolecules", 0) != std::string::npos) // Number of Molecules to create { Split_Tab_Space(termsScannedLined, str); - sscanf(termsScannedLined[1].c_str(), "%zu", &CreateMolecule); + sscanf(termsScannedLined[1 + BoxIndex].c_str(), "%zu", &CreateMolecule); } } counter++; } + MoveStats.GibbsVolumeMoveProb = Vars.GibbsStatistics.GibbsBoxProb; + if(MoveStats.GibbsVolumeMoveProb > 0.0 || MoveStats.GibbsSwapProb > 0.0) + Vars.GibbsStatistics.DoGibbs = true; + MoveStats.VolumeMoveProb = Vars.TempComponents.VolumeMoveProbability; + MoveStats.NormalizeProbabilities(); MoveStats.PrintProbabilities(); @@ -2327,6 +2422,9 @@ void read_component_values_from_simulation_input(Components& SystemComponents, M SystemComponents.Lambda.push_back(lambda); SystemComponents.Tmmc.push_back(temp_tmmc); SystemComponents.NumberOfCreateMolecules.push_back(CreateMolecule); + if(BoxIndex > 0) SystemComponents.NumberOfCreateMolecules[1] = CreateMolecule; + printf("CREATE MOL: box %zu, SystemComponents.NumberOfCreateMolecules size: %zu, creating %zu molecules\n", BoxIndex, SystemComponents.NumberOfCreateMolecules.size(), SystemComponents.NumberOfCreateMolecules[1]); + //Finally, check if all values in SystemComponents are set properly// Check_Component_size(SystemComponents); //Initialize single values for Mol// @@ -2664,7 +2762,9 @@ void RestartFileParser(Boxsize& Box, Components& SystemComponents) if (str.find("Components " + std::to_string(i - SystemComponents.NComponents.y), 0) != std::string::npos) start = counter; if (str.find("Maximum-rotation-change component " + std::to_string(i - SystemComponents.NComponents.y), 0) != std::string::npos) - { break; } + { + break; + } } file.clear(); file.seekg(0); diff --git a/src_clean/read_data.h b/src_clean/read_data.h index 1c106a9..2140355 100644 --- a/src_clean/read_data.h +++ b/src_clean/read_data.h @@ -4,11 +4,11 @@ void Check_Inputs_In_read_data_cpp(std::string& exepath); void read_number_of_sims_from_input(size_t *NumSims, bool *SingleSim); -void read_FFParams_from_input(ForceField& FF, double& precision); +void read_FFParams_from_input(Input_Container& Input); -void read_Gibbs_and_Cycle_Stats(Gibbs& GibbsStatistics, bool& SetMaxStep, size_t& MaxStepPerCycle); +void read_Gibbs_and_Cycle_Stats(Variables& Vars, bool& SetMaxStep, size_t& MaxStepPerCycle); -void read_simulation_input(bool *UseGPUReduction, bool *Useflag, bool *noCharges, int *InitializationCycles, int *EquilibrationCycles, int *ProductionCycles, size_t *NumberOfTrialPositions, size_t *NumberOfTrialOrientations, double *Pressure, double *Temperature, size_t *AllocateSize, bool *ReadRestart, int *RANDOMSEED, bool *SameFrameworkEverySimulation, int3& NumberOfComponents); +void read_simulation_input(Variables& Vars, bool *ReadRestart, bool *SameFrameworkEverySimulation); void ReadFramework(Boxsize& Box, PseudoAtomDefinitions& PseudoAtom, size_t FrameworkIndex, Components& SystemComponents); @@ -16,13 +16,18 @@ void ReadFrameworkComponentMoves(Move_Statistics& MoveStats, Components& SystemC //void POSCARParser(Boxsize& Box, Atoms& Framework, PseudoAtomDefinitions& PseudoAtom); -void ForceFieldParser(ForceField& FF, PseudoAtomDefinitions& PseudoAtom); +void ForceFieldParser(Input_Container& Input, PseudoAtomDefinitions& PseudoAtom); +void ForceField_Processing(Input_Container& Input); //Processes LJ, shift, Tail// +void Copy_InputLoader_Data(Variables& Vars); //Copy LJ, shift, Tail from Input loader to data// + + +void PseudoAtomParser(PseudoAtomDefinitions& PseudoAtom); +void PseudoAtomProcessing(Variables& Vars); -void PseudoAtomParser(ForceField& FF, PseudoAtomDefinitions& PseudoAtom); void MoleculeDefinitionParser(Atoms& Mol, Components& SystemComponents, std::string MolName, PseudoAtomDefinitions PseudoAtom, size_t Allocate_space); -void read_component_values_from_simulation_input(Components& SystemComponents, Move_Statistics& MoveStats, size_t AdsorbateComponent, Atoms& Mol, PseudoAtomDefinitions PseudoAtom, size_t Allocate_space); +void read_component_values_from_simulation_input(Variables& Vars, Components& SystemComponents, Move_Statistics& MoveStats, size_t AdsorbateComponent, Atoms& Mol, PseudoAtomDefinitions PseudoAtom, size_t Allocate_space, size_t BoxIndex); void ReadRestartInputFileType(Components& SystemComponents); @@ -32,11 +37,11 @@ void RestartFileParser(Boxsize& Box, Components& SystemComponents); void read_Ewald_Parameters_from_input(double CutOffCoul, Boxsize& Box, double precision); -void OverWrite_Mixing_Rule(ForceField& FF, PseudoAtomDefinitions& PseudoAtom); +void OverWrite_Mixing_Rule(Input_Container& Input); -void OverWriteTailCorrection(Components& SystemComponents, ForceField& FF, PseudoAtomDefinitions& PseudoAtom); +void OverWriteTailCorrection(Input_Container& Input); -void read_movies_stats_print(Components& SystemComponents); +void read_movies_stats_print(Components& SystemComponents, size_t sim); std::vector ReadMinMax(); void ReadDNNModelSetup(Components& SystemComponents); diff --git a/src_clean/write_data.h b/src_clean/write_data.h index 128a1b1..266d9c6 100644 --- a/src_clean/write_data.h +++ b/src_clean/write_data.h @@ -12,7 +12,7 @@ static inline void WriteBox_LAMMPS(Atoms* System, Components SystemComponents, F for(size_t i = 0; i < SystemComponents.NComponents.x; i++) { NumberOfAtoms += SystemComponents.NumberOfMolecule_for_Component[i] * SystemComponents.Moleculesize[i]; - printf("Printing: Component: %zu [ %s ], NumMol: %zu, Molsize: %zu\n", i, SystemComponents.MoleculeName[i].c_str(), SystemComponents.NumberOfMolecule_for_Component[i], SystemComponents.Moleculesize[i]); + fprintf(SystemComponents.OUTPUT, "Printing: Component: %zu [ %s ], NumMol: %zu, Molsize: %zu\n", i, SystemComponents.MoleculeName[i].c_str(), SystemComponents.NumberOfMolecule_for_Component[i], SystemComponents.Moleculesize[i]); } textrestartFile << "# LAMMPS data file written by WriteLammpsdata function in RASPA(written by Zhao Li)" << '\n'; textrestartFile << NumberOfAtoms << " atoms" << '\n'; @@ -51,7 +51,7 @@ static inline void WriteAtoms_LAMMPS(Atoms* System, Components SystemComponents, for(size_t i = 0; i < SystemComponents.NComponents.x; i++) { Atoms Data = System[i]; - printf("Component %zu, Molsize: %zu\n", i, Data.Molsize); + fprintf(SystemComponents.OUTPUT, "Component %zu, Molsize: %zu\n", i, Data.Molsize); double3 Wrap_shift; for(size_t j = 0; j < Data.size; j++) { @@ -208,7 +208,7 @@ static inline void copyFile(const std::string& sourcePath, const std::string& de if (!source.is_open() || !destination.is_open()) { - std::cerr << "Error opening file." << std::endl; + std::cerr << "Error opening " << sourcePath << " or " << destinationPath << std::endl; return; // false; } @@ -245,7 +245,7 @@ static inline void WriteAllData(Atoms* System, Components SystemComponents, std: Atoms Data = System[i]; size_t molsize = SystemComponents.Moleculesize[i]; //First write positions// - //printf("Writing AllData for Component %zu, There are %zu atoms, molsize: %zu\n", i, Data.size, molsize); + //fprintf(SystemComponents.OUTPUT, "Writing AllData for Component %zu, There are %zu atoms, molsize: %zu\n", i, Data.size, molsize); textrestartFile << "x y z charge scale scaleCoul Type" << '\n'; for(size_t j = 0; j < Data.size; j++) textrestartFile << " " << Data.MolID[j] << " " << j - Data.MolID[j]*molsize << " " << Data.pos[j].x << " " << Data.pos[j].y << " " << Data.pos[j].z << " " << Data.charge[j] << " " << Data.scale[j] << " " << Data.scaleCoul[j] << " " << Data.Type[j] << '\n';