diff --git a/arkane/common.py b/arkane/common.py index d0eab37638..070f674392 100644 --- a/arkane/common.py +++ b/arkane/common.py @@ -41,6 +41,7 @@ import rmgpy.constants as constants from rmgpy import __version__ +from rmgpy.exceptions import InputError from rmgpy.molecule.element import get_element from rmgpy.molecule.translator import to_inchi, to_inchi_key from rmgpy.pdep.collision import SingleExponentialDown @@ -57,6 +58,8 @@ from arkane.pdep import PressureDependenceJob +################################################################################ + # Add a custom string representer to use block literals for multiline strings def str_repr(dumper, data): @@ -353,9 +356,9 @@ def check_conformer_energy(energies, path): energies = np.array(energies, np.float64) e_diff = (energies[0] - np.min(energies)) * constants.E_h * constants.Na / 1000 if e_diff >= 2: # we choose 2 kJ/mol to be the critical energy - logging.warning('the species corresponding to {path} is different in energy from the lowest energy conformer ' - 'by {diff} kJ/mol. This can cause significant errors in your computed rate constants.' - .format(path=os.path.basename(path), diff=e_diff)) + logging.warning(f'The species corresponding to {os.path.basename(path)} is different in energy from the ' + f'lowest energy conformer by {e_diff:.2f} kJ/mol. This can cause significant errors in ' + f'your computed thermodynamic properties and rate coefficients.') def get_element_mass(input_element, isotope=None): @@ -587,3 +590,94 @@ def get_element_mass(input_element, isotope=None): 'Lv': [[293, 293.20449]], 'Ts': [[292, 292.20746]], 'Og': [[294, 294.21392]]} + + +def get_center_of_mass(coords, numbers=None, symbols=None): + """ + Calculate and return the 3D position of the center of mass of the current geometry. + Either ``numbers`` or ``symbols`` must be given. + + Args: + coords (np.array): Entries are 3-length lists of xyz coordinates for an atom. + numbers (np.array, list): Entries are atomic numbers corresponding to coords. + symbols (list): Entries are atom symbols corresponding to coords. + + Returns: + np.array: The center of mass coordinates. + """ + if symbols is None and numbers is None: + raise IndexError('Either symbols or numbers must be given.') + if numbers is not None: + symbols = [symbol_by_number[number] for number in numbers] + center, total_mass = np.zeros(3, np.float64), 0 + for coord, symbol in zip(coords, symbols): + mass = get_element_mass(symbol)[0] + center += mass * coord + total_mass += mass + center /= total_mass + return center + + +def get_moment_of_inertia_tensor(coords, numbers=None, symbols=None): + """ + Calculate and return the moment of inertia tensor for the current + geometry in amu*angstrom^2. If the coordinates are not at the center of mass, + they are temporarily shifted there for the purposes of this calculation. + Adapted from J.W. Allen: https://github.com/jwallen/ChemPy/blob/master/chempy/geometry.py + + Args: + coords (np.array): Entries are 3-length lists of xyz coordinates for an atom. + numbers (np.array, list): Entries are atomic numbers corresponding to coords. + symbols (list): Entries are atom symbols corresponding to coords. + + Returns: + np.array: The 3x3 moment of inertia tensor. + Raises: + InputError: If neither ``symbols`` nor ``numbers`` are given, or if they have a different length than ``coords`` + """ + if symbols is None and numbers is None: + raise InputError('Either symbols or numbers must be given.') + if numbers is not None: + symbols = [symbol_by_number[number] for number in numbers] + if len(coords) != len(symbols): + raise InputError(f'The number of atoms ({len(symbols)}) is not equal to the number of ' + f'atomic coordinates ({len(list(coords))})') + tensor = np.zeros((3, 3), np.float64) + center_of_mass = get_center_of_mass(coords=coords, numbers=numbers, symbols=symbols) + for symbol, coord in zip(symbols, coords): + mass = get_element_mass(symbol)[0] + cm_coord = coord - center_of_mass + tensor[0, 0] += mass * (cm_coord[1] * cm_coord[1] + cm_coord[2] * cm_coord[2]) + tensor[1, 1] += mass * (cm_coord[0] * cm_coord[0] + cm_coord[2] * cm_coord[2]) + tensor[2, 2] += mass * (cm_coord[0] * cm_coord[0] + cm_coord[1] * cm_coord[1]) + tensor[0, 1] -= mass * cm_coord[0] * cm_coord[1] + tensor[0, 2] -= mass * cm_coord[0] * cm_coord[2] + tensor[1, 2] -= mass * cm_coord[1] * cm_coord[2] + tensor[1, 0] = tensor[0, 1] + tensor[2, 0] = tensor[0, 2] + tensor[2, 1] = tensor[1, 2] + return tensor + + +def get_principal_moments_of_inertia(coords, numbers=None, symbols=None): + """ + Calculate and return the principal moments of inertia in amu*angstrom^2 in decending order + and the corresponding principal axes for the current geometry. + The moments of inertia are in translated to the center of mass. The principal axes have unit lengths. + Adapted from J.W. Allen: https://github.com/jwallen/ChemPy/blob/master/chempy/geometry.py + + Args: + coords (np.array): Entries are 3-length lists of xyz coordinates for an atom. + numbers (np.array, list): Entries are atomic numbers corresponding to coords. + symbols (list): Entries are atom symbols corresponding to coords. + + Returns: + tuple: The principal moments of inertia. + tuple: The corresponding principal axes. + """ + tensor0 = get_moment_of_inertia_tensor(coords=coords, numbers=numbers, symbols=symbols) + # Since tensor0 is real and symmetric, diagonalization is always possible + principal_moments_of_inertia, axes = np.linalg.eig(tensor0) + principal_moments_of_inertia, axes = zip(*sorted(zip(np.ndarray.tolist(principal_moments_of_inertia), + np.ndarray.tolist(axes)), reverse=True)) + return principal_moments_of_inertia, axes diff --git a/arkane/commonTest.py b/arkane/commonTest.py index 3cc50e6e99..aaf7a87d1a 100644 --- a/arkane/commonTest.py +++ b/arkane/commonTest.py @@ -46,7 +46,8 @@ from rmgpy.thermo import NASA, ThermoData from arkane import Arkane, input -from arkane.common import ArkaneSpecies, get_element_mass +from arkane.common import ArkaneSpecies, get_element_mass, get_center_of_mass, \ + get_moment_of_inertia_tensor, get_principal_moments_of_inertia from arkane.input import job_list from arkane.statmech import InputError, StatMechJob @@ -443,9 +444,9 @@ def tearDownClass(cls): shutil.rmtree(item_path) -class TestGetMass(unittest.TestCase): +class TestMomentOfInertia(unittest.TestCase): """ - Contains unit tests of common.py + Contains unit tests for attaining moments of inertia from the 3D coordinates. """ def test_get_mass(self): @@ -455,8 +456,102 @@ def test_get_mass(self): self.assertEquals(get_element_mass('C', 13), (13.00335483507, 6)) # test specific isotope self.assertEquals(get_element_mass('Bk'), (247.0703073, 97)) # test a two-element array (no isotope data) + def test_get_center_of_mass(self): + """Test attaining the center of mass""" + symbols = ['C', 'H', 'H', 'H', 'H'] + coords = np.array([[0.0000000, 0.0000000, 0.0000000], + [0.6269510, 0.6269510, 0.6269510], + [-0.6269510, -0.6269510, 0.6269510], + [-0.6269510, 0.6269510, -0.6269510], + [0.6269510, -0.6269510, -0.6269510]], np.float64) + center_of_mass = get_center_of_mass(coords=coords, symbols=symbols) + for cm_coord in center_of_mass: + self.assertEqual(cm_coord, 0.0) + + symbols = ['O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'] + coords = np.array([[1.28706525, 0.52121353, 0.04219198], + [0.39745682, -0.35265044, -0.63649234], + [0.36441173, -1.68197093, 0.08682400], + [-0.59818222, 0.10068325, -0.65235399], + [0.74799641, -0.48357798, -1.66461710], + [0.03647269, -1.54932006, 1.12314420], + [-0.31340646, -2.38081353, -0.41122551], + [1.36475837, -2.12581592, 0.12433596], + [2.16336803, 0.09985803, 0.03295192]], np.float64) + center_of_mass = get_center_of_mass(coords=coords, symbols=symbols) + self.assertAlmostEqual(center_of_mass[0], 0.7201, 3) + self.assertAlmostEqual(center_of_mass[1], -0.4880, 3) + self.assertAlmostEqual(center_of_mass[2], -0.1603, 3) + + numbers = [6, 6, 8, 1, 1, 1, 1, 1, 1] + coords = np.array([[1.1714680, -0.4048940, 0.0000000], + [0.0000000, 0.5602500, 0.0000000], + [-1.1945070, -0.2236470, 0.0000000], + [-1.9428910, 0.3834580, 0.0000000], + [2.1179810, 0.1394450, 0.0000000], + [1.1311780, -1.0413680, 0.8846660], + [1.1311780, -1.0413680, -0.8846660], + [0.0448990, 1.2084390, 0.8852880], + [0.0448990, 1.2084390, -0.8852880]], np.float64) + center_of_mass = get_center_of_mass(coords=coords, numbers=numbers) + self.assertAlmostEqual(center_of_mass[0], -0.0540, 3) + self.assertAlmostEqual(center_of_mass[1], -0.0184, 3) + self.assertAlmostEqual(center_of_mass[2], -0.0000, 3) + + def test_get_moment_of_inertia_tensor(self): + """Test calculating the moment of inertia tensor""" + symbols = ['O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'] + coords = np.array([[1.28706525, 0.52121353, 0.04219198], + [0.39745682, -0.35265044, -0.63649234], + [0.36441173, -1.68197093, 0.08682400], + [-0.59818222, 0.10068325, -0.65235399], + [0.74799641, -0.48357798, -1.66461710], + [0.03647269, -1.54932006, 1.12314420], + [-0.31340646, -2.38081353, -0.41122551], + [1.36475837, -2.12581592, 0.12433596], + [2.16336803, 0.09985803, 0.03295192]], np.float64) + tensor = get_moment_of_inertia_tensor(coords=coords, symbols=symbols) + expected_tensor = [[50.24197604, -15.43600683, -3.07977736], + [-15.43600683, 22.20416597, 2.5935549], + [-3.07977736, 2.5935549, 55.49144794]] + np.testing.assert_almost_equal(tensor, expected_tensor) + + def test_get_principal_moments_of_inertia(self): + """Test calculating the principal moments of inertia""" + numbers = [6, 6, 8, 1, 1, 1, 1, 1, 1] + coords = np.array([[1.235366, -0.257231, -0.106315], + [0.083698, 0.554942, 0.046628], + [-1.210594, -0.239505, -0.021674], + [0.132571, 1.119728, 0.987719], + [0.127795, 1.278999, -0.769346], + [-1.272620, -0.962700, 0.798216], + [-2.074974, 0.426198, 0.055846], + [-1.275744, -0.785745, -0.965493], + [1.241416, -0.911257, 0.593856]], np.float64) + principal_moments_of_inertia = get_principal_moments_of_inertia(coords=coords, numbers=numbers)[0] + expected_principal_moments_of_inertia = [60.98026894, 53.83156297, 14.48858465] + for moment, expected_moment in zip(principal_moments_of_inertia, expected_principal_moments_of_inertia): + self.assertAlmostEqual(moment, expected_moment) + + symbols = ['N', 'O', 'O'] # test a linear molecule + coords = np.array([[0.000000, 0.000000, 1.106190], + [0.000000, 0.000000, -0.072434], + [0.000000, 0.000000, -1.191782]], np.float64) + with self.assertRaises(InputError): + get_principal_moments_of_inertia(coords=coords, numbers=numbers) + principal_moments_of_inertia, axes = get_principal_moments_of_inertia(coords=coords, symbols=symbols) + expected_principal_moments_of_inertia = [39.4505153, 39.4505153, 0.0] + expected_axes = [[1, 0, 0], [0, 1, 0], [0, 0, 1]] + for moment, expected_moment in zip(principal_moments_of_inertia, expected_principal_moments_of_inertia): + self.assertAlmostEqual(moment, expected_moment) + for axis, expected_axis in zip(axes, expected_axes): + for entry, expected_entry in zip(axis, expected_axis): + self.assertAlmostEqual(entry, expected_entry) + self.assertIsInstance(principal_moments_of_inertia, tuple) + self.assertIsInstance(axes, tuple) ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/data/ethylene.log b/arkane/data/gaussian/ethylene.log similarity index 100% rename from arkane/data/ethylene.log rename to arkane/data/gaussian/ethylene.log diff --git a/arkane/data/ethylene_G3.log b/arkane/data/gaussian/ethylene_G3.log similarity index 100% rename from arkane/data/ethylene_G3.log rename to arkane/data/gaussian/ethylene_G3.log diff --git a/arkane/data/oxygen.log b/arkane/data/gaussian/oxygen.log similarity index 100% rename from arkane/data/oxygen.log rename to arkane/data/gaussian/oxygen.log diff --git a/arkane/data/HOSI_ccsd_t1.out b/arkane/data/molpro/HOSI_ccsd_t1.out similarity index 100% rename from arkane/data/HOSI_ccsd_t1.out rename to arkane/data/molpro/HOSI_ccsd_t1.out diff --git a/arkane/data/OH_f12.out b/arkane/data/molpro/OH_f12.out similarity index 100% rename from arkane/data/OH_f12.out rename to arkane/data/molpro/OH_f12.out diff --git a/arkane/data/TS_CCSD(T)_no_F12_sp_molpro.out b/arkane/data/molpro/TS_CCSD(T)_no_F12_sp_molpro.out similarity index 100% rename from arkane/data/TS_CCSD(T)_no_F12_sp_molpro.out rename to arkane/data/molpro/TS_CCSD(T)_no_F12_sp_molpro.out diff --git a/arkane/data/ethylene_f12_dz.out b/arkane/data/molpro/ethylene_f12_dz.out similarity index 100% rename from arkane/data/ethylene_f12_dz.out rename to arkane/data/molpro/ethylene_f12_dz.out diff --git a/arkane/data/ethylene_f12_qz.out b/arkane/data/molpro/ethylene_f12_qz.out similarity index 100% rename from arkane/data/ethylene_f12_qz.out rename to arkane/data/molpro/ethylene_f12_qz.out diff --git a/arkane/data/molpro_TS.out b/arkane/data/molpro/molpro_TS.out similarity index 100% rename from arkane/data/molpro_TS.out rename to arkane/data/molpro/molpro_TS.out diff --git a/arkane/data/molpro_mrci+q.out b/arkane/data/molpro/molpro_mrci+q.out similarity index 100% rename from arkane/data/molpro_mrci+q.out rename to arkane/data/molpro/molpro_mrci+q.out diff --git a/arkane/data/molpro_mrci.out b/arkane/data/molpro/molpro_mrci.out similarity index 100% rename from arkane/data/molpro_mrci.out rename to arkane/data/molpro/molpro_mrci.out diff --git a/arkane/data/CH4_sp_qchem.out b/arkane/data/qchem/CH4_sp.out similarity index 100% rename from arkane/data/CH4_sp_qchem.out rename to arkane/data/qchem/CH4_sp.out diff --git a/arkane/data/co.out b/arkane/data/qchem/co.out similarity index 100% rename from arkane/data/co.out rename to arkane/data/qchem/co.out diff --git a/arkane/data/npropyl.out b/arkane/data/qchem/npropyl.out similarity index 100% rename from arkane/data/npropyl.out rename to arkane/data/qchem/npropyl.out diff --git a/arkane/data/terachem/ethane_coords.xyz b/arkane/data/terachem/ethane_coords.xyz new file mode 100644 index 0000000000..1460ff3346 --- /dev/null +++ b/arkane/data/terachem/ethane_coords.xyz @@ -0,0 +1,8 @@ +6 +coordinates +C 0.66409651 0.00395265 0.07100793 +C -0.66409647 -0.00395253 -0.07100790 +H 1.24675866 0.88983869 -0.16137840 +H 1.19483972 -0.87530680 0.42244414 +H -1.19483975 0.87530673 -0.42244421 +H -1.24675868 -0.88983873 0.16137844 diff --git a/arkane/data/terachem/ethane_minimize_output.out b/arkane/data/terachem/ethane_minimize_output.out new file mode 100644 index 0000000000..4499ca70e7 --- /dev/null +++ b/arkane/data/terachem/ethane_minimize_output.out @@ -0,0 +1,479 @@ +Startfile from command line: input.in + + + *********************************************************** + * TeraChem v1.9-2018.07-dev * + * Hg Version: 83b657a651d5 * + * Development Version * + * Compiled without textures * + * Chemistry at the Speed of Graphics! * + *********************************************************** + * This program may only be used in connection with * + * a valid license from PetaChem, LLC. Use of this program * + * or results thereof indicates acceptance of all terms * + * and conditions stated in the license and that a valid * + * license agreement between the user and PetaChem, LLC * + * exists. PetaChem, LLC does not warrant the correctness * + * of results or their suitability for any purpose. * + * Please email bugs, suggestions, and comments to * + * help@petachem.com * + * * + *********************************************************** + + + *********************************************************** + * Compiled by toddmtz Tue Sep 18 21:35:53 PDT 2018 * + * Supported architectures: sm_30 sm_50 sm_61 sm_70 * + * Cuda compilation tools, release 9.2, V9.2.148 * + *********************************************************** + + + Job started Wed Jun 12 13:44:51 2019 + On g001 (available memory: 369298 MB) + +######################################### RUNTIME INFO ########################################## +terachem input.in + +NVRM version: NVIDIA UNIX x86_64 Kernel Module 396.44 Wed Jul 11 16:51:49 PDT 2018 +GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-28) (GCC) + + linux-vdso.so.1 => (0x00002aaaaaacd000) + libcurl.so.4 => /lib64/libcurl.so.4 (0x00002aaaaaccf000) + 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/gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem + + +*************************** WARNING ************************** +* Running in Demo mode. * +************************************************************** + +Scratch directory: scr +Random number seed: 1806172401 + +XYZ coordinates coord.xyz +Jobname: output +Molden File Output: scr/output.molden +Using basis set: 6-31+gs +dmrgstart not found +Spin multiplicity: 1 +DIIS will use up to 10 vectors. +WF convergence threshold: 3.00e-05 +Using DIIS algorithm to converge WF +Maximum number of SCF iterations: 100 +Incremental fock with rebuild every 8 iterations +Will switch to conventional Fock if diffuse functions are detected +X-matrix tolerance: 1.00e-04 +PRECISION: DYNAMIC +DFT Functional requested: b3lyp +Method: B3LYP + Hartree-Fock exact exchange: 0.20 + Slater exchange functional: 0.80 + Becke 1988 exchange functional: 0.72 + Lee-Yang-Parr correlation functional: 0.81 + VWN(I) correlation functional: 0.19 +Wavefunction: RESTRICTED +DFT grid type: 1 +Using a single DFT grid. +Initial guess generated by maximum overlap + +******************************************** +******* RUNNING GEOMETRY OPTMIZATION ******* +******************************************** + +Geometry optimization parameters: +Max number of optimization cycles: 1000 +Convergence threshold (Max grad component): 4.50e-04 +Convergence threshold (energy change): 1.00e-06 +Maximum of RMSD change allowed between steps is 0.500000 +using L-BFGS method +Optimization checkpoint file will be dumped every 10 cycles +Atomic displacement in finite-difference Hessian (Bohr) 0.003000 +Each step will be scaled by 1.00 +Maximum step size in internal coordinates 0.50 +Minimization SCF guess will be regenerated every 10 steps +Job started from scratch +SCF: Initial guess is taken from previous step + +using 2 out of 2 CUDA devices + Device 0: Tesla V100-SXM2-32GB, 32510MB, CC 7.0 -- CPU THREAD 0 + Device 1: Tesla V100-SXM2-32GB, 32510MB, CC 7.0 -- CPU THREAD 1 +------------------------------------------------------------------- +Compiled with MAGMA support. MAGMA parameters: + Matrices larger than 5000 square will be treated with MAGMA + (Change by setting the MagmaMinN environment variable) + Magma will use 1 out of 2 GPUs + (Change by setting the MagmaNGPUs environment variable) +------------------------------------------------------------------- + CPU Memory Available: 48201.38 MegaWords + GPU Memory Available: 3807.81 MegaWords + Maximum recommended basis set size: 23500 basis functions + (limited by GPU memory) +------------------------------------------------------------------- +Using d-functions. Configuring GPUs accordingly. +0: CUBLAS initialized, available GPU memory: 26631MB +1: CUBLAS initialized, available GPU memory: 26631MB + +****** QM coordinates ****** +C 0.6640965100 0.0039526500 0.0710079300 +C -0.6640964700 -0.0039525300 -0.0710079000 +H 1.2467586600 0.8898386900 -0.1613784000 +H 1.1948397200 -0.8753068000 0.4224441400 +H -1.1948397500 0.8753067300 -0.4224442100 +H -1.2467586800 -0.8898387300 0.1613784400 + +Basis set: 6-31+gs +Total atoms: 6 +Total charge: 0 +Total electrons: 16 (8-alpha, 8-beta) +Number electrons modeled by ECPs: 0 +Total orbitals: 46 +Total AO shells: 24 (16 S-shells; 6 P-shells; 2 D-shells; 0 F-shells; 0 G-shells) +Spin multiplicity: 1 +Nuclear repulsion energy (QM atoms): 33.319972681095 a.u. + + +No optimization coordinates found in the configuration file +Determining the type of coordinates based on the number of individual fragments... +Analyzing structure... +Found 6 atoms, 5 bonds +Building HDLC residues... +Found 1 HDLC residues +done. +Optimization will be performed in DLC coordinates + +------------------------------------------------------- +0 additional frames found in coord.xyz +------------------------------------------------------- +*********************************************************************** +** ** +** DL-FIND ** +** Geometry Optimisation ** +** written by Johannes Kaestner, in 2006 ** +** Copyright: STFC Daresbury Laboratory ** +** Revision: 406 $ ** +** ** +*********************************************************************** +Residue member list: + 0 : 1 1 1 1 1 1 + +Generating new HDLC for 1 residues + +Located a new residue for HDLC + Residue number is 1 + Number of atoms it contains 6 + Atoms: 1 2 3 4 5 6 + Generating HDLC for residue 1 + Dot-product about 1 is 1.00000000 + System near planar - making improper + Dot-product about 2 is 1.00000000 + System near planar - making improper + + The system has 12 degrees of freedom, and 12 non-zero eigenvalues + + call dlf_formstep_init... + needhessian = F + +DL-FIND Report: +=============== +Optimisation algorithm: L-BFGS +Number of steps in L-BFGS memory ............... 18 + +Trust radius based on energy +Maximum step length ............................ 5.000E-01 + +Coordinate system: Delocalised internal coordinates (DLC) + +Number of atoms ................................ 6 +Number of input geometries ..................... 2 +Variables to be optimised ...................... 12 +Restart information is written every ........... 10 steps +This run has not been restarted. +Maximum number of steps ........................ 1000 +Maximum number of energy evaluations ........... 100000 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 17480 (2913 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.99e-15 <<< +THRESPDP set to 1.00e+00 + 1 0.7172061129 -77.2537376376 16.0003090047 -9.0428719168 -77.2537376376 0.06 + 2 0.6942971133 -0.3456179207 15.9999911443 -10.6610715477 -77.5993555583 0.05 + 3 0.0382136614 -0.9898993951 15.9999908535 -9.9691953848 -78.5892549535 0.05 + 4 0.0056915814 -0.0038163067 15.9999961036 -9.9301507091 -78.5930712602 0.04 + 5 0.0019197012 -0.0000671443 15.9999966414 -9.9325304612 -78.5931384045 0.05 + 6 0.0001063833 -0.0000037131 15.9999965169 -9.9330811447 -78.5931421176 0.05 +THRESPDP set to 8.64e-02 + 7 0.0000057928 -0.0000010105 15.9999966640 -9.9332392517 -78.5931431281 0.05 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -78.5931431281 a.u. +CENTER OF MASS: {0.000000, 0.000000, 0.000000} ANGS +DIPOLE MOMENT: {-0.000064, 0.000010, -0.000010} (|D| = 0.000066) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26527 Mb +GPU Memory: 26527 Mb + Energy calculation finished, energy: -7.859314313E+01 + +Converting Cartesians to HDLC +Testing convergence in cycle 1 + Max grad 8.0695E-03 Target: 4.5000E-04 converged? no + RMS grad 2.6037E-03 Target: 3.0000E-04 converged? no + Predicted step length 2.0000E-02 + Trust radius 1.0000E-01 + +Converting HDLC to Cartesians +RMSD coordinate change for step 1 is 9.590e-03 +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 17478 (2913 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.95e-03 <<< + >>> Purifying P... IDMP = 4.51e-05 <<< + >>> Purifying P... IDMP = 2.55e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 8.64e-02 + 1 0.0024504320 -78.5932414629 15.9999998063 -9.9314420781 -78.5932414629 0.05 + 2 0.0009730563 -0.0000126088 15.9999998789 -9.9299565832 -78.5932540717 0.05 + 3 0.0005669488 -0.0000007439 15.9999998220 -9.9312406582 -78.5932548156 0.06 + 4 0.0000303269 -0.0000006887 15.9999998053 -9.9306536017 -78.5932555044 0.04 + 5 0.0000094424 -0.0000000156 15.9999998141 -9.9306865323 -78.5932555200 0.04 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -78.5932555200 a.u. +CENTER OF MASS: {-0.000001, 0.000000, -0.000000} ANGS +DIPOLE MOMENT: {-0.000116, -0.000005, -0.000011} (|D| = 0.000116) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26527 Mb +GPU Memory: 26527 Mb + Energy calculation finished, energy: -7.859325552E+01 + +Converting Cartesians to HDLC + Wolfe conditions fulfilled, increasing trust radius +Testing convergence in cycle 2 + Energy 1.1239E-04 Target: 1.0000E-06 converged? no + Max step 1.7893E-02 Target: 1.8000E-03 converged? no + RMS step 5.7735E-03 Target: 1.2000E-03 converged? no + Max grad 2.3491E-03 Target: 4.5000E-04 converged? no + RMS grad 7.8300E-04 Target: 3.0000E-04 converged? no + Predicted step length 9.7201E-03 + Trust radius 2.0000E-01 + +Converting HDLC to Cartesians +RMSD coordinate change for step 2 is 2.625e-03 +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 17476 (2912 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.09e-03 <<< + >>> Purifying P... IDMP = 9.85e-06 <<< + >>> Purifying P... IDMP = 9.97e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 8.64e-02 + 1 0.0013153921 -78.5932589676 16.0000015625 -9.9312133539 -78.5932589676 0.05 + 2 0.0002692498 -0.0000052711 16.0000016880 -9.9314362458 -78.5932642387 0.04 + 3 0.0001963081 +0.0000000511 16.0000015481 -9.9310763562 -78.5932641876 0.04 + 4 0.0000180130 -0.0000000916 16.0000015368 -9.9312917546 -78.5932642792 0.04 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -78.5932642792 a.u. +CENTER OF MASS: {-0.000002, 0.000000, -0.000000} ANGS +DIPOLE MOMENT: {0.000207, 0.000000, 0.000022} (|D| = 0.000208) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26527 Mb +GPU Memory: 26527 Mb + Energy calculation finished, energy: -7.859326428E+01 + +Converting Cartesians to HDLC + Wolfe conditions fulfilled, increasing trust radius +Testing convergence in cycle 3 + Energy 8.7592E-06 Target: 1.0000E-06 converged? no + Max step 8.3799E-03 Target: 1.8000E-03 converged? no + RMS step 2.8059E-03 Target: 1.2000E-03 converged? no + Max grad 1.1370E-03 Target: 4.5000E-04 converged? no + RMS grad 4.1690E-04 Target: 3.0000E-04 converged? no + Predicted step length 2.5680E-03 + Trust radius 4.0000E-01 + +Converting HDLC to Cartesians +RMSD coordinate change for step 3 is 5.538e-04 +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 17478 (2913 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.48e-04 <<< + >>> Purifying P... IDMP = 8.14e-07 <<< + >>> Purifying P... IDMP = 8.11e-13 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 8.64e-02 + 1 0.0003990512 -78.5932642101 16.0000013871 -9.9307869498 -78.5932642101 0.05 + 2 0.0002590316 -0.0000003802 16.0000013585 -9.9303981663 -78.5932645902 0.04 + 3 0.0000806022 -0.0000001008 16.0000013788 -9.9307018051 -78.5932646911 0.04 + 4 0.0000250849 +0.0000000160 16.0000012751 -9.9306033547 -78.5932646751 0.05 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -78.5932646751 a.u. +CENTER OF MASS: {0.000001, 0.000000, 0.000000} ANGS +DIPOLE MOMENT: {-0.000303, -0.000001, -0.000033} (|D| = 0.000305) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26527 Mb +GPU Memory: 26527 Mb + Energy calculation finished, energy: -7.859326468E+01 + +Converting Cartesians to HDLC + Wolfe conditions fulfilled, increasing trust radius +Testing convergence in cycle 4 + Energy 3.9593E-07 Target: 1.0000E-06 converged? yes + Max step 2.1641E-03 Target: 1.8000E-03 converged? no + RMS step 7.4133E-04 Target: 1.2000E-03 converged? yes + Max grad 1.2708E-04 Target: 4.5000E-04 converged? yes + RMS grad 4.4134E-05 Target: 3.0000E-04 converged? yes + Predicted step length 2.7067E-04 + Trust radius 5.0000E-01 + +Converting HDLC to Cartesians +RMSD coordinate change for step 4 is 1.366e-04 +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 17478 (2913 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.87e-05 <<< + >>> Purifying P... IDMP = 9.30e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 8.64e-02 + 1 0.0000381678 -78.5932651168 16.0000013064 -9.9306595785 -78.5932651168 0.09 + 2 0.0000489886 +0.0000000389 16.0000012355 -9.9307121304 -78.5932650778 0.04 + 3 0.0000143063 -0.0000000370 16.0000013049 -9.9306868701 -78.5932651148 0.04 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -78.5932651148 a.u. +CENTER OF MASS: {-0.000001, 0.000000, -0.000000} ANGS +DIPOLE MOMENT: {-0.000178, -0.000003, -0.000019} (|D| = 0.000179) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26527 Mb +GPU Memory: 26527 Mb + Energy calculation finished, energy: -7.859326511E+01 + +Converting Cartesians to HDLC + Wolfe conditions fulfilled, increasing trust radius +Testing convergence in cycle 5 + Energy 4.3970E-07 Target: 1.0000E-06 converged? yes + Max step 2.5265E-04 Target: 1.8000E-03 converged? yes + RMS step 7.8136E-05 Target: 1.2000E-03 converged? yes + Max grad 1.2788E-06 Target: 4.5000E-04 converged? yes + RMS grad 7.0093E-07 Target: 3.0000E-04 converged? yes +Converged! + converged +Destroying all HDLC residues + + +DL-FIND Report: +=============== +Optimisation algorithm: L-BFGS +Number of steps in L-BFGS memory ............... 18 + +Trust radius based on energy +Maximum step length ............................ 5.000E-01 + +Coordinate system: Delocalised internal coordinates (DLC) + +Number of atoms ................................ 6 +Number of input geometries ..................... 2 +Variables to be optimised ...................... 12 +Restart information is written every ........... 10 steps +This run has not been restarted. +Number of energy evaluations on this processor . 5 +Number of steps ................................ 5 +Number of accepted steps / line searches ....... 5 + + +Timing report +============= +Module CPU time Wall clock time +Total ................................. 3.723 (100.00%) 2.000 (100.00%) seconds +Energy and Gradient ................... 3.717 ( 99.86%) 2.000 (100.00%) seconds +Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds +Coordinate transformation ............. 0.002 ( 0.05%) 0.000 ( 0.00%) seconds +Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds +XYZ-file I/O .......................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds +Maximum memory usage ........................... 2.1926E+01 kB +Writing out molden info +Total processing time: 1.54 sec + + Job finished: Wed Jun 12 13:44:57 2019 diff --git a/arkane/data/terachem/ethane_output.geometry b/arkane/data/terachem/ethane_output.geometry new file mode 100644 index 0000000000..a407e36f69 --- /dev/null +++ b/arkane/data/terachem/ethane_output.geometry @@ -0,0 +1,13 @@ + + + *** Molecular Geometry (ANGS) *** +coordinates + +Type X Y Z Mass + C 0.6640965100 0.0039526500 0.0710079300 12.0000000000 + C -0.6640964700 -0.0039525300 -0.0710079000 12.0000000000 + H 1.2467586600 0.8898386900 -0.1613784000 1.0078250370 + H 1.1948397200 -0.8753068000 0.4224441400 1.0078250370 + H -1.1948397500 0.8753067300 -0.4224442100 1.0078250370 + H -1.2467586800 -0.8898387300 0.1613784400 1.0078250370 + diff --git a/arkane/data/terachem/ethanol_freq_output.out b/arkane/data/terachem/ethanol_freq_output.out new file mode 100644 index 0000000000..39034ce16a --- /dev/null +++ b/arkane/data/terachem/ethanol_freq_output.out @@ -0,0 +1,4009 @@ +Startfile from command line: input.in + + + *********************************************************** + * TeraChem v1.9-2018.07-dev * + * Hg Version: 83b657a651d5 * + * Development Version * + * Compiled without textures * + * Chemistry at the Speed of Graphics! * + *********************************************************** + * This program may only be used in connection with * + * a valid license from PetaChem, LLC. Use of this program * + * or results thereof indicates acceptance of all terms * + * and conditions stated in the license and that a valid * + * license agreement between the user and PetaChem, LLC * + * exists. PetaChem, LLC does not warrant the correctness * + * of results or their suitability for any purpose. * + * Please email bugs, suggestions, and comments to * + * help@petachem.com * + * * + *********************************************************** + + + *********************************************************** + * Compiled by toddmtz Tue Sep 18 21:35:53 PDT 2018 * + * Supported architectures: sm_30 sm_50 sm_61 sm_70 * + * Cuda compilation tools, release 9.2, V9.2.148 * + *********************************************************** + + + Job started Fri Nov 1 11:09:45 2019 + On g001 (available memory: 360291 MB) + +######################################### RUNTIME INFO ########################################## +terachem input.in + +NVRM version: NVIDIA UNIX x86_64 Kernel Module 418.67 Sat Apr 6 03:07:24 CDT 2019 +GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-28) (GCC) + + linux-vdso.so.1 => (0x00002aaaaaacd000) + libcurl.so.4 => /lib64/libcurl.so.4 (0x00002aaaaaccf000) + 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+ libssl3.so => /lib64/libssl3.so (0x00002aaadbccb000) + libsmime3.so => /lib64/libsmime3.so (0x00002aaadbf19000) + libnss3.so => /lib64/libnss3.so (0x00002aaadc140000) + libnssutil3.so => /lib64/libnssutil3.so (0x00002aaadc46d000) + libplds4.so => /lib64/libplds4.so (0x00002aaadc69c000) + libplc4.so => /lib64/libplc4.so (0x00002aaadc8a0000) + libnspr4.so => /lib64/libnspr4.so (0x00002aaadcaa5000) + libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00002aaadcce3000) + libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00002aaadcf30000) + libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00002aaadd218000) + libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00002aaadd44b000) + liblber-2.4.so.2 => /lib64/liblber-2.4.so.2 (0x00002aaadd64f000) + libldap-2.4.so.2 => /lib64/libldap-2.4.so.2 (0x00002aaadd85e000) + libz.so.1 => /lib64/libz.so.1 (0x00002aaaddab3000) + librt.so.1 => /lib64/librt.so.1 (0x00002aaaddcc9000) + libnvidia-fatbinaryloader.so.418.67 => /cm/local/apps/cuda/libs/current/lib64/libnvidia-fatbinaryloader.so.418.67 (0x00002aaadded1000) + libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00002aaade11f000) + libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00002aaade32d000) + libresolv.so.2 => /lib64/libresolv.so.2 (0x00002aaade531000) + libsasl2.so.3 => /lib64/libsasl2.so.3 (0x00002aaade74a000) + libselinux.so.1 => /lib64/libselinux.so.1 (0x00002aaade967000) + libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00002aaadeb8e000) + libpcre.so.1 => /lib64/libpcre.so.1 (0x00002aaadedc5000) + libfreebl3.so => /lib64/libfreebl3.so (0x00002aaadf027000) +################################################################################################# + + ********************** License Check ********************** + * Use license from: /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/license.dat + * Available Host id: E4434B0CFAEC + * Available Host id: E4434B0CFAEE + * Available Host id: E4434B0CFB0C + * Available Host id: E4434B0CFB0D + * Available Host id: 80000886FE80 + * Available Host id: 80000086FE80 + * License Host id: E4434B0CFAEC + * License expires: 2021-06-13 + ********************** License OK ************************* + _________________________________ + | DFTD3 V3.0 Rev 2 | + | S.Grimme, University Bonn | + | Aug 2013 | + _________________________________ + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys. 132 (2010), 154104 + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +Scratch directory: scr +Random number seed: 1289672432 + +XYZ coordinates coord.xyz +Jobname: output +Molden File Output: scr/output.molden +Using basis set: 6-311++gss +dmrgstart not found +Spin multiplicity: 1 +DIIS will use up to 10 vectors. +WF convergence threshold: 3.00e-05 +Using DIIS algorithm to converge WF +Maximum number of SCF iterations: 100 +Incremental fock with rebuild every 8 iterations +Will switch to conventional Fock if diffuse functions are detected +X-matrix tolerance: 1.00e-04 +PRECISION: DYNAMIC +DFT Functional requested: wb97x +Method: wB97X + wB97X exchange/correlation functional: 1.0 + Full range Hartree-Fock exchange: 0.157706 + LR Hartree-Fock exchange: 0.842294 + Range Correction Scaling: 0.300 a.u. + +********************************************************* +* WARNING * +* Dispersion correction is not supported for wb97x * +* Using non-standard parameters * +********************************************************* + +Wavefunction: RESTRICTED +DFT grid type: 4 +Using dynamic DFT grids. +Initial guess generated by maximum overlap + +******************************************** +********** FREQUENCY ANALYSIS ************** +******************************************** + +using 2 out of 2 CUDA devices + Device 0: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 0 + Device 1: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 1 +------------------------------------------------------------------- +Compiled with MAGMA support. MAGMA parameters: + Matrices larger than 5000 square will be treated with MAGMA + (Change by setting the MagmaMinN environment variable) + Magma will use 1 out of 2 GPUs + (Change by setting the MagmaNGPUs environment variable) +------------------------------------------------------------------- + CPU Memory Available: 48172.62 MegaWords + GPU Memory Available: 3804.06 MegaWords + Maximum recommended basis set size: 23500 basis functions + (limited by GPU memory) +------------------------------------------------------------------- +Using d-functions. Configuring GPUs accordingly. +0: CUBLAS initialized, available GPU memory: 26610MB +1: CUBLAS initialized, available GPU memory: 26610MB + +****** QM coordinates ****** +C 1.1637037027 -0.4055596389 -0.0000000928 +C -0.0054451149 0.5538149256 0.0000001386 +O -1.2008170014 -0.2159954272 0.0000011380 +H -1.9524898951 0.3776662760 -0.0000009971 +H 2.1103201944 0.1415108718 -0.0000002180 +H 1.1299245901 -1.0444602813 0.8856432522 +H 1.1299245270 -1.0444601549 -0.8856434824 +H 0.0352393591 1.1997917812 0.8877873087 +H 0.0352396382 1.1997916475 -0.8877870471 + +Basis set: 6-311++gss +Total atoms: 9 +Total charge: 0 +Total electrons: 26 (13-alpha, 13-beta) +Number electrons modeled by ECPs: 0 +Total orbitals: 111 +Total AO shells: 60 (39 S-shells; 18 P-shells; 3 D-shells; 0 F-shells; 0 G-shells) +Spin multiplicity: 1 +Nuclear repulsion energy (QM atoms): 81.910817127035 a.u. + +********************************************************************* +*** Frequency Analysis by Finite Difference of Analytic Gradients *** +********************************************************************* +Search for computed Hessian in scr/Hessian.bin ... ...Hessian not found. +Search for restart file in scr/Hessian.restart ... ...No restart file found. +Compute Hessian from scratch. +Computing the Hessian via finite differences with a 3 point formula +Using displacements of 0.0050 bohr +Numerical Hessian requires 54 displacements + +*** Reference Geometry *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.03 s +DFT grid points: 278586 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.77e-15 <<< +THRESPDP set to 1.00e+00 + >>> SWITCHING TO GRID 4 <<< + 1 0.7259356802 -153.1296402112 26.0000003592 -13.8970428281 -153.1296402112 0.37 + >>> SWITCHING TO GRID 0 <<< + 2 0.4339483772 -1.2656497383 25.9986086550 -15.6210275771 -154.3952899495 0.04 + 3 0.0332870602 -0.6447756559 25.9982743807 -14.9312633835 -155.0400656054 0.04 + 4 0.0085539303 -0.0116162481 25.9983003267 -14.9540274164 -155.0516818535 0.04 + >>> SWITCHING TO GRID 4 <<< + 5 0.0030401076 -0.0004521598 25.9999994932 -14.9611842525 -155.0521340133 0.33 + 6 0.0010024590 -0.0000640567 25.9999995561 -14.9613522264 -155.0521980700 0.34 + 7 0.0005571374 -0.0000066454 25.9999995938 -14.9621063426 -155.0522047154 0.33 + 8 0.0001392957 -0.0000009346 25.9999994095 -14.9614947053 -155.0522056500 0.33 +THRESPDP set to 3.17e-02 + 9 0.0000383201 +0.0000097198 25.9999996701 -14.9616048737 -155.0521959302 0.33 + 10 0.0000119387 -0.0000000042 25.9999996186 -14.9615889465 -155.0521959344 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521959344 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721259 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.153088, 1.775986, -0.000025} (|D| = 1.782572) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb +Writing out molden info +Completed initial gradient at reference geometry + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000060760 0.0000774946 0.0000002733 + -0.0001116833 -0.0001535241 -0.0000023905 + -0.0000065830 0.0000240368 0.0000016186 + 0.0000229158 -0.0000138372 -0.0000019786 + -0.0000026616 -0.0000296096 0.0000000379 + 0.0000141009 -0.0000107257 0.0000009052 + 0.0000140209 -0.0000107372 -0.0000011035 + 0.0000380094 0.0000590977 -0.0000420747 + 0.0000379567 0.0000578086 0.0000447089 +--------------------------------------------------- +Net gradient: -2.119072e-10 3.836516e-09 -3.471745e-09 +Net torque: -5.919785e-07 -3.933694e-06 -1.045207e-05 + +Total Dipole Moment: {0.060229, 0.698721, -0.000010} (|D| = 0.701312) a.u. + +Maximum gradient component at reference geometry: 1.54e-04 +Deal with potential Hessian restart +Will write Hessian.restart file +Positioned restart file at start of displacements + +*** Displacement 1 *** + Molecular Geometry (bohr) + C 2.204081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035719 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.16e-03 <<< + >>> Purifying P... IDMP = 1.82e-06 <<< + >>> Purifying P... IDMP = 6.30e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0006698964 -155.0521859417 25.9999995794 -14.9612573435 -155.0521859417 0.34 + 2 0.0000960080 -0.0000024470 25.9999996300 -14.9615575104 -155.0521883887 0.33 + 3 0.0000772633 -0.0000001466 25.9999997191 -14.9614045047 -155.0521885353 0.33 + 4 0.0000247226 -0.0000000090 25.9999996194 -14.9615173935 -155.0521885444 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521885444 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035718680 a.u. +CENTER OF MASS: {-0.060130, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.152649, 1.776831, -0.000009} (|D| = 1.783376) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0027434436 0.0002953420 -0.0000000653 + -0.0008945690 0.0001806984 -0.0000002676 + -0.0002213113 0.0001257002 0.0000001718 + 0.0000011107 -0.0000302424 -0.0000002216 + -0.0012648180 -0.0006317297 0.0000000045 + -0.0002263012 -0.0000367788 0.0000430336 + -0.0002262994 -0.0000367403 -0.0000430030 + 0.0000443128 0.0000669313 -0.0000401886 + 0.0000444348 0.0000668236 0.0000405384 +--------------------------------------------------- +Net gradient: 3.133712e-09 4.317438e-09 2.252650e-09 +Net torque: 1.588532e-07 -6.010987e-07 -5.649507e-07 + +Total Dipole Moment: {0.060056, 0.699054, -0.000004} (|D| = 0.701629) a.u. + + +*** Displacement 2 *** + Molecular Geometry (bohr) + C 2.194081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035724 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278590 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.45e-03 <<< + >>> Purifying P... IDMP = 7.72e-06 <<< + >>> Purifying P... IDMP = 1.27e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0013330613 -155.0521788171 25.9999996594 -14.9621797581 -155.0521788171 0.34 + 2 0.0001963702 -0.0000095843 25.9999996255 -14.9615285364 -155.0521884014 0.33 + 3 0.0001795395 -0.0000004647 25.9999996178 -14.9618935832 -155.0521888660 0.33 + 4 0.0000502096 -0.0000001688 25.9999996116 -14.9616353008 -155.0521890348 0.33 + 5 0.0000178461 -0.0000000159 25.9999996155 -14.9616954195 -155.0521890508 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521890508 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035723841 a.u. +CENTER OF MASS: {-0.061509, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.153658, 1.775306, -0.000010} (|D| = 1.781943) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0027411879 -0.0001181585 0.0000000025 + 0.0006528248 -0.0005110186 0.0000000140 + 0.0002099468 -0.0000646650 -0.0000000256 + 0.0000584927 -0.0000061478 -0.0000000147 + 0.0012464515 0.0005614241 -0.0000000072 + 0.0002525860 0.0000144651 -0.0000399887 + 0.0002525839 0.0000144843 0.0000399740 + 0.0000341104 0.0000547913 -0.0000430854 + 0.0000341989 0.0000548295 0.0000431311 +--------------------------------------------------- +Net gradient: 7.154717e-09 4.630776e-09 -1.568078e-10 +Net torque: 2.400487e-07 -2.052644e-07 -7.766051e-06 + +Total Dipole Moment: {0.060453, 0.698454, -0.000004} (|D| = 0.701065) a.u. + + +*** Displacement 3 *** + Molecular Geometry (bohr) + C 2.199081 -0.761397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.12e-03 <<< + >>> Purifying P... IDMP = 4.86e-06 <<< + >>> Purifying P... IDMP = 2.77e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0007520833 -155.0521828615 25.9999996286 -14.9615397899 -155.0521828615 0.34 + 2 0.0001170303 -0.0000049866 25.9999995767 -14.9616538004 -155.0521878481 0.33 + 3 0.0000707213 -0.0000003062 25.9999996458 -14.9615373938 -155.0521881543 0.33 + 4 0.0000391595 -0.0000000148 25.9999995940 -14.9616401612 -155.0521881691 0.33 + 5 0.0000088152 -0.0000000087 25.9999996230 -14.9615929813 -155.0521881778 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521881778 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722271 a.u. +CENTER OF MASS: {-0.060819, -0.017542, 0.000000} ANGS +DIPOLE MOMENT: {0.154398, 1.776122, -0.000008} (|D| = 1.782820) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002071280 0.0028685984 0.0000000030 + 0.0003225859 -0.0009238838 -0.0000000119 + -0.0001215405 0.0001057207 -0.0000000403 + -0.0000045123 -0.0000262462 -0.0000000028 + -0.0005897495 -0.0006239691 -0.0000000117 + -0.0000232750 -0.0007030357 0.0006407924 + -0.0000232774 -0.0007030316 -0.0006408099 + 0.0001162661 0.0000029180 -0.0000338533 + 0.0001163722 0.0000029298 0.0000339336 +--------------------------------------------------- +Net gradient: -2.447394e-09 6.318024e-10 -8.022747e-10 +Net torque: 2.395179e-07 -2.040048e-07 -3.449221e-06 + +Total Dipole Moment: {0.060744, 0.698775, -0.000003} (|D| = 0.701410) a.u. + + +*** Displacement 4 *** + Molecular Geometry (bohr) + C 2.199081 -0.771397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035720 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278590 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.44e-03 <<< + >>> Purifying P... IDMP = 7.69e-06 <<< + >>> Purifying P... IDMP = 8.78e-11 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0011288835 -155.0521779931 25.9999995704 -14.9612358674 -155.0521779931 0.34 + 2 0.0001960150 -0.0000102676 25.9999996322 -14.9615692588 -155.0521882607 0.33 + 3 0.0001134944 -0.0000005577 25.9999995986 -14.9615399322 -155.0521888184 0.33 + 4 0.0000264329 -0.0000000499 25.9999995636 -14.9615827882 -155.0521888683 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521888683 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720256 a.u. +CENTER OF MASS: {-0.060819, -0.018922, 0.000000} ANGS +DIPOLE MOMENT: {0.151718, 1.776030, -0.000005} (|D| = 1.782498) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002081912 -0.0027376029 -0.0000000358 + -0.0005326251 0.0006102714 0.0000000543 + 0.0000989573 -0.0000551027 -0.0000000694 + 0.0000500499 -0.0000059544 0.0000000032 + 0.0005726205 0.0005637899 -0.0000000104 + 0.0000505221 0.0006929431 -0.0006542380 + 0.0000505027 0.0006930001 0.0006542729 + -0.0000409457 0.0001193200 -0.0000483895 + -0.0000408861 0.0001193357 0.0000484129 +--------------------------------------------------- +Net gradient: 4.367119e-09 2.160583e-10 2.051557e-10 +Net torque: 2.184760e-07 -1.690781e-07 -2.260169e-05 + +Total Dipole Moment: {0.059690, 0.698738, -0.000002} (|D| = 0.701283) a.u. + + +*** Displacement 5 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 0.005000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278585 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.89e-03 <<< + >>> Purifying P... IDMP = 4.60e-06 <<< + >>> Purifying P... IDMP = 3.43e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0006486737 -155.0521832222 25.9999995177 -14.9617589117 -155.0521832222 0.34 + 2 0.0001047256 -0.0000051017 25.9999996619 -14.9615854903 -155.0521883239 0.33 + 3 0.0000692133 -0.0000002533 25.9999995390 -14.9616064234 -155.0521885773 0.34 + 4 0.0000176482 -0.0000000489 25.9999996010 -14.9615817993 -155.0521886262 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521886262 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721266 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000690} ANGS +DIPOLE MOMENT: {0.153105, 1.775801, 0.000783} (|D| = 1.782389) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000065279 0.0000766877 0.0029359298 + -0.0001189334 -0.0001549380 -0.0004206519 + -0.0000042854 0.0000288955 0.0000189912 + 0.0000277886 -0.0000177904 -0.0000021583 + -0.0000020103 -0.0000306010 -0.0002335041 + 0.0000634653 0.0006294772 -0.0011571658 + -0.0000355168 -0.0006464585 -0.0011556039 + 0.0001526455 -0.0000312383 -0.0000367337 + -0.0000766218 0.0001459675 0.0000508989 +--------------------------------------------------- +Net gradient: 3.730416e-09 1.724549e-09 2.194161e-09 +Net torque: -3.652911e-06 -6.692263e-06 8.738359e-07 + +Total Dipole Moment: {0.060236, 0.698648, 0.000308} (|D| = 0.701240) a.u. + + +*** Displacement 6 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.005000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278585 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.96e-03 <<< + >>> Purifying P... IDMP = 7.10e-06 <<< + >>> Purifying P... IDMP = 1.06e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0013050934 -155.0521780021 25.9999995825 -14.9615787267 -155.0521780021 0.34 + 2 0.0001997616 -0.0000103071 25.9999996201 -14.9615946784 -155.0521883091 0.33 + 3 0.0000486910 -0.0000006133 25.9999996029 -14.9615791227 -155.0521889225 0.33 + 4 0.0000121078 -0.0000000360 25.9999996257 -14.9615951311 -155.0521889585 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521889585 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721266 a.u. +CENTER OF MASS: {-0.060819, -0.018232, -0.000689} ANGS +DIPOLE MOMENT: {0.153081, 1.776023, -0.000566} (|D| = 1.782608) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000015562 0.0000603028 -0.0029495242 + -0.0001124379 -0.0001590731 0.0004130048 + -0.0000094781 0.0000264913 -0.0000170726 + 0.0000254261 -0.0000165740 0.0000020405 + -0.0000048788 -0.0000299240 0.0002334535 + -0.0000362691 -0.0006443370 0.0011556171 + 0.0000636975 0.0006403663 0.0011701578 + -0.0000774987 0.0001517901 -0.0000445859 + 0.0001530000 -0.0000290395 0.0000369082 +--------------------------------------------------- +Net gradient: 4.839183e-09 2.899275e-09 -8.814581e-10 +Net torque: 2.739680e-06 8.689811e-06 -5.628905e-06 + +Total Dipole Moment: {0.060226, 0.698736, -0.000223} (|D| = 0.701327) a.u. + + +*** Displacement 7 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.005290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278594 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.74e-03 <<< + >>> Purifying P... IDMP = 3.97e-06 <<< + >>> Purifying P... IDMP = 2.37e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0008182662 -155.0521833602 25.9999996264 -14.9616194812 -155.0521833602 0.34 + 2 0.0001890963 -0.0000062558 25.9999995723 -14.9613138127 -155.0521896160 0.33 + 3 0.0001829801 -0.0000003075 25.9999996193 -14.9616811127 -155.0521899235 0.33 + 4 0.0000401025 -0.0000001289 25.9999996109 -14.9614365629 -155.0521900524 0.33 + 5 0.0000064942 -0.0000000081 25.9999995776 -14.9614838885 -155.0521900605 0.32 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521900605 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721805 a.u. +CENTER OF MASS: {-0.060130, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.163508, 1.779159, -0.000110} (|D| = 1.786657) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0007765601 0.0005079294 0.0000079807 + 0.0023193423 -0.0002879104 0.0000002253 + -0.0009632703 -0.0002231038 -0.0000007359 + -0.0000990159 -0.0001453425 0.0000001552 + -0.0000859368 0.0000533556 -0.0000003924 + 0.0000139520 -0.0000167918 -0.0000017030 + 0.0000135266 -0.0000205256 -0.0000048573 + -0.0002111593 0.0000662054 -0.0000420034 + -0.0002108824 0.0000661844 0.0000413323 +--------------------------------------------------- +Net gradient: -3.904368e-09 7.273884e-10 1.510109e-09 +Net torque: -4.314869e-07 -2.782518e-06 -7.942271e-06 + +Total Dipole Moment: {0.064329, 0.699970, -0.000043} (|D| = 0.702919) a.u. + + +*** Displacement 8 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.015290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278583 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.37e-03 <<< + >>> Purifying P... IDMP = 7.20e-06 <<< + >>> Purifying P... IDMP = 1.19e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0016375673 -155.0521730594 25.9999996661 -14.9614376283 -155.0521730594 0.34 + 2 0.0003721901 -0.0000148492 25.9999996387 -14.9620087859 -155.0521879087 0.33 + 3 0.0003310614 -0.0000006500 25.9999995772 -14.9613378321 -155.0521885586 0.33 + 4 0.0000653615 -0.0000004013 25.9999995751 -14.9617631213 -155.0521889599 0.33 + 5 0.0000146531 -0.0000000140 25.9999995887 -14.9616885471 -155.0521889739 0.32 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521889739 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720713 a.u. +CENTER OF MASS: {-0.061509, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.142770, 1.772762, -0.000008} (|D| = 1.778501) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007637500 -0.0003462450 0.0000000639 + -0.0025636813 -0.0000470522 -0.0000000530 + 0.0009671171 0.0002887817 -0.0000000586 + 0.0001522048 0.0001119948 0.0000000092 + 0.0000782082 -0.0001135840 -0.0000000170 + 0.0000136352 -0.0000022037 0.0000002634 + 0.0000136213 -0.0000021681 -0.0000002939 + 0.0002875352 0.0000552284 -0.0000411910 + 0.0002876099 0.0000552555 0.0000412740 +--------------------------------------------------- +Net gradient: 4.696840e-10 7.363680e-09 -2.886055e-09 +Net torque: 2.745001e-07 -2.141658e-07 -8.038696e-07 + +Total Dipole Moment: {0.056170, 0.697453, -0.000003} (|D| = 0.699711) a.u. + + +*** Displacement 9 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.051558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278592 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.77e-03 <<< + >>> Purifying P... IDMP = 4.74e-06 <<< + >>> Purifying P... IDMP = 1.33e-15 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0008436600 -155.0521802847 25.9999994803 -14.9613248423 -155.0521802847 0.34 + 2 0.0002496211 -0.0000082762 25.9999994970 -14.9611651140 -155.0521885609 0.33 + 3 0.0002541122 -0.0000004032 25.9999995423 -14.9616980610 -155.0521889641 0.33 + 4 0.0000379662 -0.0000002466 25.9999995268 -14.9613743018 -155.0521892107 0.33 + 5 0.0000077141 -0.0000000243 25.9999995532 -14.9614290808 -155.0521892349 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521892349 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720505 a.u. +CENTER OF MASS: {-0.060819, -0.017542, 0.000000} ANGS +DIPOLE MOMENT: {0.155467, 1.781260, -0.000006} (|D| = 1.788032) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003382396 -0.0006897948 -0.0000000170 + -0.0002246102 0.0026827396 0.0000000699 + -0.0004723803 -0.0007124286 -0.0000000250 + 0.0001543458 0.0000423460 -0.0000000144 + -0.0000959206 0.0000359418 -0.0000000147 + 0.0000982220 -0.0000839931 -0.0000053457 + 0.0000982551 -0.0000839890 0.0000053357 + 0.0000518733 -0.0005954409 -0.0006244880 + 0.0000519802 -0.0005953818 0.0006244976 +--------------------------------------------------- +Net gradient: 4.829458e-09 -7.328538e-10 -1.626249e-09 +Net torque: 2.307586e-07 -2.291671e-07 -8.327936e-06 + +Total Dipole Moment: {0.061165, 0.700796, -0.000002} (|D| = 0.703460) a.u. + + +*** Displacement 10 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.041558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278581 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.73e-03 <<< + >>> Purifying P... IDMP = 9.11e-06 <<< + >>> Purifying P... IDMP = 1.41e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0011192376 -155.0521721938 25.9999995669 -14.9622031646 -155.0521721938 0.34 + 2 0.0003773741 -0.0000147448 25.9999995463 -14.9619619414 -155.0521869386 0.33 + 3 0.0002304120 -0.0000007811 25.9999995802 -14.9615438959 -155.0521877197 0.33 + 4 0.0000621529 -0.0000002474 25.9999995663 -14.9618239069 -155.0521879671 0.33 + 5 0.0000197352 -0.0000000276 25.9999996089 -14.9617364406 -155.0521879947 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521879947 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722024 a.u. +CENTER OF MASS: {-0.060819, -0.018922, 0.000000} ANGS +DIPOLE MOMENT: {0.150656, 1.770675, -0.000006} (|D| = 1.777073) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003489912 0.0008453636 -0.0000000478 + 0.0000125401 -0.0030056876 0.0000000013 + 0.0004569630 0.0007699734 -0.0000000636 + -0.0001062323 -0.0000758508 0.0000000062 + 0.0000847942 -0.0000973731 -0.0000000090 + -0.0000715226 0.0000668494 0.0000034939 + -0.0000715200 0.0000668859 -0.0000034543 + 0.0000219461 0.0007149080 0.0005356399 + 0.0000220267 0.0007149305 -0.0005355666 +--------------------------------------------------- +Net gradient: 3.985037e-09 -7.514654e-10 2.654414e-11 +Net torque: 2.517581e-07 -2.078893e-07 -7.855355e-06 + +Total Dipole Moment: {0.059272, 0.696632, -0.000002} (|D| = 0.699149) a.u. + + +*** Displacement 11 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.005000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278585 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.28e-03 <<< + >>> Purifying P... IDMP = 6.73e-06 <<< + >>> Purifying P... IDMP = 6.38e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0005560592 -155.0521805450 25.9999995800 -14.9613483283 -155.0521805450 0.34 + 2 0.0001983136 -0.0000072830 25.9999996007 -14.9614992058 -155.0521878280 0.33 + 3 0.0001114391 -0.0000004376 25.9999996362 -14.9616783260 -155.0521882656 0.34 + 4 0.0000411594 -0.0000000462 25.9999995516 -14.9615424543 -155.0521883118 0.33 + 5 0.0000143710 -0.0000000309 25.9999995848 -14.9616021816 -155.0521883427 0.32 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521883427 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721269 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000690} ANGS +DIPOLE MOMENT: {0.153147, 1.775930, 0.005171} (|D| = 1.782528) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000047803 0.0000765594 -0.0004171900 + -0.0001177700 -0.0001391724 0.0030135167 + -0.0000083935 0.0000272703 -0.0003245545 + 0.0000281155 -0.0000180357 -0.0000056144 + -0.0000015609 -0.0000297745 -0.0000131667 + -0.0001039750 0.0000878864 0.0000046207 + 0.0001316795 -0.0001091250 0.0000027448 + 0.0000426155 -0.0005060132 -0.0011800453 + 0.0000340672 0.0006104049 -0.0010803089 +--------------------------------------------------- +Net gradient: -1.796162e-09 2.750141e-10 2.369814e-09 +Net torque: 3.071470e-06 -2.096236e-06 -5.343872e-06 + +Total Dipole Moment: {0.060252, 0.698699, 0.002034} (|D| = 0.701295) a.u. + + +*** Displacement 12 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 -0.005000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278585 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.15e-03 <<< + >>> Purifying P... IDMP = 7.11e-06 <<< + >>> Purifying P... IDMP = 1.12e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0010514632 -155.0521730655 25.9999995502 -14.9616006304 -155.0521730655 0.34 + 2 0.0002289964 -0.0000143419 25.9999995994 -14.9615717745 -155.0521874074 0.33 + 3 0.0000543026 -0.0000009492 25.9999995554 -14.9616089394 -155.0521883566 0.33 + 4 0.0000268603 -0.0000000264 25.9999994619 -14.9615557862 -155.0521883830 0.32 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521883830 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721269 a.u. +CENTER OF MASS: {-0.060819, -0.018232, -0.000689} ANGS +DIPOLE MOMENT: {0.153014, 1.775828, -0.004994} (|D| = 1.782415) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000033134 0.0000746139 0.0004152872 + -0.0000983642 -0.0001373394 -0.0030363177 + -0.0000091124 0.0000217216 0.0003295040 + 0.0000188503 -0.0000145974 0.0000055697 + -0.0000060564 -0.0000310059 0.0000134747 + 0.0001313390 -0.0001086971 -0.0000023888 + -0.0001042055 0.0000901494 -0.0000018508 + 0.0000305609 0.0006148943 0.0010905465 + 0.0000403034 -0.0005097385 0.0011861735 +--------------------------------------------------- +Net gradient: 1.884466e-09 9.242239e-10 -1.611568e-09 +Net torque: -7.211190e-06 5.835152e-06 -8.450328e-06 + +Total Dipole Moment: {0.060200, 0.698659, -0.001965} (|D| = 0.701251) a.u. + + +*** Displacement 13 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.264215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035725 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278583 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.75e-03 <<< + >>> Purifying P... IDMP = 4.34e-06 <<< + >>> Purifying P... IDMP = 3.18e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0009931725 -155.0521812277 25.9999995776 -14.9619242037 -155.0521812277 0.34 + 2 0.0001826118 -0.0000070129 25.9999995659 -14.9616339326 -155.0521882406 0.33 + 3 0.0001526455 -0.0000004003 25.9999996682 -14.9618109367 -155.0521886410 0.33 + 4 0.0000479007 -0.0000000652 25.9999995535 -14.9616569694 -155.0521887062 0.33 + 5 0.0000158848 -0.0000000262 25.9999995887 -14.9617197441 -155.0521887324 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521887324 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035724811 a.u. +CENTER OF MASS: {-0.059900, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.140810, 1.772834, -0.000076} (|D| = 1.778417) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002198616 -0.0000346459 -0.0000015722 + -0.0010872179 -0.0006284850 0.0000123437 + 0.0030259761 -0.0006298315 -0.0000035743 + -0.0016715960 0.0013388974 -0.0000000590 + -0.0000311980 -0.0000050183 -0.0000002293 + 0.0000260417 -0.0000151836 -0.0000034396 + 0.0000259369 -0.0000144140 0.0000038706 + -0.0000338591 -0.0000074683 -0.0000716007 + -0.0000342197 -0.0000038527 0.0000642610 +--------------------------------------------------- +Net gradient: 2.331474e-09 -1.951515e-09 2.335404e-10 +Net torque: 5.344862e-06 -3.453501e-06 -4.965310e-06 + +Total Dipole Moment: {0.055399, 0.697481, -0.000030} (|D| = 0.699678) a.u. + + +*** Displacement 14 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.274215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035718 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278584 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.30e-03 <<< + >>> Purifying P... IDMP = 6.97e-06 <<< + >>> Purifying P... IDMP = 1.36e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0020108250 -155.0521724512 25.9999996161 -14.9609880183 -155.0521724512 0.34 + 2 0.0003994745 -0.0000139268 25.9999995728 -14.9616739524 -155.0521863780 0.33 + 3 0.0003201609 -0.0000006492 25.9999995632 -14.9612211645 -155.0521870272 0.33 + 4 0.0000830367 -0.0000003843 25.9999995736 -14.9615525655 -155.0521874116 0.33 + 5 0.0000206534 -0.0000000253 25.9999995812 -14.9614545289 -155.0521874368 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521874368 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035717703 a.u. +CENTER OF MASS: {-0.061738, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.165388, 1.779014, -0.000006} (|D| = 1.786685) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002142259 0.0001853104 -0.0000001868 + 0.0008539237 0.0003095115 0.0000004260 + -0.0030547222 0.0007172042 -0.0000001942 + 0.0017435171 -0.0013968409 0.0000000513 + 0.0000219316 -0.0000556495 -0.0000000042 + 0.0000012119 -0.0000044520 0.0000037920 + 0.0000012276 -0.0000043578 -0.0000036645 + 0.0001093132 0.0001245713 -0.0000162639 + 0.0001093725 0.0001247078 0.0000160449 +--------------------------------------------------- +Net gradient: 1.270791e-09 4.885050e-09 5.824525e-10 +Net torque: 3.378044e-07 -2.136714e-07 -1.454877e-05 + +Total Dipole Moment: {0.065068, 0.699913, -0.000002} (|D| = 0.702931) a.u. + + +*** Displacement 15 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.403172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278582 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.50e-03 <<< + >>> Purifying P... IDMP = 7.64e-06 <<< + >>> Purifying P... IDMP = 7.21e-11 <<< + >>> Purifying P... IDMP = 1.94e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0011450582 -155.0521843530 25.9999995696 -14.9627883222 -155.0521843530 0.34 + 2 0.0001538191 -0.0000063397 25.9999996751 -14.9628251585 -155.0521906927 0.33 + 3 0.0001042700 -0.0000002907 25.9999995738 -14.9626781417 -155.0521909834 0.33 + 4 0.0000243178 -0.0000000767 25.9999996322 -14.9627240526 -155.0521910602 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521910602 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721046 a.u. +CENTER OF MASS: {-0.060819, -0.017313, 0.000000} ANGS +DIPOLE MOMENT: {0.149837, 1.770445, -0.000003} (|D| = 1.776775) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000844871 0.0001626894 -0.0000001039 + -0.0003734446 -0.0009099841 0.0000000307 + -0.0006781962 0.0020937280 -0.0000000573 + 0.0011324820 -0.0012695122 0.0000000035 + 0.0000231124 -0.0000441986 -0.0000000138 + 0.0000090588 -0.0000014908 -0.0000011157 + 0.0000090941 -0.0000014262 0.0000011839 + -0.0001033404 -0.0000148990 -0.0000414678 + -0.0001032472 -0.0000149058 0.0000415370 +--------------------------------------------------- +Net gradient: 5.919985e-09 7.981515e-10 -3.408098e-09 +Net torque: 2.459747e-07 -2.028116e-07 -1.242471e-05 + +Total Dipole Moment: {0.058950, 0.696541, -0.000001} (|D| = 0.699032) a.u. + + +*** Displacement 16 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.413172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278581 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.88e-03 <<< + >>> Purifying P... IDMP = 1.09e-05 <<< + >>> Purifying P... IDMP = 1.75e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0011368124 -155.0521798637 25.9999996856 -14.9607888152 -155.0521798637 0.34 + 2 0.0003289957 -0.0000105006 25.9999996862 -14.9600907809 -155.0521903643 0.33 + 3 0.0002369490 -0.0000005406 25.9999996854 -14.9607854908 -155.0521909050 0.33 + 4 0.0000577988 -0.0000002241 25.9999996839 -14.9603987648 -155.0521911291 0.33 + 5 0.0000111417 -0.0000000057 25.9999996410 -14.9604474495 -155.0521911348 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521911348 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721472 a.u. +CENTER OF MASS: {-0.060819, -0.019151, 0.000000} ANGS +DIPOLE MOMENT: {0.156375, 1.781523, -0.000008} (|D| = 1.788373) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000962295 -0.0000064754 -0.0000000531 + 0.0001387792 0.0005849907 -0.0000000564 + 0.0006667189 -0.0020250427 -0.0000000263 + -0.0010724682 0.0012298011 0.0000000071 + -0.0000296031 -0.0000161555 -0.0000000037 + 0.0000180461 -0.0000186477 0.0000019689 + 0.0000180504 -0.0000185940 -0.0000019187 + 0.0001782919 0.0001350446 -0.0000426590 + 0.0001784132 0.0001350788 0.0000427425 +--------------------------------------------------- +Net gradient: -1.127531e-09 -1.804957e-10 1.349565e-09 +Net torque: 2.403446e-07 -2.223571e-07 3.774517e-06 + +Total Dipole Moment: {0.061522, 0.700900, -0.000003} (|D| = 0.703595) a.u. + + +*** Displacement 17 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.005002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278581 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.39e-03 <<< + >>> Purifying P... IDMP = 3.09e-06 <<< + >>> Purifying P... IDMP = 1.88e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0005662783 -155.0521902798 25.9999995708 -14.9614150588 -155.0521902798 0.34 + 2 0.0001660243 -0.0000047915 25.9999995369 -14.9617683671 -155.0521950714 0.33 + 3 0.0001325822 -0.0000002841 25.9999996041 -14.9614029890 -155.0521953555 0.33 + 4 0.0000386263 -0.0000000488 25.9999995391 -14.9616258275 -155.0521954043 0.33 + 5 0.0000052622 -0.0000000037 25.9999995399 -14.9615877829 -155.0521954080 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521954080 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721257 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000920} ANGS +DIPOLE MOMENT: {0.153125, 1.775890, -0.007354} (|D| = 1.782494) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000038810 0.0000772690 0.0000203751 + -0.0001141136 -0.0001571016 -0.0003231407 + -0.0000072426 0.0000305057 0.0002300251 + 0.0000259583 -0.0000178013 -0.0000101382 + -0.0000042233 -0.0000305033 0.0000035429 + 0.0000170286 -0.0000169056 0.0000006446 + 0.0000106330 -0.0000035317 -0.0000002636 + -0.0000882263 -0.0000151306 -0.0000034295 + 0.0001640689 0.0001332038 0.0000823844 +--------------------------------------------------- +Net gradient: 1.965079e-09 4.344569e-09 1.124774e-10 +Net torque: -4.631212e-06 3.636036e-06 -1.068698e-05 + +Total Dipole Moment: {0.060243, 0.698683, -0.002893} (|D| = 0.701282) a.u. + + +*** Displacement 18 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 -0.004998 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278581 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.82e-03 <<< + >>> Purifying P... IDMP = 5.98e-06 <<< + >>> Purifying P... IDMP = 8.49e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0010611241 -155.0521860633 25.9999996596 -14.9615916508 -155.0521860633 0.34 + 2 0.0002388259 -0.0000087036 25.9999995864 -14.9615824341 -155.0521947669 0.33 + 3 0.0000445742 -0.0000005841 25.9999996287 -14.9615888432 -155.0521953510 0.33 + 4 0.0000112144 -0.0000000252 25.9999996350 -14.9615832984 -155.0521953761 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521953761 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721257 a.u. +CENTER OF MASS: {-0.060819, -0.018232, -0.000919} ANGS +DIPOLE MOMENT: {0.153099, 1.775964, 0.007526} (|D| = 1.782567) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000017713 0.0000753242 -0.0000233947 + -0.0001141340 -0.0001560728 0.0003217560 + -0.0000055796 0.0000235106 -0.0002372549 + 0.0000229414 -0.0000140777 0.0000127498 + -0.0000042570 -0.0000302789 -0.0000036758 + 0.0000104013 -0.0000040844 0.0000016008 + 0.0000165471 -0.0000150540 0.0000014195 + 0.0001635353 0.0001356999 -0.0000779431 + -0.0000876819 -0.0000149592 0.0000047403 +--------------------------------------------------- +Net gradient: 1.375399e-09 7.550018e-09 -2.256894e-09 +Net torque: 1.669260e-05 -1.229483e-05 -5.946560e-06 + +Total Dipole Moment: {0.060233, 0.698713, 0.002961} (|D| = 0.701310) a.u. + + +*** Displacement 19 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.684671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035725 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278583 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.42e-03 <<< + >>> Purifying P... IDMP = 2.57e-06 <<< + >>> Purifying P... IDMP = 1.09e-11 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0005620307 -155.0521877154 25.9999995800 -14.9620914601 -155.0521877154 0.34 + 2 0.0002366955 -0.0000034752 25.9999995928 -14.9626411091 -155.0521911905 0.33 + 3 0.0001954226 -0.0000001366 25.9999995024 -14.9621936141 -155.0521913272 0.33 + 4 0.0000346020 -0.0000001277 25.9999995320 -14.9624480504 -155.0521914549 0.33 + 5 0.0000039289 -0.0000000214 25.9999995847 -14.9624216278 -155.0521914763 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521914763 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035725297 a.u. +CENTER OF MASS: {-0.060761, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.156237, 1.776279, -0.000063} (|D| = 1.783137) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000324937 0.0000486169 0.0000003629 + -0.0002397001 -0.0000262970 -0.0000023217 + -0.0017268848 0.0011413611 0.0000051381 + 0.0018872556 -0.0012428032 -0.0000018614 + -0.0000102723 -0.0000233292 0.0000001250 + 0.0000155794 -0.0000115531 0.0000004744 + 0.0000156678 -0.0000119475 -0.0000010636 + 0.0000455154 0.0000629073 -0.0000467540 + 0.0000453341 0.0000630427 0.0000459034 +--------------------------------------------------- +Net gradient: 1.260820e-09 -1.889173e-09 3.213836e-09 +Net torque: -7.303551e-06 4.944083e-06 -5.694113e-06 + +Total Dipole Moment: {0.061468, 0.698837, -0.000025} (|D| = 0.701535) a.u. + + +*** Displacement 20 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.694671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035717 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278586 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.38e-03 <<< + >>> Purifying P... IDMP = 3.13e-06 <<< + >>> Purifying P... IDMP = 1.04e-15 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0011208132 -155.0521854388 25.9999996132 -14.9614123724 -155.0521854388 0.34 + 2 0.0004715887 -0.0000053134 25.9999995381 -14.9603215287 -155.0521907522 0.33 + 3 0.0003034648 -0.0000002711 25.9999995424 -14.9611209755 -155.0521910233 0.33 + 4 0.0000483311 -0.0000003233 25.9999995613 -14.9607254387 -155.0521913466 0.33 + 5 0.0000083056 +0.0000000032 25.9999995375 -14.9607553972 -155.0521913435 0.32 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521913435 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035717221 a.u. +CENTER OF MASS: {-0.060877, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.149919, 1.775663, -0.000008} (|D| = 1.781981) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000258712 0.0001031308 -0.0000000854 + 0.0000125683 -0.0002854793 -0.0000002203 + 0.0016965057 -0.0010665091 0.0000001675 + -0.0018210571 0.0011880296 -0.0000000985 + 0.0000019479 -0.0000371094 0.0000000046 + 0.0000117517 -0.0000076876 -0.0000006757 + 0.0000117718 -0.0000076387 0.0000007284 + 0.0000302551 0.0000566412 -0.0000381363 + 0.0000303895 0.0000566203 0.0000383118 +--------------------------------------------------- +Net gradient: 4.040434e-09 -2.262510e-09 -3.872263e-09 +Net torque: 4.271041e-08 -1.929671e-07 -5.468490e-06 + +Total Dipole Moment: {0.058982, 0.698594, -0.000003} (|D| = 0.701080) a.u. + + +*** Displacement 21 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.718686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278582 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.08e-03 <<< + >>> Purifying P... IDMP = 1.64e-06 <<< + >>> Purifying P... IDMP = 1.44e-15 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004804676 -155.0521915109 25.9999995780 -14.9608350919 -155.0521915109 0.34 + 2 0.0001050037 -0.0000015328 25.9999995836 -14.9610747949 -155.0521930437 0.33 + 3 0.0000946838 -0.0000000474 25.9999995393 -14.9608822678 -155.0521930910 0.33 + 4 0.0000125872 -0.0000000533 25.9999996058 -14.9610051977 -155.0521931444 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521931444 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720502 a.u. +CENTER OF MASS: {-0.060819, -0.018174, 0.000000} ANGS +DIPOLE MOMENT: {0.154053, 1.778220, -0.000008} (|D| = 1.784881) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000128392 0.0000667206 -0.0000000890 + -0.0002470803 -0.0001007381 -0.0000000431 + 0.0013495544 -0.0012182916 -0.0000000117 + -0.0011751642 0.0011744142 -0.0000000143 + -0.0000076029 -0.0000264629 0.0000000084 + 0.0000126542 -0.0000089337 -0.0000018537 + 0.0000126536 -0.0000088867 0.0000019050 + 0.0000338550 0.0000610834 -0.0000438878 + 0.0000339748 0.0000610911 0.0000439890 +--------------------------------------------------- +Net gradient: 5.164890e-09 -3.675989e-09 2.848523e-09 +Net torque: 2.441193e-07 -2.284852e-07 -1.395914e-05 + +Total Dipole Moment: {0.060609, 0.699600, -0.000003} (|D| = 0.702221) a.u. + + +*** Displacement 22 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.708686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278584 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.65e-03 <<< + >>> Purifying P... IDMP = 4.05e-06 <<< + >>> Purifying P... IDMP = 3.04e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0009746603 -155.0521878006 25.9999996228 -14.9618551154 -155.0521878006 0.34 + 2 0.0002823340 -0.0000046992 25.9999995823 -14.9624382230 -155.0521924999 0.34 + 3 0.0002242738 -0.0000001888 25.9999996089 -14.9619334407 -155.0521926886 0.33 + 4 0.0000457813 -0.0000001609 25.9999996154 -14.9622127057 -155.0521928496 0.33 + 5 0.0000071407 +0.0000000117 25.9999995683 -14.9621798925 -155.0521928379 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521928379 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722016 a.u. +CENTER OF MASS: {-0.060819, -0.018290, 0.000000} ANGS +DIPOLE MOMENT: {0.152248, 1.773742, -0.000007} (|D| = 1.780264) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000095695 0.0000864101 -0.0000000561 + 0.0000148556 -0.0002162505 -0.0000000375 + -0.0013861991 0.0012784407 -0.0000000532 + 0.0012494982 -0.0012127701 0.0000000107 + -0.0000002490 -0.0000347168 -0.0000000004 + 0.0000141566 -0.0000102509 0.0000021520 + 0.0000141556 -0.0000102111 -0.0000021154 + 0.0000420567 0.0000596722 -0.0000390105 + 0.0000421550 0.0000596781 0.0000391093 +--------------------------------------------------- +Net gradient: -1.049467e-09 1.750119e-09 -1.025365e-09 +Net torque: 2.561961e-07 -2.101921e-07 -2.784265e-06 + +Total Dipole Moment: {0.059899, 0.697838, -0.000003} (|D| = 0.700404) a.u. + + +*** Displacement 23 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 0.004998 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278585 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.45e-04 <<< + >>> Purifying P... IDMP = 1.06e-06 <<< + >>> Purifying P... IDMP = 2.66e-12 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004880572 -155.0521939376 25.9999995742 -14.9617544422 -155.0521939376 0.34 + 2 0.0001461706 -0.0000022110 25.9999996296 -14.9614524016 -155.0521961486 0.33 + 3 0.0001312674 -0.0000000754 25.9999995721 -14.9617294255 -155.0521962240 0.33 + 4 0.0000266287 -0.0000000680 25.9999996231 -14.9615656860 -155.0521962921 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521962921 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721257 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000058} ANGS +DIPOLE MOMENT: {0.153040, 1.775920, 0.004668} (|D| = 1.782508) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000044763 0.0000773012 -0.0000022722 + -0.0001039029 -0.0001487447 -0.0000063107 + -0.0000106936 0.0000178951 -0.0000172875 + 0.0000224545 -0.0000109286 0.0000212953 + -0.0000044645 -0.0000307825 0.0000035320 + 0.0000141138 -0.0000108251 0.0000017004 + 0.0000135277 -0.0000104059 -0.0000005634 + 0.0000331965 0.0000607494 -0.0000433774 + 0.0000402456 0.0000557457 0.0000432821 +--------------------------------------------------- +Net gradient: 7.124172e-10 4.617750e-09 -1.192219e-09 +Net torque: 8.237369e-06 1.703539e-05 -1.493992e-05 + +Total Dipole Moment: {0.060210, 0.698695, 0.001836} (|D| = 0.701287) a.u. + + +*** Displacement 24 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.005002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278585 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.24e-03 <<< + >>> Purifying P... IDMP = 2.22e-06 <<< + >>> Purifying P... IDMP = 1.19e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0009525272 -155.0521918716 25.9999995760 -14.9615676870 -155.0521918716 0.34 + 2 0.0002459919 -0.0000040084 25.9999995927 -14.9616064095 -155.0521958801 0.33 + 3 0.0000432670 -0.0000002229 25.9999995912 -14.9615547475 -155.0521961029 0.33 + 4 0.0000278575 -0.0000000177 25.9999995962 -14.9616200159 -155.0521961206 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521961206 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721257 a.u. +CENTER OF MASS: {-0.060819, -0.018232, -0.000058} ANGS +DIPOLE MOMENT: {0.153178, 1.776111, -0.004724} (|D| = 1.782710) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000003691 0.0000757867 0.0000024882 + -0.0001279158 -0.0001638766 0.0000075721 + -0.0000045463 0.0000288175 0.0000146437 + 0.0000290328 -0.0000162408 -0.0000191854 + -0.0000030668 -0.0000299144 -0.0000035921 + 0.0000131171 -0.0000090491 -0.0000008792 + 0.0000138749 -0.0000095998 -0.0000005333 + 0.0000435220 0.0000593742 -0.0000414123 + 0.0000363578 0.0000647106 0.0000408971 +--------------------------------------------------- +Net gradient: 6.547447e-09 8.138211e-09 -1.135668e-09 +Net torque: -5.042804e-06 -1.497085e-05 -3.978071e-06 + +Total Dipole Moment: {0.060265, 0.698770, -0.001858} (|D| = 0.701367) a.u. + + +*** Displacement 25 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.992927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035719 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278587 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.19e-04 <<< + >>> Purifying P... IDMP = 9.55e-07 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004711321 -155.0521904612 25.9999996096 -14.9611849908 -155.0521904612 0.34 + 2 0.0001206236 -0.0000017655 25.9999995756 -14.9608271135 -155.0521922267 0.33 + 3 0.0000659049 -0.0000001139 25.9999996302 -14.9610218234 -155.0521923406 0.33 + 4 0.0000130449 -0.0000000354 25.9999996617 -14.9609110185 -155.0521923760 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521923760 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035718500 a.u. +CENTER OF MASS: {-0.060761, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.151895, 1.775056, 0.000015} (|D| = 1.781543) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0012485634 -0.0004968227 0.0000003521 + -0.0001922244 -0.0002424618 -0.0000007613 + -0.0000350845 0.0000512054 -0.0000068790 + 0.0000177767 -0.0000206476 0.0000081761 + 0.0013470535 0.0006027560 -0.0000002275 + 0.0000152588 -0.0000063230 0.0000017010 + 0.0000152242 -0.0000063338 -0.0000017326 + 0.0000401010 0.0000590248 -0.0000399511 + 0.0000404571 0.0000596010 0.0000393249 +--------------------------------------------------- +Net gradient: -9.672997e-10 -1.567046e-09 2.700339e-09 +Net torque: 7.106866e-06 1.425254e-05 -7.871553e-06 + +Total Dipole Moment: {0.059760, 0.698355, 0.000006} (|D| = 0.700907) a.u. + + +*** Displacement 26 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.982927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035724 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278580 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.68e-03 <<< + >>> Purifying P... IDMP = 3.48e-06 <<< + >>> Purifying P... IDMP = 1.70e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0005903780 -155.0521893711 25.9999996183 -14.9617844702 -155.0521893711 0.34 + 2 0.0001824429 -0.0000031366 25.9999996529 -14.9623924177 -155.0521925077 0.33 + 3 0.0000988245 -0.0000002035 25.9999995995 -14.9621568812 -155.0521927113 0.33 + 4 0.0000153960 -0.0000000844 25.9999996602 -14.9622505268 -155.0521927957 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521927957 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035724023 a.u. +CENTER OF MASS: {-0.060877, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.154108, 1.776786, -0.000004} (|D| = 1.783456) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0012614170 0.0006634899 -0.0000000262 + -0.0000263540 -0.0000708698 0.0000000144 + 0.0000195845 0.0000019707 -0.0000004436 + 0.0000289336 -0.0000116291 0.0000005208 + -0.0013753332 -0.0006761670 -0.0000000174 + 0.0000116774 -0.0000135096 -0.0000016696 + 0.0000116864 -0.0000134845 0.0000016764 + 0.0000341250 0.0000600488 -0.0000443247 + 0.0000342683 0.0000601495 0.0000442679 +--------------------------------------------------- +Net gradient: 4.891586e-09 -1.152450e-09 -1.840288e-09 +Net torque: 6.517112e-07 7.759829e-07 -4.019170e-06 + +Total Dipole Moment: {0.060630, 0.699036, -0.000002} (|D| = 0.701660) a.u. + + +*** Displacement 27 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.272417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278585 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.71e-04 <<< + >>> Purifying P... IDMP = 1.31e-06 <<< + >>> Purifying P... IDMP = 4.36e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004445900 -155.0521923897 25.9999995839 -14.9615806538 -155.0521923897 0.34 + 2 0.0001305380 -0.0000018165 25.9999996221 -14.9611350253 -155.0521942063 0.33 + 3 0.0000768078 -0.0000001104 25.9999995967 -14.9612885515 -155.0521943166 0.33 + 4 0.0000108339 -0.0000000471 25.9999996189 -14.9612401201 -155.0521943637 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521943637 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721597 a.u. +CENTER OF MASS: {-0.060819, -0.018174, 0.000000} ANGS +DIPOLE MOMENT: {0.151929, 1.776018, -0.000006} (|D| = 1.782505) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0005986126 -0.0005200132 -0.0000000283 + -0.0000378092 -0.0000880045 -0.0000000212 + 0.0000179065 0.0000148362 -0.0000000786 + 0.0000352139 -0.0000139742 0.0000000511 + 0.0006368812 0.0005913788 0.0000000034 + -0.0000613639 -0.0000543894 -0.0000106596 + -0.0000613594 -0.0000543562 0.0000106748 + 0.0000345248 0.0000622491 -0.0000446648 + 0.0000346145 0.0000622811 0.0000447248 +--------------------------------------------------- +Net gradient: -4.094812e-09 7.893343e-09 1.639832e-09 +Net torque: 2.842136e-07 -1.357257e-07 2.102448e-07 + +Total Dipole Moment: {0.059773, 0.698734, -0.000002} (|D| = 0.701286) a.u. + + +*** Displacement 28 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.262417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278583 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.44e-03 <<< + >>> Purifying P... IDMP = 2.70e-06 <<< + >>> Purifying P... IDMP = 1.09e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004015310 -155.0521923968 25.9999995922 -14.9617032855 -155.0521923968 0.34 + 2 0.0001130636 -0.0000017871 25.9999996230 -14.9620064923 -155.0521941838 0.33 + 3 0.0000627006 -0.0000000981 25.9999995934 -14.9619038331 -155.0521942819 0.33 + 4 0.0000127493 -0.0000000145 25.9999995719 -14.9619347920 -155.0521942964 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521942964 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720921 a.u. +CENTER OF MASS: {-0.060819, -0.018290, 0.000000} ANGS +DIPOLE MOMENT: {0.154324, 1.775874, -0.000007} (|D| = 1.782567) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005946202 0.0006727420 -0.0000000601 + -0.0001884324 -0.0002223895 -0.0000000313 + -0.0000330134 0.0000383102 -0.0000000321 + 0.0000163196 -0.0000197794 0.0000000035 + -0.0006470080 -0.0006532380 0.0000000030 + 0.0000880736 0.0000350505 0.0000114833 + 0.0000880752 0.0000350875 -0.0000114475 + 0.0000406297 0.0000571008 -0.0000398341 + 0.0000407397 0.0000571231 0.0000399162 +--------------------------------------------------- +Net gradient: 4.086805e-09 7.147921e-09 9.010034e-10 +Net torque: 2.443591e-07 -2.086205e-07 -1.917962e-05 + +Total Dipole Moment: {0.060715, 0.698677, -0.000003} (|D| = 0.701310) a.u. + + +*** Displacement 29 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 0.005000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278586 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.13e-04 <<< + >>> Purifying P... IDMP = 7.44e-07 <<< + >>> Purifying P... IDMP = 1.26e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0002021092 -155.0521945640 25.9999996263 -14.9617026119 -155.0521945640 0.34 + 2 0.0000564434 -0.0000007098 25.9999995788 -14.9615579149 -155.0521952738 0.33 + 3 0.0000362199 -0.0000000564 25.9999996191 -14.9616008316 -155.0521953302 0.33 + 4 0.0000075535 -0.0000000075 25.9999996132 -14.9615924787 -155.0521953377 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521953377 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721257 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000058} ANGS +DIPOLE MOMENT: {0.153173, 1.776014, 0.001109} (|D| = 1.782607) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000043005 0.0000724515 -0.0002350885 + -0.0001196415 -0.0001571904 -0.0000139565 + -0.0000075750 0.0000292618 0.0000038459 + 0.0000270699 -0.0000178746 0.0000036403 + -0.0000019559 -0.0000274137 0.0002282166 + 0.0001323474 0.0000480984 0.0000068539 + -0.0001034369 -0.0000672542 0.0000069486 + 0.0000383077 0.0000604994 -0.0000423780 + 0.0000391898 0.0000594250 0.0000419195 +--------------------------------------------------- +Net gradient: 4.983451e-09 3.312237e-09 1.673913e-09 +Net torque: 4.617522e-06 -7.434342e-06 -3.645461e-07 + +Total Dipole Moment: {0.060263, 0.698732, 0.000436} (|D| = 0.701326) a.u. + + +*** Displacement 30 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.005000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278586 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.00e-03 <<< + >>> Purifying P... IDMP = 1.59e-06 <<< + >>> Purifying P... IDMP = 5.24e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0003454294 -155.0521942359 25.9999995654 -14.9615922253 -155.0521942359 0.34 + 2 0.0000940354 -0.0000011514 25.9999995587 -14.9615793427 -155.0521953873 0.33 + 3 0.0000197615 -0.0000000583 25.9999995208 -14.9615984815 -155.0521954456 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521954456 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721257 a.u. +CENTER OF MASS: {-0.060819, -0.018232, -0.000058} ANGS +DIPOLE MOMENT: {0.153141, 1.776014, -0.001279} (|D| = 1.782605) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000035396 0.0000751618 0.0002475531 + -0.0001208222 -0.0001587135 0.0000203496 + -0.0000074619 0.0000293906 -0.0000058739 + 0.0000285147 -0.0000180466 -0.0000031504 + -0.0000017419 -0.0000290406 -0.0002332773 + -0.0001019263 -0.0000627038 -0.0000102640 + 0.0001292174 0.0000429113 -0.0000114470 + 0.0000393344 0.0000587329 -0.0000437978 + 0.0000384282 0.0000623100 0.0000399053 +--------------------------------------------------- +Net gradient: 2.857559e-09 2.187816e-09 -2.502139e-09 +Net torque: -1.401767e-05 2.245864e-05 -4.840255e-06 + +Total Dipole Moment: {0.060250, 0.698732, -0.000503} (|D| = 0.701325) a.u. + + +*** Displacement 31 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.140248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035719 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278591 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.50e-04 <<< + >>> Purifying P... IDMP = 9.81e-07 <<< + >>> Purifying P... IDMP = 2.36e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0001959024 -155.0521949541 25.9999996250 -14.9616011661 -155.0521949541 0.34 + 2 0.0000416272 -0.0000004466 25.9999996336 -14.9615724900 -155.0521954006 0.33 + 3 0.0000289215 -0.0000000243 25.9999996428 -14.9616262019 -155.0521954249 0.32 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521954249 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035719254 a.u. +CENTER OF MASS: {-0.060761, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.153997, 1.776125, 0.000387} (|D| = 1.782789) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002463999 0.0000399807 0.0000419796 + -0.0001267908 -0.0000820993 -0.0001193352 + 0.0000048202 0.0000276688 0.0000038799 + 0.0000337609 -0.0000194798 0.0000001433 + 0.0000020031 -0.0001026651 0.0001209791 + 0.0002588183 0.0000035211 -0.0000447957 + 0.0000088829 -0.0000018750 -0.0000058285 + 0.0000447018 0.0000572519 -0.0000397308 + 0.0000202015 0.0000777011 0.0000427044 +--------------------------------------------------- +Net gradient: -1.980553e-09 4.402264e-09 -4.051937e-09 +Net torque: 5.743406e-06 8.552423e-07 3.362736e-06 + +Total Dipole Moment: {0.060587, 0.698776, 0.000152} (|D| = 0.701398) a.u. + + +*** Displacement 32 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.130248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035723 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.09e-03 <<< + >>> Purifying P... IDMP = 1.63e-06 <<< + >>> Purifying P... IDMP = 4.87e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0002537333 -155.0521941244 25.9999996133 -14.9616203933 -155.0521941244 0.34 + 2 0.0000797994 -0.0000010672 25.9999995301 -14.9615553074 -155.0521951916 0.33 + 3 0.0000283030 -0.0000000628 25.9999995338 -14.9616095089 -155.0521952545 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521952545 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035723260 a.u. +CENTER OF MASS: {-0.060877, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.152300, 1.776047, -0.000315} (|D| = 1.782565) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002519363 0.0001147278 -0.0000516733 + -0.0001306417 -0.0002413666 0.0001159945 + -0.0000200615 0.0000350707 -0.0000030032 + 0.0000308755 -0.0000189020 -0.0000005071 + -0.0000104068 0.0000397790 -0.0001154188 + -0.0002368876 -0.0000272952 0.0000491140 + 0.0000208848 -0.0000145175 0.0000069017 + 0.0000352919 0.0000663390 -0.0000420136 + 0.0000590083 0.0000461618 0.0000406063 +--------------------------------------------------- +Net gradient: -7.374173e-10 -3.063263e-09 4.074124e-10 +Net torque: 4.779197e-06 -2.404737e-05 -1.585032e-05 + +Total Dipole Moment: {0.059919, 0.698745, -0.000124} (|D| = 0.701310) a.u. + + +*** Displacement 33 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.968744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035723 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.02e-03 <<< + >>> Purifying P... IDMP = 1.31e-06 <<< + >>> Purifying P... IDMP = 2.53e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0002657873 -155.0521933442 25.9999995971 -14.9619086207 -155.0521933442 0.34 + 2 0.0000732768 -0.0000008046 25.9999996250 -14.9620427066 -155.0521941489 0.33 + 3 0.0000500742 -0.0000000400 25.9999996003 -14.9620473638 -155.0521941888 0.33 + 4 0.0000126688 -0.0000000270 25.9999996277 -14.9620188050 -155.0521942158 0.32 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521942158 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722954 a.u. +CENTER OF MASS: {-0.060819, -0.018174, 0.000000} ANGS +DIPOLE MOMENT: {0.153542, 1.775852, 0.001019} (|D| = 1.782477) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000333443 -0.0006200337 0.0006385957 + -0.0001161427 -0.0002289541 0.0000967952 + -0.0000132569 0.0000346822 -0.0000067556 + 0.0000206680 -0.0000157096 -0.0000000515 + 0.0000013029 -0.0000736388 0.0000572257 + 0.0000322024 0.0007423499 -0.0007052177 + 0.0000182602 0.0000518609 -0.0000787627 + 0.0000327133 0.0000610549 -0.0000424438 + 0.0000576021 0.0000483920 0.0000406133 +--------------------------------------------------- +Net gradient: 4.979370e-09 3.730291e-09 -1.322295e-09 +Net torque: -7.254708e-06 8.633648e-06 -2.272531e-06 + +Total Dipole Moment: {0.060408, 0.698668, 0.000401} (|D| = 0.701275) a.u. + + +*** Displacement 34 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.978744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035720 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278591 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.20e-03 <<< + >>> Purifying P... IDMP = 2.12e-06 <<< + >>> Purifying P... IDMP = 9.48e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004748814 -155.0521920982 25.9999995775 -14.9614264722 -155.0521920982 0.34 + 2 0.0001284641 -0.0000020509 25.9999996330 -14.9610649454 -155.0521941491 0.33 + 3 0.0000834148 -0.0000001370 25.9999996664 -14.9611880476 -155.0521942861 0.33 + 4 0.0000128995 -0.0000000258 25.9999996115 -14.9611448841 -155.0521943119 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521943119 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035719563 a.u. +CENTER OF MASS: {-0.060819, -0.018290, 0.000000} ANGS +DIPOLE MOMENT: {0.152708, 1.775996, -0.001013} (|D| = 1.782550) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000247961 0.0007735173 -0.0006320909 + -0.0001127055 -0.0000820830 -0.0000946962 + -0.0000014128 0.0000199841 0.0000065957 + 0.0000297971 -0.0000180611 -0.0000000028 + -0.0000081773 0.0000143889 -0.0000571200 + -0.0000026597 -0.0007635133 0.0007001773 + 0.0000083236 -0.0000721032 0.0000757611 + 0.0000427928 0.0000580493 -0.0000424571 + 0.0000192479 0.0000698224 0.0000438346 +--------------------------------------------------- +Net gradient: 2.093702e-09 1.457797e-09 1.828409e-09 +Net torque: 1.238828e-05 -4.002030e-06 -7.385122e-06 + +Total Dipole Moment: {0.060080, 0.698725, -0.000399} (|D| = 0.701304) a.u. + + +*** Displacement 35 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.678623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035720 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.11e-04 <<< + >>> Purifying P... IDMP = 9.19e-07 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0001925449 -155.0521923120 25.9999996618 -14.9610485443 -155.0521923120 0.34 + 2 0.0000556220 -0.0000005845 25.9999996400 -14.9609598528 -155.0521928965 0.33 + 3 0.0000174548 -0.0000000307 25.9999995970 -14.9610148586 -155.0521929272 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521929272 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720294 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000058} ANGS +DIPOLE MOMENT: {0.153079, 1.777500, -0.000723} (|D| = 1.784079) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000400592 0.0007022266 -0.0011535226 + -0.0001187999 -0.0001698401 0.0000007185 + -0.0000102069 0.0000282530 0.0000009732 + 0.0000285870 -0.0000186955 0.0000004639 + -0.0000026938 -0.0000409063 0.0000046372 + -0.0000333298 -0.0006999482 0.0012200958 + 0.0000209324 0.0000733718 -0.0000867066 + 0.0000354975 0.0000625657 -0.0000351517 + 0.0000399560 0.0000629761 0.0000484924 +--------------------------------------------------- +Net gradient: 1.664264e-09 2.884299e-09 1.549752e-10 +Net torque: -2.235661e-05 2.708260e-06 -6.156957e-06 + +Total Dipole Moment: {0.060225, 0.699317, -0.000284} (|D| = 0.701905) a.u. + + +*** Displacement 36 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.668623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278583 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.86e-03 <<< + >>> Purifying P... IDMP = 4.11e-06 <<< + >>> Purifying P... IDMP = 2.20e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0006589633 -155.0521896943 25.9999996488 -14.9617994711 -155.0521896943 0.34 + 2 0.0001410813 -0.0000029412 25.9999996555 -14.9622898346 -155.0521926354 0.33 + 3 0.0000894117 -0.0000001704 25.9999996116 -14.9621303086 -155.0521928059 0.33 + 4 0.0000134466 -0.0000000523 25.9999996353 -14.9621878231 -155.0521928582 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521928582 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722229 a.u. +CENTER OF MASS: {-0.060819, -0.018232, -0.000058} ANGS +DIPOLE MOMENT: {0.153054, 1.774706, 0.000664} (|D| = 1.781293) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000468457 -0.0005734443 0.0011665498 + -0.0001037158 -0.0001512305 -0.0000057308 + -0.0000067455 0.0000269112 -0.0000005663 + 0.0000219193 -0.0000143070 -0.0000003042 + -0.0000062231 -0.0000194470 -0.0000063423 + 0.0000614866 0.0007006415 -0.0012383646 + 0.0000064229 -0.0000881106 0.0000945756 + 0.0000392161 0.0000601415 -0.0000460127 + 0.0000344896 0.0000588473 0.0000361961 +--------------------------------------------------- +Net gradient: 4.363678e-09 2.295205e-09 6.738354e-10 +Net torque: 1.482787e-05 1.930939e-07 -6.663514e-06 + +Total Dipole Moment: {0.060216, 0.698218, 0.000261} (|D| = 0.700809) a.u. + + +*** Displacement 37 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.140248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035719 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278591 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.08e-04 <<< + >>> Purifying P... IDMP = 7.83e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0003570784 -155.0521942271 25.9999996158 -14.9617968965 -155.0521942271 0.34 + 2 0.0000868037 -0.0000009923 25.9999996369 -14.9615312516 -155.0521952194 0.33 + 3 0.0000526566 -0.0000000331 25.9999995610 -14.9616385506 -155.0521952525 0.33 + 4 0.0000081502 -0.0000000242 25.9999995928 -14.9615929063 -155.0521952766 0.32 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521952766 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035719254 a.u. +CENTER OF MASS: {-0.060761, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.153929, 1.775926, -0.000272} (|D| = 1.782585) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002426942 0.0000400689 -0.0000521075 + -0.0001190677 -0.0000726190 0.0001180324 + 0.0000054481 0.0000236102 -0.0000032173 + 0.0000287803 -0.0000179826 -0.0000004639 + -0.0000004348 -0.0001050715 -0.0001179888 + 0.0000079028 -0.0000051899 0.0000107519 + 0.0002585168 0.0000051638 0.0000473803 + 0.0000184060 0.0000765607 -0.0000427795 + 0.0000431420 0.0000554587 0.0000403963 +--------------------------------------------------- +Net gradient: -6.210587e-10 -5.699333e-10 3.972916e-09 +Net torque: -5.322891e-06 -7.815773e-06 -1.911864e-06 + +Total Dipole Moment: {0.060560, 0.698698, -0.000107} (|D| = 0.701317) a.u. + + +*** Displacement 38 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.130248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035723 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.09e-03 <<< + >>> Purifying P... IDMP = 1.63e-06 <<< + >>> Purifying P... IDMP = 4.87e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0002549834 -155.0521943360 25.9999995846 -14.9615871176 -155.0521943360 0.34 + 2 0.0000801369 -0.0000011184 25.9999996290 -14.9615922266 -155.0521954544 0.33 + 3 0.0000188279 -0.0000000275 25.9999995265 -14.9615578438 -155.0521954819 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521954819 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035723260 a.u. +CENTER OF MASS: {-0.060877, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.152198, 1.775834, 0.000319} (|D| = 1.782344) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002494603 0.0001148398 0.0000507037 + -0.0001126245 -0.0002300991 -0.0001162814 + -0.0000198663 0.0000286088 0.0000029924 + 0.0000218700 -0.0000160502 0.0000004916 + -0.0000117652 0.0000392347 0.0001156797 + 0.0000208336 -0.0000156410 -0.0000055788 + -0.0002366697 -0.0000278975 -0.0000496907 + 0.0000561550 0.0000434519 -0.0000413473 + 0.0000326083 0.0000635585 0.0000430319 +--------------------------------------------------- +Net gradient: 1.642513e-09 5.837788e-09 1.204777e-09 +Net torque: -4.363379e-06 2.270454e-05 -1.879810e-05 + +Total Dipole Moment: {0.059879, 0.698661, 0.000126} (|D| = 0.701223) a.u. + + +*** Displacement 39 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.968743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035723 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.02e-03 <<< + >>> Purifying P... IDMP = 1.31e-06 <<< + >>> Purifying P... IDMP = 2.53e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0002661106 -155.0521931641 25.9999995459 -14.9618569379 -155.0521931641 0.34 + 2 0.0000733062 -0.0000008226 25.9999995714 -14.9620996452 -155.0521939868 0.33 + 3 0.0000485109 -0.0000000402 25.9999995499 -14.9619825172 -155.0521940269 0.33 + 4 0.0000059872 -0.0000000056 25.9999995263 -14.9620426828 -155.0521940325 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521940325 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722954 a.u. +CENTER OF MASS: {-0.060819, -0.018174, 0.000000} ANGS +DIPOLE MOMENT: {0.153573, 1.775935, -0.001020} (|D| = 1.782563) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000311947 -0.0006203921 -0.0006392953 + -0.0001218185 -0.0002343401 -0.0000974595 + -0.0000138810 0.0000371284 0.0000068064 + 0.0000239417 -0.0000166617 0.0000000576 + 0.0000006515 -0.0000740705 -0.0000573762 + 0.0000182741 0.0000526909 0.0000779525 + 0.0000320003 0.0007433462 0.0007067781 + 0.0000583155 0.0000499611 -0.0000396781 + 0.0000337137 0.0000623354 0.0000422137 +--------------------------------------------------- +Net gradient: 2.671251e-09 -2.450306e-09 -8.137813e-10 +Net torque: 6.958853e-06 -8.132616e-06 -1.761704e-06 + +Total Dipole Moment: {0.060420, 0.698701, -0.000401} (|D| = 0.701309) a.u. + + +*** Displacement 40 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.978743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035720 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278591 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.20e-03 <<< + >>> Purifying P... IDMP = 2.12e-06 <<< + >>> Purifying P... IDMP = 1.67e-15 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004750639 -155.0521919869 25.9999995828 -14.9614503978 -155.0521919869 0.34 + 2 0.0001288214 -0.0000020459 25.9999995876 -14.9610401118 -155.0521940328 0.33 + 3 0.0000828079 -0.0000001354 25.9999996157 -14.9612130103 -155.0521941681 0.33 + 4 0.0000127756 -0.0000000380 25.9999996188 -14.9611346566 -155.0521942062 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521942062 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035719563 a.u. +CENTER OF MASS: {-0.060819, -0.018290, 0.000000} ANGS +DIPOLE MOMENT: {0.152690, 1.775952, 0.001000} (|D| = 1.782504) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000240017 0.0007737331 0.0006320163 + -0.0001091330 -0.0000798654 0.0000947106 + -0.0000012401 0.0000188531 -0.0000066058 + 0.0000280039 -0.0000175378 -0.0000000467 + -0.0000082850 0.0000143274 0.0000571016 + 0.0000083211 -0.0000723695 -0.0000755235 + -0.0000026132 -0.0007637272 -0.0007004430 + 0.0000185695 0.0000691680 -0.0000440211 + 0.0000423721 0.0000574182 0.0000428135 +--------------------------------------------------- +Net gradient: -2.923513e-09 -3.013625e-11 1.911675e-09 +Net torque: -1.178399e-05 3.568002e-06 -8.042592e-06 + +Total Dipole Moment: {0.060073, 0.698708, 0.000394} (|D| = 0.701286) a.u. + + +*** Displacement 41 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.668624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278583 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.28e-03 <<< + >>> Purifying P... IDMP = 2.01e-06 <<< + >>> Purifying P... IDMP = 5.57e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0005680816 -155.0521907624 25.9999996345 -14.9618232399 -155.0521907624 0.34 + 2 0.0001340991 -0.0000018652 25.9999995555 -14.9623058248 -155.0521926277 0.33 + 3 0.0000794166 -0.0000001381 25.9999995788 -14.9621194787 -155.0521927657 0.33 + 4 0.0000101780 -0.0000000252 25.9999995235 -14.9621946325 -155.0521927910 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521927910 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722229 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000058} ANGS +DIPOLE MOMENT: {0.153080, 1.774740, -0.000729} (|D| = 1.781330) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000462558 -0.0005758215 -0.0011627227 + -0.0001093351 -0.0001526162 0.0000067375 + -0.0000060850 0.0000281223 0.0000002976 + 0.0000239705 -0.0000149680 0.0000003617 + -0.0000049645 -0.0000191589 0.0000073061 + 0.0000063091 -0.0000885233 -0.0000973831 + 0.0000615760 0.0007026088 0.0012354001 + 0.0000345976 0.0000597974 -0.0000357907 + 0.0000401864 0.0000605621 0.0000457872 +--------------------------------------------------- +Net gradient: -7.942236e-10 2.587823e-09 -6.377242e-09 +Net torque: -1.413524e-06 -2.313777e-06 -5.317412e-06 + +Total Dipole Moment: {0.060226, 0.698231, -0.000287} (|D| = 0.700824) a.u. + + +*** Displacement 42 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.678624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035720 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.02e-03 <<< + >>> Purifying P... IDMP = 1.83e-06 <<< + >>> Purifying P... IDMP = 9.62e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0006537751 -155.0521897994 25.9999995663 -14.9614088815 -155.0521897994 0.34 + 2 0.0001528777 -0.0000029293 25.9999995576 -14.9608577308 -155.0521927288 0.33 + 3 0.0000952176 -0.0000002293 25.9999996446 -14.9610703456 -155.0521929581 0.33 + 4 0.0000131896 -0.0000000547 25.9999996303 -14.9609812632 -155.0521930128 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521930128 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720294 a.u. +CENTER OF MASS: {-0.060819, -0.018232, -0.000058} ANGS +DIPOLE MOMENT: {0.153124, 1.777209, 0.000666} (|D| = 1.783794) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000397425 0.0007135822 0.0011549984 + -0.0001207977 -0.0001599066 -0.0000052406 + -0.0000084551 0.0000267014 -0.0000005503 + 0.0000276277 -0.0000190219 -0.0000003210 + -0.0000019127 -0.0000410730 -0.0000059839 + 0.0000207411 0.0000683642 0.0000942503 + -0.0000335417 -0.0007082904 -0.0012272280 + 0.0000405618 0.0000605108 -0.0000481888 + 0.0000360392 0.0000591332 0.0000382675 +--------------------------------------------------- +Net gradient: 5.072625e-09 8.140301e-11 3.592752e-09 +Net torque: 1.575697e-05 -1.063746e-07 -6.483446e-06 + +Total Dipole Moment: {0.060243, 0.699202, 0.000262} (|D| = 0.701793) a.u. + + +*** Displacement 43 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.071593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278583 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.02e-03 <<< + >>> Purifying P... IDMP = 1.28e-06 <<< + >>> Purifying P... IDMP = 2.34e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0003471983 -155.0521938688 25.9999995520 -14.9613071801 -155.0521938688 0.34 + 2 0.0000815620 -0.0000009636 25.9999995681 -14.9616328454 -155.0521948324 0.33 + 3 0.0000508409 -0.0000000479 25.9999995329 -14.9614616426 -155.0521948803 0.33 + 4 0.0000083126 -0.0000000264 25.9999995692 -14.9615521212 -155.0521949067 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521949067 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721861 a.u. +CENTER OF MASS: {-0.060761, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.152590, 1.775943, 0.000081} (|D| = 1.782487) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000025318 0.0001540900 0.0001108175 + -0.0003662343 -0.0001466207 0.0000041823 + -0.0000806980 -0.0001110369 -0.0001255636 + 0.0000348843 -0.0000218326 -0.0000035594 + -0.0000012550 -0.0000341444 -0.0000004796 + 0.0000184033 -0.0000128050 -0.0000016205 + -0.0000066963 0.0000108720 0.0000005765 + 0.0003494495 0.0000964254 -0.0000206525 + 0.0000496146 0.0000650506 0.0000363014 +--------------------------------------------------- +Net gradient: -1.607189e-10 -1.435030e-09 2.051078e-09 +Net torque: -7.439301e-06 6.518173e-06 -1.012645e-05 + +Total Dipole Moment: {0.060033, 0.698705, 0.000032} (|D| = 0.701279) a.u. + + +*** Displacement 44 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.061593 2.267278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.08e-03 <<< + >>> Purifying P... IDMP = 1.71e-06 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0003039827 -155.0521942822 25.9999995956 -14.9616833184 -155.0521942822 0.34 + 2 0.0000756556 -0.0000010326 25.9999995908 -14.9615610045 -155.0521953148 0.33 + 3 0.0000869123 -0.0000000391 25.9999995675 -14.9617284856 -155.0521953539 0.33 + 4 0.0000101802 -0.0000000412 25.9999996008 -14.9616208779 -155.0521953951 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521953951 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720651 a.u. +CENTER OF MASS: {-0.060877, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.153518, 1.776007, -0.000028} (|D| = 1.782630) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000089705 0.0000001999 -0.0001142786 + 0.0001466165 -0.0001678307 -0.0000069218 + 0.0000630913 0.0001626008 0.0001255777 + 0.0000144798 -0.0000112213 0.0000035314 + -0.0000081375 -0.0000269522 0.0000002771 + 0.0000089520 -0.0000063927 0.0000036107 + 0.0000333084 -0.0000294667 0.0000021273 + -0.0002758362 0.0000242165 -0.0000613719 + 0.0000264950 0.0000548458 0.0000474494 +--------------------------------------------------- +Net gradient: -1.174092e-09 -5.258076e-10 1.205807e-09 +Net torque: 1.552433e-06 -1.148443e-05 1.698489e-06 + +Total Dipole Moment: {0.060398, 0.698730, -0.000011} (|D| = 0.701335) a.u. + + +*** Displacement 45 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.272278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035720 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278587 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.56e-04 <<< + >>> Purifying P... IDMP = 7.26e-07 <<< + >>> Purifying P... IDMP = 1.16e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0002217137 -155.0521927514 25.9999996268 -14.9612085256 -155.0521927514 0.34 + 2 0.0000898707 -0.0000007768 25.9999996270 -14.9611637583 -155.0521935283 0.33 + 3 0.0000872474 -0.0000000577 25.9999996456 -14.9610621465 -155.0521935860 0.33 + 4 0.0000145702 -0.0000000281 25.9999996215 -14.9611439726 -155.0521936141 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521936141 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035719755 a.u. +CENTER OF MASS: {-0.060819, -0.018174, 0.000000} ANGS +DIPOLE MOMENT: {0.152721, 1.775080, -0.001338} (|D| = 1.781638) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000017796 0.0000192660 -0.0000884083 + -0.0001193405 -0.0008144522 -0.0005515760 + -0.0000714004 -0.0000413089 -0.0000737787 + 0.0000331322 -0.0000185345 0.0000026315 + -0.0000024585 -0.0000272904 0.0000004988 + 0.0000086276 -0.0000074416 -0.0000009375 + 0.0000312035 -0.0000201904 -0.0000003552 + 0.0000767008 0.0007910199 0.0005970014 + 0.0000417571 0.0001189313 0.0001149251 +--------------------------------------------------- +Net gradient: 1.414894e-09 -1.033662e-09 1.150419e-09 +Net torque: -6.585846e-06 5.233697e-06 -1.058010e-05 + +Total Dipole Moment: {0.060085, 0.698365, -0.000526} (|D| = 0.700945) a.u. + + +*** Displacement 46 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.262278 1.677675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035723 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278585 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.46e-03 <<< + >>> Purifying P... IDMP = 2.67e-06 <<< + >>> Purifying P... IDMP = 1.07e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004497754 -155.0521923562 25.9999995319 -14.9618380741 -155.0521923562 0.34 + 2 0.0001479637 -0.0000020781 25.9999995843 -14.9620369028 -155.0521944343 0.33 + 3 0.0001239370 -0.0000001296 25.9999995512 -14.9621058472 -155.0521945639 0.33 + 4 0.0000253727 -0.0000000630 25.9999995417 -14.9620194772 -155.0521946269 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521946269 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722762 a.u. +CENTER OF MASS: {-0.060819, -0.018290, 0.000000} ANGS +DIPOLE MOMENT: {0.153493, 1.776702, 0.001286} (|D| = 1.783320) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000092626 0.0001322370 0.0000857173 + -0.0001045077 0.0005082472 0.0005592186 + 0.0000563545 0.0000964025 0.0000747880 + 0.0000152340 -0.0000145032 -0.0000025266 + -0.0000055743 -0.0000329436 -0.0000003206 + 0.0000182409 -0.0000121051 0.0000020009 + -0.0000028705 0.0000001454 0.0000006585 + 0.0000003047 -0.0006777473 -0.0006894651 + 0.0000320844 0.0000002661 -0.0000300726 +--------------------------------------------------- +Net gradient: 3.483427e-09 -9.806293e-10 -1.665907e-09 +Net torque: 1.194116e-05 3.175607e-06 -8.906149e-06 + +Total Dipole Moment: {0.060388, 0.699003, 0.000506} (|D| = 0.701607) a.u. + + +*** Displacement 47 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.682675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035720 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278591 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.74e-04 <<< + >>> Purifying P... IDMP = 1.51e-06 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004772864 -155.0521911637 25.9999995375 -14.9612663808 -155.0521911637 0.34 + 2 0.0001609829 -0.0000019365 25.9999995845 -14.9609918630 -155.0521931001 0.33 + 3 0.0001145546 -0.0000001227 25.9999995824 -14.9609438521 -155.0521932228 0.33 + 4 0.0000255823 -0.0000000627 25.9999995703 -14.9610231374 -155.0521932855 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521932855 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720456 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000058} ANGS +DIPOLE MOMENT: {0.153004, 1.774303, -0.001380} (|D| = 1.780888) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000004294 0.0000855761 0.0000093410 + -0.0001270844 -0.0007364513 -0.0011282830 + -0.0000331108 0.0000335465 0.0000380929 + 0.0000290705 -0.0000226725 0.0000000255 + -0.0000006442 -0.0000327002 -0.0000004854 + 0.0000148291 -0.0000098297 0.0000036265 + 0.0000129505 -0.0000076618 0.0000059039 + 0.0000600575 0.0007036602 0.0011354918 + 0.0000443638 -0.0000134728 -0.0000637154 +--------------------------------------------------- +Net gradient: 2.539492e-09 -5.546897e-09 -2.269672e-09 +Net torque: 4.565236e-06 -5.629184e-06 -1.836174e-06 + +Total Dipole Moment: {0.060196, 0.698059, -0.000543} (|D| = 0.700650) a.u. + + +*** Displacement 48 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.672675 + H 0.066593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278579 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.79e-03 <<< + >>> Purifying P... IDMP = 3.94e-06 <<< + >>> Purifying P... IDMP = 2.40e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0005378074 -155.0521897039 25.9999995917 -14.9618342847 -155.0521897039 0.34 + 2 0.0001740396 -0.0000029991 25.9999995701 -14.9622119638 -155.0521927030 0.33 + 3 0.0001118338 -0.0000001906 25.9999995802 -14.9622130005 -155.0521928936 0.33 + 4 0.0000294264 -0.0000000975 25.9999996322 -14.9621517174 -155.0521929912 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521929912 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722068 a.u. +CENTER OF MASS: {-0.060819, -0.018232, -0.000058} ANGS +DIPOLE MOMENT: {0.153202, 1.777640, 0.001289} (|D| = 1.784230) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000073974 0.0000666290 -0.0000085297 + -0.0000989201 0.0004313878 0.0011440081 + 0.0000200242 0.0000216086 -0.0000372769 + 0.0000205571 -0.0000105889 0.0000001266 + -0.0000071384 -0.0000280575 0.0000004533 + 0.0000127283 -0.0000097591 -0.0000035282 + 0.0000140054 -0.0000111792 -0.0000058752 + 0.0000148958 -0.0005929415 -0.0012346818 + 0.0000312474 0.0001329007 0.0001453020 +--------------------------------------------------- +Net gradient: 2.317098e-09 -2.136629e-12 -1.636014e-09 +Net torque: -1.974571e-05 7.577961e-06 -1.370274e-05 + +Total Dipole Moment: {0.060274, 0.699372, 0.000507} (|D| = 0.701965) a.u. + + +*** Displacement 49 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.071593 2.267277 -1.677674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278582 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.85e-04 <<< + >>> Purifying P... IDMP = 9.55e-07 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0002729246 -155.0521940630 25.9999995597 -14.9616792248 -155.0521940630 0.34 + 2 0.0001022213 -0.0000009831 25.9999995617 -14.9615762170 -155.0521950461 0.33 + 3 0.0000907718 -0.0000000489 25.9999995315 -14.9614760067 -155.0521950951 0.33 + 4 0.0000156079 -0.0000000679 25.9999996076 -14.9615637592 -155.0521951630 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521951630 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035721861 a.u. +CENTER OF MASS: {-0.060761, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.152639, 1.775973, 0.000044} (|D| = 1.782520) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000029334 0.0001556283 -0.0001133542 + -0.0003726065 -0.0001458360 -0.0000078219 + -0.0000803409 -0.0001085824 0.0001237842 + 0.0000383365 -0.0000234276 0.0000032729 + -0.0000007637 -0.0000345659 0.0000003355 + -0.0000063358 0.0000105986 0.0000016622 + 0.0000185023 -0.0000142969 0.0000021415 + 0.0000500468 0.0000647711 -0.0000342133 + 0.0003502288 0.0000957125 0.0000241926 +--------------------------------------------------- +Net gradient: 8.698464e-10 1.832266e-09 -4.384868e-10 +Net torque: 1.060520e-05 -1.192791e-05 -9.268987e-06 + +Total Dipole Moment: {0.060052, 0.698716, 0.000017} (|D| = 0.701292) a.u. + + +*** Displacement 50 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.061593 2.267277 -1.677674 + +DFTD Energy: -0.0035721 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278588 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.08e-03 <<< + >>> Purifying P... IDMP = 1.71e-06 <<< + >>> Purifying P... IDMP = 5.43e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0003045781 -155.0521941387 25.9999996295 -14.9616949524 -155.0521941387 0.34 + 2 0.0000815928 -0.0000010189 25.9999995906 -14.9615511323 -155.0521951576 0.33 + 3 0.0000926990 -0.0000000322 25.9999995350 -14.9617371583 -155.0521951898 0.33 + 4 0.0000098078 -0.0000000411 25.9999995933 -14.9616218162 -155.0521952309 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521952309 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720651 a.u. +CENTER OF MASS: {-0.060877, -0.018232, 0.000000} ANGS +DIPOLE MOMENT: {0.153520, 1.776007, 0.000022} (|D| = 1.782630) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000089332 0.0000005224 0.0001141008 + 0.0001460687 -0.0001680666 0.0000065399 + 0.0000631611 0.0001628559 -0.0001257023 + 0.0000147824 -0.0000113628 -0.0000035898 + -0.0000080967 -0.0000269909 -0.0000002701 + 0.0000333130 -0.0000295373 -0.0000019719 + 0.0000089350 -0.0000064973 -0.0000036502 + 0.0000264664 0.0000549251 -0.0000471257 + -0.0002757003 0.0000241502 0.0000616699 +--------------------------------------------------- +Net gradient: -3.471115e-09 -1.117237e-09 6.666138e-10 +Net torque: -9.258913e-07 1.081824e-05 1.961774e-06 + +Total Dipole Moment: {0.060399, 0.698730, 0.000009} (|D| = 0.701335) a.u. + + +*** Displacement 51 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.272277 -1.677674 + +DFTD Energy: -0.0035720 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278587 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.56e-04 <<< + >>> Purifying P... IDMP = 7.26e-07 <<< + >>> Purifying P... IDMP = 1.16e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0002218081 -155.0521927466 25.9999995902 -14.9612094620 -155.0521927466 0.34 + 2 0.0000894163 -0.0000007786 25.9999996109 -14.9611625933 -155.0521935252 0.33 + 3 0.0000868484 -0.0000000378 25.9999995692 -14.9610629864 -155.0521935630 0.33 + 4 0.0000145959 -0.0000000385 25.9999995973 -14.9611439102 -155.0521936016 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521936016 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035719755 a.u. +CENTER OF MASS: {-0.060819, -0.018174, 0.000000} ANGS +DIPOLE MOMENT: {0.152723, 1.775078, 0.001325} (|D| = 1.781637) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000018143 0.0000192879 0.0000883182 + -0.0001194358 -0.0008145113 0.0005515108 + -0.0000713816 -0.0000412843 0.0000737108 + 0.0000331520 -0.0000185556 -0.0000026387 + -0.0000024389 -0.0000272936 -0.0000004950 + 0.0000311914 -0.0000202012 0.0000003789 + 0.0000086182 -0.0000074305 0.0000009285 + 0.0000416443 0.0001189434 -0.0001147913 + 0.0000768345 0.0007910436 -0.0005969214 +--------------------------------------------------- +Net gradient: -1.734264e-09 -1.598347e-09 7.099119e-10 +Net torque: 7.122540e-06 -5.695654e-06 -1.049392e-05 + +Total Dipole Moment: {0.060085, 0.698364, 0.000521} (|D| = 0.700944) a.u. + + +*** Displacement 52 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.262277 -1.677674 + +DFTD Energy: -0.0035723 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278585 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.46e-03 <<< + >>> Purifying P... IDMP = 2.67e-06 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0004499028 -155.0521923765 25.9999995562 -14.9618380301 -155.0521923765 0.34 + 2 0.0001480021 -0.0000020881 25.9999996085 -14.9620368897 -155.0521944646 0.33 + 3 0.0001240017 -0.0000001182 25.9999995498 -14.9621059565 -155.0521945829 0.33 + 4 0.0000253809 -0.0000000821 25.9999996058 -14.9620195206 -155.0521946650 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521946650 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722762 a.u. +CENTER OF MASS: {-0.060819, -0.018290, 0.000000} ANGS +DIPOLE MOMENT: {0.153494, 1.776700, -0.001299} (|D| = 1.783319) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000092850 0.0001322962 -0.0000858416 + -0.0001045527 0.0005082104 -0.0005592774 + 0.0000563870 0.0000964294 -0.0000749043 + 0.0000152358 -0.0000145106 0.0000025620 + -0.0000055419 -0.0000329327 0.0000003415 + -0.0000028713 0.0000001014 -0.0000006162 + 0.0000182323 -0.0000120875 -0.0000019751 + 0.0000320003 0.0000002581 0.0000301745 + 0.0000003935 -0.0006777570 0.0006895406 +--------------------------------------------------- +Net gradient: -1.993137e-09 7.724838e-09 3.985712e-09 +Net torque: -1.146186e-05 -3.553459e-06 -8.818977e-06 + +Total Dipole Moment: {0.060389, 0.699002, -0.000511} (|D| = 0.701606) a.u. + + +*** Displacement 53 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.672674 + +DFTD Energy: -0.0035722 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278579 (30953 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.13e-04 <<< + >>> Purifying P... IDMP = 1.08e-06 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0001611330 -155.0521922256 25.9999995598 -14.9620783171 -155.0521922256 0.34 + 2 0.0000516973 -0.0000006121 25.9999995886 -14.9622491284 -155.0521928377 0.33 + 3 0.0000525088 -0.0000000277 25.9999995734 -14.9621154298 -155.0521928654 0.33 + 4 0.0000084140 -0.0000000059 25.9999995772 -14.9621958006 -155.0521928713 0.33 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521928713 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035722068 a.u. +CENTER OF MASS: {-0.060819, -0.018232, 0.000058} ANGS +DIPOLE MOMENT: {0.153288, 1.777969, -0.001429} (|D| = 1.784565) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000026669 0.0000668353 0.0000057510 + -0.0001180974 0.0004193622 -0.0011371724 + 0.0000194918 0.0000270544 0.0000391169 + 0.0000305874 -0.0000140855 0.0000001905 + -0.0000068173 -0.0000280120 -0.0000004105 + 0.0000133542 -0.0000115411 0.0000070416 + 0.0000126424 -0.0000086252 0.0000050494 + 0.0000337450 0.0001352480 -0.0001467936 + 0.0000177635 -0.0005862327 0.0012272285 +--------------------------------------------------- +Net gradient: 2.619216e-09 3.487549e-09 1.348745e-09 +Net torque: 1.271703e-05 -2.918912e-06 -7.534871e-06 + +Total Dipole Moment: {0.060307, 0.699501, -0.000562} (|D| = 0.702097) a.u. + + +*** Displacement 54 *** + Molecular Geometry (bohr) + C 2.199081 -0.766397 -0.000000 + C -0.010290 1.046558 0.000000 + O -2.269215 -0.408172 0.000002 + H -3.689671 0.713686 -0.000002 + H 3.987927 0.267417 -0.000000 + H 2.135248 -1.973744 1.673623 + H 2.135248 -1.973743 -1.673624 + H 0.066593 2.267278 1.677675 + H 0.066593 2.267277 -1.682674 + +DFTD Energy: -0.0035720 hartree +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9486 (1054 points/atom) +Setting up the DFT grid... +time to set the grid = 0.02 s +DFT grid points: 278591 (30954 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.17e-03 <<< + >>> Purifying P... IDMP = 2.38e-06 <<< + >>> Purifying P... IDMP = 1.51e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + >>> SWITCHING TO GRID 4 <<< + 1 0.0005386700 -155.0521898403 25.9999996107 -14.9613835069 -155.0521898403 0.34 + 2 0.0001691682 -0.0000030842 25.9999996071 -14.9609191698 -155.0521929245 0.33 + 3 0.0000898973 -0.0000001901 25.9999995895 -14.9610130378 -155.0521931146 0.33 + 4 0.0000237702 -0.0000000739 25.9999996132 -14.9610113099 -155.0521931885 0.32 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0521931885 a.u. +DISPERSION CONTRIBUTION TO ENERGY: -0.0035720456 a.u. +CENTER OF MASS: {-0.060819, -0.018232, -0.000058} ANGS +DIPOLE MOMENT: {0.152969, 1.774267, 0.001301} (|D| = 1.780849) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26498 Mb +GPU Memory: 26498 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000034059 0.0000836984 -0.0000081521 + -0.0001253312 -0.0007321236 0.0011332810 + -0.0000360145 0.0000304872 -0.0000374056 + 0.0000285863 -0.0000224274 0.0000002443 + -0.0000016549 -0.0000325943 0.0000004452 + 0.0000128979 -0.0000078427 -0.0000057435 + 0.0000141947 -0.0000094619 -0.0000039069 + 0.0000441109 -0.0000124793 0.0000617675 + 0.0000598119 0.0007027413 -0.0011405295 +--------------------------------------------------- +Net gradient: 6.958199e-09 -2.259709e-09 3.327573e-10 +Net torque: -1.824054e-05 7.466515e-06 1.163774e-06 + +Total Dipole Moment: {0.060182, 0.698045, 0.000512} (|D| = 0.700635) a.u. + + +Finished computing Hessian +Hessian has been written to disk + + *** Hessian Matrix (Hartree/Bohr^2) *** + 1 2 3 4 5 6 + --------- --------- --------- --------- --------- --------- + 1 0.5485 0.0414 -0.0003 -0.1544 0.0689 -0.0001 + 2 0.0414 0.5606 0.0008 0.0855 -0.1535 0.0001 + 3 -0.0003 0.0008 0.5885 0.0001 0.0002 -0.0833 + 4 -0.1544 0.0855 0.0001 0.4883 -0.0239 -0.0010 + 5 0.0689 -0.1535 0.0002 -0.0239 0.5688 -0.0001 + 6 -0.0001 0.0001 -0.0833 -0.0010 -0.0001 0.6050 + 7 -0.0433 -0.0220 0.0002 -0.1936 -0.0934 0.0006 + 8 0.0186 0.0165 0.0001 -0.0512 -0.1489 0.0003 + 9 -0.0001 0.0001 0.0040 -0.0000 -0.0000 -0.0649 + 10 -0.0058 -0.0055 0.0001 -0.0252 0.0260 0.0004 + 11 -0.0023 -0.0020 -0.0001 -0.0260 0.0117 -0.0002 + 12 -0.0002 0.0001 -0.0004 0.0012 0.0008 -0.0013 + 13 -0.2511 -0.1161 0.0002 -0.0165 -0.0176 0.0002 + 14 -0.1193 -0.1190 -0.0000 0.0159 0.0134 0.0001 + 15 -0.0000 -0.0001 -0.0475 0.0000 0.0001 -0.0030 + 16 -0.0489 -0.0074 0.0097 0.0002 0.0165 -0.0235 + 17 -0.0055 -0.1395 0.1272 -0.0009 -0.0149 0.0194 + 18 0.0085 0.1285 -0.2316 -0.0009 -0.0014 0.0007 + 19 -0.0486 -0.0074 -0.0101 -0.0003 0.0164 0.0235 + 20 -0.0053 -0.1395 -0.1279 -0.0016 -0.0153 -0.0196 + 21 -0.0084 -0.1292 -0.2322 0.0003 0.0008 0.0008 + 22 0.0011 0.0156 0.0228 -0.0506 0.0026 0.0012 + 23 0.0012 -0.0115 -0.0179 -0.0002 -0.1317 -0.1116 + 24 0.0005 0.0017 0.0013 -0.0014 -0.1164 -0.2271 + 25 0.0011 0.0156 -0.0229 -0.0509 0.0026 -0.0010 + 26 0.0012 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--------- --------- + 1 -0.0486 -0.0053 -0.0084 0.0011 0.0012 0.0005 + 2 -0.0074 -0.1395 -0.1292 0.0156 -0.0115 0.0017 + 3 -0.0101 -0.1279 -0.2322 0.0228 -0.0179 0.0013 + 4 -0.0003 -0.0016 0.0003 -0.0506 -0.0002 -0.0014 + 5 0.0164 -0.0153 0.0008 0.0026 -0.1317 -0.1164 + 6 0.0235 -0.0196 0.0008 0.0012 -0.1116 -0.2271 + 7 0.0025 -0.0011 0.0005 -0.0143 -0.0130 -0.0054 + 8 -0.0007 0.0018 0.0002 -0.0278 -0.0144 0.0007 + 9 -0.0006 0.0012 -0.0000 -0.0251 -0.0150 0.0075 + 10 0.0005 -0.0004 -0.0003 0.0018 0.0012 -0.0000 + 11 -0.0002 0.0001 0.0004 -0.0009 -0.0001 -0.0008 + 12 -0.0001 -0.0000 0.0000 -0.0009 0.0003 -0.0001 + 13 0.0007 0.0008 -0.0003 0.0006 0.0001 0.0005 + 14 -0.0147 -0.0089 0.0022 -0.0007 0.0005 -0.0005 + 15 -0.0233 -0.0112 0.0016 -0.0001 0.0001 0.0000 + 16 -0.0012 0.0011 -0.0014 0.0009 -0.0009 0.0002 + 17 0.0010 0.0125 -0.0156 -0.0008 0.0004 -0.0000 + 18 0.0015 0.0157 -0.0186 -0.0004 -0.0000 0.0009 + 19 0.0495 0.0034 0.0096 -0.0039 0.0034 -0.0001 + 20 0.0034 0.1507 0.1409 0.0040 -0.0020 0.0004 + 21 0.0096 0.1409 0.2463 -0.0004 -0.0001 0.0012 + 22 -0.0039 0.0040 -0.0004 0.0625 0.0074 0.0043 + 23 0.0034 -0.0020 -0.0001 0.0074 0.1469 0.1292 + 24 -0.0001 0.0004 0.0012 0.0043 0.1292 0.2370 + 25 0.0010 -0.0008 0.0005 0.0023 0.0010 0.0013 + 26 -0.0009 0.0005 0.0002 0.0010 0.0119 -0.0146 + 27 -0.0002 0.0000 0.0008 -0.0011 0.0146 -0.0209 + + 25 26 27 + --------- --------- --------- + 1 0.0011 0.0012 -0.0004 + 2 0.0156 -0.0115 -0.0016 + 3 -0.0229 0.0175 0.0014 + 4 -0.0509 -0.0002 0.0004 + 5 0.0026 -0.1317 0.1156 + 6 -0.0010 0.1115 -0.2268 + 7 -0.0144 -0.0128 0.0052 + 8 -0.0277 -0.0144 -0.0002 + 9 0.0251 0.0148 0.0077 + 10 0.0019 0.0012 0.0005 + 11 -0.0010 -0.0001 0.0007 + 12 0.0005 -0.0007 0.0001 + 13 0.0007 0.0001 -0.0005 + 14 -0.0007 0.0005 0.0005 + 15 0.0001 -0.0002 0.0001 + 16 -0.0039 0.0033 0.0001 + 17 0.0039 -0.0021 -0.0003 + 18 0.0005 0.0003 0.0013 + 19 0.0010 -0.0009 -0.0002 + 20 -0.0008 0.0005 0.0000 + 21 0.0005 0.0002 0.0008 + 22 0.0023 0.0010 -0.0011 + 23 0.0010 0.0119 0.0146 + 24 0.0013 -0.0146 -0.0209 + 25 0.0626 0.0074 -0.0040 + 26 0.0074 0.1469 -0.1288 + 27 -0.0040 -0.1288 0.2368 + + +Dipole moment derivatives: + + Atom dMuX/dX dMuX/dY dMuX/dZ (a.u.) +------ ----------------- ----------------- ----------------- + 1 -0.0396750845 0.1054334526 0.0009619769 + 2 0.8159069567 0.1892993213 0.0052444299 + 3 -0.9669580057 -0.2572095092 0.0009981976 + 4 0.2485492001 0.0710108335 -0.0054511288 + 5 -0.0870366946 -0.0942328365 0.0012630150 + 6 0.0667673956 0.0328238368 0.0009753428 + 7 0.0680929250 0.0347327791 -0.0017374968 + 8 -0.0364993809 -0.0303823446 -0.0077904058 + 9 -0.0346521537 -0.0303331901 0.0125472697 + + Atom dMuY/dX dMuY/dY dMuY/dZ (a.u.) +------ ----------------- ----------------- ----------------- + 1 0.0600291828 0.0036354616 -0.0087483396 + 2 0.2516906299 0.4164351276 0.0040082240 + 3 -0.2431450079 -0.4358212534 -0.0029229946 + 4 0.0242145520 0.1761866586 -0.0074986247 + 5 -0.0680643329 0.0056577530 -0.0000108028 + 6 0.0030796376 -0.0056850072 0.1099253920 + 7 0.0036464658 -0.0006456324 -0.0971300375 + 8 -0.0025120264 -0.0638010998 -0.1312971406 + 9 -0.0013463264 -0.0637965407 0.1456645722 + + Atom dMuZ/dX dMuZ/dY dMuZ/dZ (a.u.) +------ ----------------- ----------------- ----------------- + 1 0.0000238095 -0.0001189649 0.0530785729 + 2 -0.0040320406 -0.0000124400 0.3999154854 + 3 -0.0027777312 0.0001737850 -0.5853916785 + 4 -0.0021537835 -0.0000197483 0.3694696935 + 5 0.0007672389 0.0000454645 0.0939463977 + 6 0.0276501421 0.0799274905 -0.0545686135 + 7 -0.0232344111 -0.0794748325 -0.0549097628 + 8 0.0043028049 -0.1032150650 -0.1050014446 + 9 0.0008341937 0.1032165455 -0.1074072055 + +*** Vibrational Frequency Analysis *** + +Vibrational Frequencies Before Projection of Rotation/Translation + 1 12.26171361843958i + 2 8.20639990539238i + 3 2.29757696429339i + 4 64.33609147282492 + 5 74.15539780739348 + 6 139.73721067210232 + 7 317.51701479358979 + 8 342.99686862342890 + 9 434.98363229529406 + 10 846.24874788739521 + 11 927.85576290112840 + 12 1065.33449666573119 + 13 1130.42867068837722 + 14 1194.31526908722390 + 15 1280.09821473676834 + 16 1316.81452155627085 + 17 1409.66512156690237 + 18 1474.38244812554126 + 19 1489.91060752199178 + 20 1507.90517197069835 + 21 1539.18619674779802 + 22 3025.76725326690575 + 23 3065.37101887617473 + 24 3072.29614238497834 + 25 3154.28611691712740 + 26 3160.35625774094478 + 27 3935.55571988897509 + +Remove Rotational and Translational Modes + +Center of Mass at: -0.114931813616 -0.034453321266 0.000000720679 + +Translational-Rotational degrees of freedom: 6 +Point Group Symmetry: C1h +Rotational symmetry number: 2 +Coordinates of molecule in Eckart frame: +C 2.3808956015 0.4708853159 -0.0000001158 +C -0.0158506892 -1.0859489754 0.0000001324 +O -2.0995700833 0.6102521585 0.0000001770 +H -3.6356453672 -0.3472094139 -0.0000040012 +H 4.0440988295 -0.7548774384 0.0000010490 +H 2.4513090791 1.6778674553 1.6736224951 +H 2.4513103957 1.6778653876 -1.6736240790 +H -0.0747793473 -2.3076656581 1.6776752665 +H -0.0747773301 -2.3076673135 -1.6776737368 +Vibrational Frequencies/Thermochemical Analysis After Removing Rotation and Translation +Temperature (Kelvin): 300.00 +Mode Eigenvalue(AU) Frequency(cm-1) Intensity(km/mol) Vib.Temp(K) ZPE(AU) Vib.Energy(AU) -T*S(AU) + 1 0.0612577040 314.8942766455 65.1945098138 453.0457876026 0.0007173820 0.0004067458 -0.0006438716 + 2 0.0665201846 341.9459764314 78.6925682780 491.9657030930 0.0007790103 0.0003750128 -0.0005799203 + 3 0.0846081943 434.9271098255 14.4478095357 625.7398423358 0.0009908369 0.0002810476 -0.0004070531 + 4 0.1646198968 846.2260243571 0.4877838988 1217.4852454567 0.0019278448 0.0000677924 -0.0000843520 + 5 0.1804962713 927.8382812462 7.9549414920 1334.9027151999 0.0021137712 0.0000499714 -0.0000611359 + 6 0.2072428195 1065.3284970478 38.6686177804 1532.7131161035 0.0024269970 0.0000295054 -0.0000352631 + 7 0.2199051017 1130.4187619547 46.9785106007 1626.3600081466 0.0025752835 0.0000228761 -0.0000270865 + 8 0.2323268257 1194.2724417527 4.6828757878 1718.2277961661 0.0027207529 0.0000177724 -0.0000208704 + 9 0.2490226396 1280.0970138829 89.2920832981 1841.7056227261 0.0029162757 0.0000126082 -0.0000146598 + 10 0.2561639094 1316.8066004497 0.0430698643 1894.5205666365 0.0029999063 0.0000108724 -0.0000125925 + 11 0.2742272549 1409.6609476961 3.6470205892 2028.1122956723 0.0032114440 0.0000074514 -0.0000085530 + 12 0.2868165148 1474.3758425855 12.7498563042 2121.2191340598 0.0033588754 0.0000057123 -0.0000065199 + 13 0.2898384512 1489.9100598634 8.7605553013 2143.5685771059 0.0033942650 0.0000053578 -0.0000061073 + 14 0.2933390116 1507.9046364627 3.1427534806 2169.4577968621 0.0034352596 0.0000049738 -0.0000056614 + 15 0.2994234954 1539.1818308597 2.5973410180 2214.4570306383 0.0035065143 0.0000043694 -0.0000049611 + 16 0.5886151500 3025.7670427897 53.9673470387 4353.2420709755 0.0068932047 0.0000000069 -0.0000000074 + 17 0.5963189011 3065.3680557336 46.0916787611 4410.2169778875 0.0069834225 0.0000000058 -0.0000000062 + 18 0.5976665358 3072.2955510278 11.2080833765 4420.1837279825 0.0069992045 0.0000000056 -0.0000000060 + 19 0.6136163864 3154.2855103296 22.9988715331 4538.1446070532 0.0071859913 0.0000000039 -0.0000000041 + 20 0.6147971557 3160.3552367861 21.9618938810 4546.8772649861 0.0071998192 0.0000000038 -0.0000000040 + 21 0.7655999760 3935.5547938322 41.5143126685 5662.1750646553 0.0089658538 0.0000000001 -0.0000000001 + +Vibrational zero-point energy (ZPE) = 213458.139780694327782840 J/mol = 0.08130191 AU + +Thermal vibrational energy (ZPE + ) = 0.082604010105287659 (AU) +Thermal vibrational free energy (ZPE + - TS) = 0.080685374402850091 (AU) +E Vibrational Total: 3418.650685941719530092 J/mol +S Vibrational Total: 16.791257175407704239 J/mol/K +Total processing time: 93.68 sec + + Job finished: Fri Nov 1 11:11:23 2019 + diff --git a/arkane/data/terachem/ethanol_scan_terachem_output.out b/arkane/data/terachem/ethanol_scan_terachem_output.out new file mode 100644 index 0000000000..b11f5bd009 --- /dev/null +++ b/arkane/data/terachem/ethanol_scan_terachem_output.out @@ -0,0 +1,38397 @@ +Startfile from command line: input.in + + + *********************************************************** + * TeraChem v1.9-2018.07-dev * + * Hg Version: 83b657a651d5 * + * Development Version * + * Compiled without textures * + * Chemistry at the Speed of Graphics! * + *********************************************************** + * This program may only be used in connection with * + * a valid license from PetaChem, LLC. Use of this program * + * or results thereof indicates acceptance of all terms * + * and conditions stated in the license and that a valid * + * license agreement between the user and PetaChem, LLC * + * exists. PetaChem, LLC does not warrant the correctness * + * of results or their suitability for any purpose. * + * Please email bugs, suggestions, and comments to * + * help@petachem.com * + * * + *********************************************************** + + + *********************************************************** + * Compiled by toddmtz Tue Sep 18 21:35:53 PDT 2018 * + * Supported architectures: sm_30 sm_50 sm_61 sm_70 * + * Cuda compilation tools, release 9.2, V9.2.148 * + *********************************************************** + + + Job started Sun Nov 3 12:41:07 2019 + On g002 (available memory: 364367 MB) + +######################################### RUNTIME INFO ########################################## +terachem input.in + +NVRM version: NVIDIA UNIX x86_64 Kernel Module 418.67 Sat Apr 6 03:07:24 CDT 2019 +GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-28) (GCC) + + linux-vdso.so.1 => (0x00002aaaaaacd000) + libcurl.so.4 => /lib64/libcurl.so.4 (0x00002aaaaaccf000) + 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/cm/local/apps/cuda/libs/current/lib64/libnvidia-fatbinaryloader.so.418.67 (0x00002aaadded1000) + libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00002aaade11f000) + libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00002aaade32d000) + libresolv.so.2 => /lib64/libresolv.so.2 (0x00002aaade531000) + libsasl2.so.3 => /lib64/libsasl2.so.3 (0x00002aaade74a000) + libselinux.so.1 => /lib64/libselinux.so.1 (0x00002aaade967000) + libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00002aaadeb8e000) + libpcre.so.1 => /lib64/libpcre.so.1 (0x00002aaadedc5000) + libfreebl3.so => /lib64/libfreebl3.so (0x00002aaadf027000) +################################################################################################# + + ********************** License Check ********************** + * Use license from: /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/license.dat + * Available Host id: E4434B0970DA + * Available Host id: E4434B0970DB + * Available Host id: E4434B0970BA + * Available Host id: E4434B0970BC + * Available Host id: 80000886FE80 + * Available Host id: 80000086FE80 + * License Host id: E4434B0970DA + * License expires: 2021-06-13 + ********************** License OK ************************* +Scratch directory: scr +Random number seed: 156758898 + +XYZ coordinates coord.xyz +Jobname: output +Molden File Output: scr/output.molden +Using basis set: 6-311+gss +dmrgstart not found +Spin multiplicity: 1 +DIIS will use up to 10 vectors. +WF convergence threshold: 3.00e-05 +Using DIIS algorithm to converge WF +Maximum number of SCF iterations: 100 +Incremental fock with rebuild every 8 iterations +Will switch to conventional Fock if diffuse functions are detected +X-matrix tolerance: 1.00e-04 +PRECISION: DYNAMIC +DFT Functional requested: wb97x +Method: wB97X + wB97X exchange/correlation functional: 1.0 + Full range Hartree-Fock exchange: 0.157706 + LR Hartree-Fock exchange: 0.842294 + Range Correction Scaling: 0.300 a.u. +Wavefunction: RESTRICTED +DFT grid type: 0 +Using a single DFT grid. +Initial guess generated by maximum overlap + +******************************************** +******* RUNNING GEOMETRY OPTMIZATION ******* +******************************************** + +Geometry optimization parameters: +Max number of optimization cycles: 1000 +Convergence threshold (Max grad component): 4.50e-04 +Convergence threshold (energy change): 1.00e-06 +Maximum of RMSD change allowed between steps is 0.500000 +using L-BFGS method +Optimization checkpoint file will be dumped every 10 cycles +Atomic displacement in finite-difference Hessian (Bohr) 0.003000 +Each step will be scaled by 1.00 +Maximum step size in internal coordinates 0.50 +Minimization SCF guess will be regenerated every 10 steps +Job started from scratch +SCF: Initial guess is taken from previous step + +using 2 out of 2 CUDA devices + Device 0: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 0 + Device 1: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 1 +------------------------------------------------------------------- +Compiled with MAGMA support. MAGMA parameters: + Matrices larger than 5000 square will be treated with MAGMA + (Change by setting the MagmaMinN environment variable) + Magma will use 1 out of 2 GPUs + (Change by setting the MagmaNGPUs environment variable) +------------------------------------------------------------------- + CPU Memory Available: 48172.62 MegaWords + GPU Memory Available: 3804.06 MegaWords + Maximum recommended basis set size: 23500 basis functions + (limited by GPU memory) +------------------------------------------------------------------- +Using d-functions. Configuring GPUs accordingly. +0: CUBLAS initialized, available GPU memory: 27284MB +1: CUBLAS initialized, available GPU memory: 27284MB + +****** QM coordinates ****** +C -1.0211422600 0.2839071800 0.0696695300 +C 0.3789241800 -0.3235435400 0.0912112700 +O 0.4085250500 -1.6567019100 -0.4090272700 +H -1.7192725300 -0.3452052800 0.6316478300 +H -1.0228118200 1.2880740800 0.5105522100 +H -1.3952919900 0.3727894800 -0.9588686100 +H 0.7468818200 -0.3941389100 1.1199726400 +H 1.0822458200 0.3219167800 -0.4603225900 +H 0.1223286400 -1.6254022600 -1.3353491400 + +Basis set: 6-311+gss +Total atoms: 9 +Total charge: 0 +Total electrons: 26 (13-alpha, 13-beta) +Number electrons modeled by ECPs: 0 +Total orbitals: 105 +Total AO shells: 54 (33 S-shells; 18 P-shells; 3 D-shells; 0 F-shells; 0 G-shells) +Spin multiplicity: 1 +Nuclear repulsion energy (QM atoms): 81.420622956065 a.u. + +------------------------------------------------------- +0 additional frames found in coord.xyz +------------------------------------------------------- +-=#=-----------------------------------=#=- +-=#=- Geometry Optimizer Started -=#=- +-=#=-----------------------------------=#=- +--- Scan Dihedral: 3-0-1-2 from 56.000000 to 416.000000 (Degree) with 46 Steps +-=#=- Using Translation Rotation Internal Coordinates (TRIC) +-=#=- Building Primitive Internal Coordinates -=#=- +-=#=- Internal Coordinate Summary -=#=- +-=# Total : 37 +-=# Constraint : 1 +-=# Distance : 8 +-=# Angle : 13 +-=# OutofPlane : 0 +-=# Dihedral : 11 +-=# Cartesian-X : 0 +-=# Cartesian-Y : 0 +-=# Cartesian-Z : 0 +-=# Translation-X : 1 +-=# Translation-Y : 1 +-=# Translation-Z : 1 +-=# Rotator : 1 +-=# Finished Primitive Internal Coordinates +-=# Generating Delocalized Coordinates... +-=# Found 27 Delocalized Coordinates + +Using WF guess from previous time step during MD. +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9293 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.18e-14 <<< +THRESPDP set to 1.00e+00 + 1 0.6480480053 -153.0991818068 25.9998859298 -13.8120336521 -153.0991818068 0.05 + 2 0.3464089543 -1.2576893345 25.9997739849 -15.6626111712 -154.3568711413 0.04 + 3 0.0256207860 -0.6819133271 25.9997282088 -14.9155139952 -155.0387844684 0.03 + 4 0.0068136841 -0.0092556259 25.9997227233 -14.9475028253 -155.0480400943 0.03 + 5 0.0063004205 -0.0006519155 25.9997138027 -14.9423469751 -155.0486920099 0.03 + 6 0.0011222725 -0.0001864879 25.9997148600 -14.9510349596 -155.0488784977 0.03 + 7 0.0002920526 -0.0000138247 25.9997135734 -14.9510429804 -155.0488923224 0.03 +THRESPDP set to 3.17e-02 + 8 0.0000949207 +0.0000042468 25.9997136487 -14.9509952874 -155.0488880756 0.04 + 9 0.0000226598 -0.0000000561 25.9997135564 -14.9509887241 -155.0488881317 0.03 + 10 0.0000055606 +0.0000001128 25.9997135817 -14.9509911053 -155.0488880189 0.04 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0488880189 a.u. +CENTER OF MASS: {-0.073310, -0.594229, -0.110943} ANGS +DIPOLE MOMENT: {-0.589181, 1.625291, -0.849357} (|D| = 1.926165) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0014508362 0.0014854526 0.0016424554 + 0.0012539252 -0.0033397871 -0.0037137145 + 0.0033069618 -0.0036096116 0.0108337519 + -0.0018485468 -0.0010274278 0.0003237209 + -0.0008066175 0.0019998579 0.0003324577 + -0.0006136253 -0.0002104025 -0.0017150025 + 0.0006309550 0.0001243065 0.0014085222 + 0.0021678934 0.0028592146 0.0001473715 + -0.0026401121 0.0017183987 -0.0092595608 +-=#=- Now Returning to Optimizer -=#=- +Make new history opbject +Add point to history +Setup optimizer object +-=#=- End of Initialization -=#=- + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 1/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 0.977384 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 9.378e-04 +-=# Constraint Remainders: +-=# Constraint 0 : 5.699109e-03 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0488880189 - - 5.493e-03 N 1.006e-02 N - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 9.1177e-03, Expected Delta-E: -2.4753e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.10e-03 <<< + >>> Purifying P... IDMP = 1.00e-04 <<< + >>> Purifying P... IDMP = 1.43e-08 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0036446411 -155.0489853762 25.9998893994 -14.9606448883 -155.0489853762 0.04 + 2 0.0009058721 -0.0001726999 25.9998882036 -14.9643766377 -155.0491580762 0.03 + 3 0.0005445916 -0.0000107788 25.9998885739 -14.9618711882 -155.0491688550 0.03 + 4 0.0001944771 -0.0000021137 25.9998884375 -14.9633101302 -155.0491709687 0.03 + 5 0.0000604976 -0.0000001473 25.9998882733 -14.9630218054 -155.0491711160 0.03 + 6 0.0000153657 -0.0000000274 25.9998883015 -14.9630570403 -155.0491711433 0.03 + 7 0.0000056125 -0.0000001626 25.9998883421 -14.9630566693 -155.0491713059 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491713059 a.u. +CENTER OF MASS: {-0.077133, -0.591561, -0.113903} ANGS +DIPOLE MOMENT: {-0.591342, 1.621215, -0.833118} (|D| = 1.916275) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000616607 0.0003890787 0.0011231412 + 0.0001522295 -0.0003038445 -0.0009613343 + -0.0000386406 0.0001115191 0.0008910901 + -0.0001172250 -0.0004014744 -0.0006881821 + 0.0000318047 -0.0000258082 -0.0004134647 + -0.0000511462 -0.0003657729 -0.0002581658 + -0.0001618487 0.0002009508 0.0003159121 + 0.0000052489 0.0003565498 0.0004859518 + 0.0001179178 0.0000388016 -0.0004949459 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : 3.449981e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0491713059 -2.833e-04 N 5.011e-04 N 5.501e-04 N 9.118e-03 N 1.362e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1445 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.4410e-01 4.2018e-01 3.4994e-01 ... 4.0983e-02 2.3010e-02 2.1231e-02 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 3.1275e-03, Expected Delta-E: -3.5025e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.31e-03 <<< + >>> Purifying P... IDMP = 3.66e-05 <<< + >>> Purifying P... IDMP = 1.99e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0031012176 -155.0490825872 26.0000564398 -14.9641231524 -155.0490825872 0.04 + 2 0.0008437682 -0.0001367208 26.0000583213 -14.9650392759 -155.0492193080 0.03 + 3 0.0004074737 -0.0000093353 26.0000586075 -14.9641085381 -155.0492286433 0.03 + 4 0.0001449931 -0.0000007652 26.0000587186 -14.9648112457 -155.0492294085 0.03 + 5 0.0000158232 -0.0000001498 26.0000586861 -14.9646629843 -155.0492295583 0.03 + 6 0.0000065725 -0.0000002711 26.0000586839 -14.9646527015 -155.0492298294 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492298294 a.u. +CENTER OF MASS: {-0.079994, -0.592499, -0.116860} ANGS +DIPOLE MOMENT: {-0.593693, 1.626883, -0.821152} (|D| = 1.916641) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001150049 0.0001986954 0.0005773098 + -0.0001197183 0.0002924571 -0.0001856474 + -0.0002679766 0.0005529839 -0.0010300399 + 0.0000501573 -0.0001675313 -0.0005770716 + -0.0000249969 -0.0002622369 -0.0003463820 + 0.0000175881 -0.0002008734 0.0000104183 + -0.0002188295 -0.0000481937 0.0000033686 + -0.0001883791 -0.0002358941 0.0002566276 + 0.0006371462 -0.0001294069 0.0012914150 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : 2.090246e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0492298294 -5.852e-05 N 7.247e-04 N 1.291e-03 N 3.127e-03 N 5.044e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.6709 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.9039e-01 4.1974e-01 3.5295e-01 ... 2.4792e-02 2.3054e-02 8.7801e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 5.3959e-03, Expected Delta-E: -7.7938e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.52e-02 <<< + >>> Purifying P... IDMP = 3.04e-04 <<< + >>> Purifying P... IDMP = 1.57e-07 <<< + >>> Purifying P... IDMP = 8.10e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0094884988 -155.0479284779 26.0003176098 -14.9647913473 -155.0479284779 0.04 + 2 0.0026916743 -0.0012896980 26.0003312935 -14.9660702627 -155.0492181759 0.03 + 3 0.0010610510 -0.0000901723 26.0003367148 -14.9643383335 -155.0493083482 0.03 + 4 0.0004581148 -0.0000050563 26.0003374605 -14.9659068974 -155.0493134045 0.03 + 5 0.0000424696 -0.0000012484 26.0003379505 -14.9653793665 -155.0493146529 0.03 + 6 0.0000184226 -0.0000000502 26.0003380356 -14.9654433234 -155.0493147031 0.03 + 7 0.0000065404 +0.0000000550 26.0003380557 -14.9654143640 -155.0493146481 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493146481 a.u. +CENTER OF MASS: {-0.089847, -0.596757, -0.125480} ANGS +DIPOLE MOMENT: {-0.587355, 1.648872, -0.786967} (|D| = 1.919136) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002967939 -0.0003413449 -0.0008743561 + -0.0003343937 0.0009061537 0.0013168172 + -0.0003327865 0.0006771876 -0.0025637160 + 0.0002149387 0.0002205405 0.0000499921 + -0.0001022479 -0.0004799921 0.0001257773 + 0.0001336944 0.0002404625 0.0002895803 + -0.0002086574 -0.0001477022 -0.0002580382 + -0.0004303641 -0.0007018067 -0.0002552339 + 0.0007630253 -0.0003734999 0.0021691778 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : 1.255393e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0493146481 -8.482e-05 N 1.283e-03 N 2.306e-03 N 5.396e-03 N 9.262e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0883 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.8444e-01 4.1994e-01 3.5220e-01 ... 2.3183e-02 2.3000e-02 8.5163e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.6629e-03, Expected Delta-E: -1.2435e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.40e-03 <<< + >>> Purifying P... IDMP = 1.43e-05 <<< + >>> Purifying P... IDMP = 3.47e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017217212 -155.0492796938 26.0003579710 -14.9642935394 -155.0492796938 0.04 + 2 0.0004901994 -0.0000508635 26.0003600099 -14.9642684583 -155.0493305573 0.03 + 3 0.0002325803 -0.0000035894 26.0003607668 -14.9640415033 -155.0493341467 0.03 + 4 0.0000806514 -0.0000002804 26.0003609374 -14.9642983085 -155.0493344271 0.03 + 5 0.0000132332 -0.0000000477 26.0003610655 -14.9641807149 -155.0493344748 0.03 + 6 0.0000037708 +0.0000000070 26.0003609798 -14.9642152673 -155.0493344677 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493344677 a.u. +CENTER OF MASS: {-0.092401, -0.598068, -0.126236} ANGS +DIPOLE MOMENT: {-0.576519, 1.653091, -0.786672} (|D| = 1.919358) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000770234 -0.0003428201 -0.0006868250 + -0.0001713884 0.0004817511 0.0006334885 + 0.0000010663 0.0002485804 -0.0011177092 + 0.0000670198 0.0001400934 0.0001177565 + -0.0001059157 -0.0002184097 0.0002264460 + 0.0001450528 0.0002224134 0.0001817460 + -0.0001236267 -0.0000963502 -0.0001729915 + -0.0001694364 -0.0003457130 -0.0001691337 + 0.0002802066 -0.0000895443 0.0009872231 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0493344677 -1.982e-05 N 6.027e-04 N 9.872e-04 N 1.663e-03 N 2.360e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5938 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9324e-01 4.2005e-01 3.5104e-01 ... 2.3284e-02 1.6633e-02 8.1907e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.3793e-03, Expected Delta-E: -1.0813e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.51e-03 <<< + >>> Purifying P... IDMP = 2.36e-05 <<< + >>> Purifying P... IDMP = 9.73e-10 <<< + >>> Purifying P... IDMP = 5.00e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0018462572 -155.0492686742 26.0003983378 -14.9629420074 -155.0492686742 0.04 + 2 0.0004756753 -0.0000722385 26.0003996682 -14.9627394183 -155.0493409127 0.03 + 3 0.0001925281 -0.0000052762 26.0004003094 -14.9626502854 -155.0493461889 0.03 + 4 0.0000987891 -0.0000001920 26.0004003216 -14.9628359795 -155.0493463809 0.03 + 5 0.0000154878 -0.0000000400 26.0004003350 -14.9627016064 -155.0493464208 0.03 + 6 0.0000040610 -0.0000000865 26.0004003530 -14.9627458554 -155.0493465073 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493465073 a.u. +CENTER OF MASS: {-0.095829, -0.599487, -0.125883} ANGS +DIPOLE MOMENT: {-0.555665, 1.654911, -0.794171} (|D| = 1.917864) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000693700 -0.0000839962 -0.0000125005 + 0.0000219631 -0.0001023598 -0.0002260408 + 0.0002509336 -0.0001833689 0.0004720155 + -0.0000701189 -0.0000744764 -0.0000135722 + -0.0000625429 0.0000662307 0.0001744514 + 0.0000692704 0.0001134207 -0.0000200857 + 0.0000106908 0.0000546372 0.0000659006 + 0.0000981521 0.0001086229 0.0000108368 + -0.0002489782 0.0001012840 -0.0004510058 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0493465073 -1.204e-05 N 2.781e-04 Y 4.510e-04 N 3.379e-03 N 5.093e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1135 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.8779e-01 4.2037e-01 3.5511e-01 ... 2.3236e-02 1.3030e-02 7.4845e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5925e-03, Expected Delta-E: -2.0888e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.07e-03 <<< + >>> Purifying P... IDMP = 5.49e-06 <<< + >>> Purifying P... IDMP = 4.83e-11 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010405989 -155.0493311035 26.0004217984 -14.9627356454 -155.0493311035 0.04 + 2 0.0002339114 -0.0000174607 26.0004219823 -14.9627674967 -155.0493485641 0.03 + 3 0.0000407077 -0.0000012603 26.0004219661 -14.9626930264 -155.0493498245 0.03 + 4 0.0000440608 -0.0000000095 26.0004219355 -14.9627959928 -155.0493498340 0.03 + 5 0.0000058280 +0.0000000087 26.0004219160 -14.9627327670 -155.0493498253 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493498253 a.u. +CENTER OF MASS: {-0.097410, -0.599948, -0.125034} ANGS +DIPOLE MOMENT: {-0.544602, 1.653841, -0.801151} (|D| = 1.916671) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000273744 0.0000706543 0.0002735906 + 0.0000218537 -0.0001807620 -0.0004631630 + 0.0002046329 -0.0001399907 0.0006408656 + -0.0001002592 -0.0001403069 -0.0001275441 + -0.0000274944 0.0000653749 0.0000902923 + 0.0000263895 0.0000474182 -0.0000414444 + 0.0000186377 0.0000131171 0.0000611311 + 0.0001147252 0.0001267008 0.0000525422 + -0.0002311131 0.0001377960 -0.0004862723 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0493498253 -3.318e-06 N 2.900e-04 Y 4.863e-04 N 1.592e-03 N 2.793e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5885 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.2221e-01 4.2860e-01 3.5053e-01 ... 2.2398e-02 9.8819e-03 5.1610e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.5216e-03, Expected Delta-E: -3.1314e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.30e-03 <<< + >>> Purifying P... IDMP = 1.48e-05 <<< + >>> Purifying P... IDMP = 3.37e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0018892088 -155.0492955941 26.0004640203 -14.9629458425 -155.0492955941 0.04 + 2 0.0004764386 -0.0000540451 26.0004638087 -14.9629780293 -155.0493496392 0.03 + 3 0.0000842185 -0.0000039161 26.0004637277 -14.9629557564 -155.0493535553 0.03 + 4 0.0000376537 -0.0000000954 26.0004636980 -14.9629606453 -155.0493536507 0.03 + 5 0.0000143404 -0.0000000296 26.0004637533 -14.9629730965 -155.0493536803 0.03 + 6 0.0000035865 +0.0000000159 26.0004637411 -14.9629549904 -155.0493536644 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493536644 a.u. +CENTER OF MASS: {-0.099658, -0.600573, -0.122809} ANGS +DIPOLE MOMENT: {-0.527223, 1.650020, -0.816398} (|D| = 1.914950) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001066534 0.0002818225 0.0006101070 + 0.0000455956 -0.0001056611 -0.0005413387 + -0.0000063347 -0.0000216252 0.0004043664 + -0.0001156671 -0.0002058343 -0.0003027770 + 0.0000170590 0.0000164143 -0.0000450491 + -0.0000329710 -0.0000457689 -0.0000316900 + -0.0000098488 -0.0000429835 0.0000359401 + 0.0000507914 0.0000744848 0.0000814718 + -0.0000552744 0.0000491538 -0.0002110295 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0493536644 -3.839e-06 N 1.454e-04 Y 2.110e-04 Y 2.522e-03 N 5.143e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2260 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.0341e-01 4.2828e-01 3.5009e-01 ... 2.0551e-02 9.5957e-03 4.2928e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.9495e-04, Expected Delta-E: -1.1932e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.62e-03 <<< + >>> Purifying P... IDMP = 3.55e-06 <<< + >>> Purifying P... IDMP = 1.93e-11 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011203895 -155.0493340308 26.0004858720 -14.9631306335 -155.0493340308 0.04 + 2 0.0003224985 -0.0000204858 26.0004857532 -14.9631240701 -155.0493545166 0.03 + 3 0.0000901108 -0.0000014978 26.0004857263 -14.9631848320 -155.0493560144 0.03 + 4 0.0000531222 -0.0000000329 26.0004856725 -14.9630916635 -155.0493560474 0.03 + 5 0.0000070988 -0.0000000249 26.0004856881 -14.9631528622 -155.0493560723 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493560723 a.u. +CENTER OF MASS: {-0.100485, -0.600907, -0.121093} ANGS +DIPOLE MOMENT: {-0.520589, 1.647135, -0.826172} (|D| = 1.914843) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001528598 0.0002817029 0.0005977654 + 0.0000394721 0.0000268162 -0.0004510851 + -0.0001125786 0.0000254334 0.0001786471 + -0.0001005718 -0.0001882666 -0.0003294529 + 0.0000298944 -0.0000200061 -0.0000754972 + -0.0000384122 -0.0000583263 -0.0000061430 + -0.0000298784 -0.0000846206 0.0000001753 + -0.0000046954 0.0000042133 0.0000544464 + 0.0000639087 0.0000130584 0.0000311379 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0493560723 -2.408e-06 N 1.027e-04 Y 1.518e-04 Y 9.949e-04 Y 2.382e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.0180 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.4471e-01 4.2443e-01 3.5272e-01 ... 1.4161e-02 9.3982e-03 4.1466e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.4105e-04, Expected Delta-E: -9.7999e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.15e-03 <<< + >>> Purifying P... IDMP = 2.12e-06 <<< + >>> Purifying P... IDMP = 1.05e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010416298 -155.0493372749 26.0005006085 -14.9631884863 -155.0493372749 0.04 + 2 0.0003021335 -0.0000179837 26.0005008713 -14.9630759194 -155.0493552586 0.03 + 3 0.0001496804 -0.0000012512 26.0005007728 -14.9632632368 -155.0493565099 0.03 + 4 0.0000478179 -0.0000000759 26.0005008099 -14.9630893115 -155.0493565858 0.03 + 5 0.0000037869 -0.0000000039 26.0005007683 -14.9631508968 -155.0493565897 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493565897 a.u. +CENTER OF MASS: {-0.100626, -0.601183, -0.119417} ANGS +DIPOLE MOMENT: {-0.519648, 1.644034, -0.834303} (|D| = 1.915449) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001359584 0.0001980146 0.0004280598 + 0.0000482576 0.0001525799 -0.0002720552 + -0.0001501538 -0.0000129961 0.0000129363 + -0.0000770496 -0.0001399926 -0.0002699082 + 0.0000210756 -0.0000291960 -0.0000501974 + -0.0000153148 -0.0000274646 0.0000080254 + -0.0000331663 -0.0000721378 -0.0000126850 + -0.0000427827 -0.0000437987 0.0000153477 + 0.0001131740 -0.0000250000 0.0001404771 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0493565897 -5.174e-07 Y 1.189e-04 Y 1.876e-04 Y 6.410e-04 Y 1.177e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0493565897 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 2/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 1.117011 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.304e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.395635e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0493565897 - - 1.189e-04 Y 1.876e-04 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7016e-02, Expected Delta-E: 1.3735e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.61e-03 <<< + >>> Purifying P... IDMP = 7.29e-05 <<< + >>> Purifying P... IDMP = 1.09e-08 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0032559139 -155.0490667706 26.0006118192 -14.9631667207 -155.0490667706 0.04 + 2 0.0010182405 -0.0002045927 26.0006101296 -14.9627971175 -155.0492713633 0.03 + 3 0.0002022870 -0.0000145849 26.0006095307 -14.9633295214 -155.0492859481 0.03 + 4 0.0001931965 -0.0000004849 26.0006095239 -14.9627559051 -155.0492864330 0.03 + 5 0.0000290935 -0.0000001202 26.0006093562 -14.9630397677 -155.0492865532 0.03 + 6 0.0000104943 -0.0000001333 26.0006093680 -14.9630188276 -155.0492866865 0.03 + 7 0.0000022706 +0.0000002025 26.0006093490 -14.9630133075 -155.0492864840 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492864840 a.u. +CENTER OF MASS: {-0.100600, -0.602809, -0.122143} ANGS +DIPOLE MOMENT: {-0.519090, 1.665775, -0.808723} (|D| = 1.923095) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0006137279 -0.0008833011 -0.0028597212 + 0.0000349420 -0.0007620654 0.0040084264 + -0.0000841988 0.0007343133 -0.0016832396 + 0.0006945047 0.0007131306 0.0012592835 + -0.0001364512 -0.0004721941 0.0003686479 + -0.0000384234 0.0006463141 -0.0003480769 + 0.0005065491 0.0008415019 0.0001635528 + -0.0004077817 -0.0006573480 -0.0006842697 + 0.0000445893 -0.0001603465 -0.0002245989 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.475733e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0492864840 6.959e-05 N 8.180e-04 N 1.495e-03 N 1.681e-02 N 2.948e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.5066 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5602e-01 4.1839e-01 3.4674e-01 ... 4.9965e-02 2.3011e-02 9.9269e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.4652e-02, Expected Delta-E: 8.0126e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.73e-03 <<< + >>> Purifying P... IDMP = 1.86e-05 <<< + >>> Purifying P... IDMP = 7.69e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0030703331 -155.0490994796 26.0006535584 -14.9630141312 -155.0490994796 0.04 + 2 0.0009203551 -0.0001237026 26.0006510974 -14.9632098995 -155.0492231822 0.03 + 3 0.0001810388 -0.0000093351 26.0006506752 -14.9630491114 -155.0492325173 0.03 + 4 0.0001161382 -0.0000002383 26.0006505070 -14.9632752214 -155.0492327557 0.03 + 5 0.0000220988 -0.0000000651 26.0006505180 -14.9631326169 -155.0492328208 0.03 + 6 0.0000042042 -0.0000000789 26.0006506551 -14.9631610175 -155.0492328996 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492328996 a.u. +CENTER OF MASS: {-0.100123, -0.603487, -0.124937} ANGS +DIPOLE MOMENT: {-0.523104, 1.675048, -0.795329} (|D| = 1.926648) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0010977286 -0.0016482900 -0.0039630776 + -0.0003210193 -0.0008421197 0.0037598210 + 0.0001054801 0.0003448158 -0.0016464429 + 0.0008381172 0.0012480142 0.0019574196 + -0.0002270038 -0.0002506649 0.0006959961 + 0.0003900031 0.0006404219 -0.0001065355 + 0.0003237023 0.0006634880 -0.0001679818 + -0.0001489468 -0.0002932813 -0.0005338089 + 0.0001373990 0.0001376158 0.0000046035 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.142503e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0492328996 5.358e-05 N 6.669e-04 N 8.835e-04 N 1.465e-02 N 2.420e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.6687 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5694e-01 4.1817e-01 3.5357e-01 ... 4.9923e-02 2.3035e-02 4.0050e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.3386e-02, Expected Delta-E: 2.9092e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.29e-03 <<< + >>> Purifying P... IDMP = 1.55e-05 <<< + >>> Purifying P... IDMP = 5.16e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027936596 -155.0491100032 26.0006904685 -14.9630901082 -155.0491100032 0.04 + 2 0.0008403481 -0.0000984207 26.0006891383 -14.9632710591 -155.0492084239 0.03 + 3 0.0002402200 -0.0000075120 26.0006891648 -14.9630126561 -155.0492159358 0.03 + 4 0.0001317419 -0.0000002372 26.0006891692 -14.9633256921 -155.0492161730 0.03 + 5 0.0000074059 -0.0000000863 26.0006892081 -14.9631682550 -155.0492162593 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492162593 a.u. +CENTER OF MASS: {-0.099507, -0.602784, -0.127254} ANGS +DIPOLE MOMENT: {-0.529158, 1.675045, -0.787220} (|D| = 1.924967) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0010534703 -0.0018056546 -0.0032768183 + -0.0003139756 -0.0004312019 0.0022965455 + 0.0001405166 0.0002064952 -0.0011687952 + 0.0006356227 0.0012609318 0.0017508153 + -0.0000956604 0.0000445936 0.0005424241 + 0.0004285818 0.0003155646 0.0001249136 + 0.0000885940 0.0002212636 -0.0001466955 + 0.0000599633 0.0001059768 -0.0001076524 + 0.0001098315 0.0000820277 -0.0000147419 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.118532e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0492162593 1.664e-05 N 5.036e-04 N 8.524e-04 N 1.339e-02 N 2.036e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.5720 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5692e-01 4.1794e-01 3.5656e-01 ... 4.9264e-02 2.2892e-02 3.1440e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 9.5820e-03, Expected Delta-E: 2.4316e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.57e-03 <<< + >>> Purifying P... IDMP = 1.09e-05 <<< + >>> Purifying P... IDMP = 2.54e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0021686655 -155.0491334455 26.0007302062 -14.9632265894 -155.0491334455 0.04 + 2 0.0006508109 -0.0000561287 26.0007304453 -14.9634427104 -155.0491895743 0.03 + 3 0.0002163995 -0.0000041911 26.0007309605 -14.9631684802 -155.0491937653 0.03 + 4 0.0001048519 -0.0000001531 26.0007309956 -14.9634622631 -155.0491939185 0.03 + 5 0.0000047600 -0.0000000413 26.0007310658 -14.9633378666 -155.0491939598 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491939598 a.u. +CENTER OF MASS: {-0.099337, -0.601987, -0.128432} ANGS +DIPOLE MOMENT: {-0.533279, 1.675461, -0.780159} (|D| = 1.923592) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0007078234 -0.0013012670 -0.0022050628 + -0.0002164153 -0.0003234992 0.0016003908 + 0.0001968506 0.0004246633 -0.0009975330 + 0.0005167916 0.0009922316 0.0013034922 + -0.0000051879 0.0000883880 0.0001556451 + 0.0001275927 0.0000374506 0.0000900038 + -0.0000122269 -0.0000603049 -0.0000184348 + 0.0000284466 0.0000886382 0.0000639808 + 0.0000719714 0.0000537005 0.0000075216 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.892045e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0491939598 2.230e-05 N 2.156e-04 Y 3.495e-04 Y 9.582e-03 N 1.544e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9171 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5690e-01 4.1941e-01 3.5249e-01 ... 4.3545e-02 2.2612e-02 3.1352e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 4.0954e-03, Expected Delta-E: 2.2026e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.16e-03 <<< + >>> Purifying P... IDMP = 2.09e-06 <<< + >>> Purifying P... IDMP = 6.94e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011132093 -155.0491586139 26.0007542969 -14.9632627917 -155.0491586139 0.04 + 2 0.0003282788 -0.0000128940 26.0007549229 -14.9633192765 -155.0491715079 0.03 + 3 0.0000870229 -0.0000009302 26.0007552673 -14.9632444012 -155.0491724381 0.03 + 4 0.0000442922 -0.0000000497 26.0007553577 -14.9633412213 -155.0491724877 0.03 + 5 0.0000044662 +0.0000000141 26.0007553345 -14.9632873982 -155.0491724736 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491724736 a.u. +CENTER OF MASS: {-0.099639, -0.601989, -0.128847} ANGS +DIPOLE MOMENT: {-0.533900, 1.677674, -0.775803} (|D| = 1.923930) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0005947558 -0.0010278060 -0.0019738070 + -0.0001228443 -0.0003946608 0.0018555840 + 0.0001870195 0.0005153632 -0.0011692160 + 0.0005269104 0.0009053581 0.0012311900 + -0.0000071808 0.0000055115 0.0000126913 + -0.0000057741 -0.0000251373 0.0000127188 + -0.0000173342 -0.0000165304 0.0000256347 + -0.0000022069 0.0000422306 0.0000347549 + 0.0000361700 -0.0000043275 -0.0000295522 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.148466e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0491724736 2.149e-05 N 4.166e-05 Y 5.327e-05 Y 4.095e-03 N 6.357e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9755 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5728e-01 4.1906e-01 3.5447e-01 ... 3.4765e-02 2.2156e-02 3.0075e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 2.1771e-03, Expected Delta-E: 1.4052e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.16e-04 <<< + >>> Purifying P... IDMP = 1.15e-06 <<< + >>> Purifying P... IDMP = 2.10e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008172759 -155.0491513010 26.0007719573 -14.9632371475 -155.0491513010 0.04 + 2 0.0002270840 -0.0000067772 26.0007725311 -14.9633143493 -155.0491580782 0.03 + 3 0.0000652597 -0.0000004805 26.0007728797 -14.9632217933 -155.0491585586 0.03 + 4 0.0000347210 -0.0000000509 26.0007729656 -14.9633199744 -155.0491586096 0.03 + 5 0.0000018468 +0.0000000245 26.0007729693 -14.9632782719 -155.0491585851 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491585851 a.u. +CENTER OF MASS: {-0.100213, -0.602299, -0.128894} ANGS +DIPOLE MOMENT: {-0.533061, 1.679597, -0.773983} (|D| = 1.924642) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0005834622 -0.0009223431 -0.0019527145 + -0.0000928177 -0.0004626050 0.0020029726 + 0.0002096279 0.0005584169 -0.0012438102 + 0.0005444519 0.0008949294 0.0012374334 + -0.0000226793 -0.0000386077 -0.0000298314 + -0.0000521335 -0.0000350472 -0.0000197416 + -0.0000093124 -0.0000076327 0.0000148425 + -0.0000131626 -0.0000009628 0.0000045142 + 0.0000194920 0.0000138594 -0.0000136668 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.970786e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0491585851 1.389e-05 N 7.048e-05 Y 9.725e-05 Y 2.177e-03 N 3.240e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9883 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5731e-01 4.2139e-01 3.6047e-01 ... 2.3846e-02 1.7795e-02 2.5917e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.2682e-03, Expected Delta-E: 8.0508e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.50e-03 <<< + >>> Purifying P... IDMP = 3.02e-06 <<< + >>> Purifying P... IDMP = 1.46e-11 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008841218 -155.0491372923 26.0007951823 -14.9631774352 -155.0491372923 0.04 + 2 0.0002393353 -0.0000126583 26.0007961029 -14.9632428071 -155.0491499506 0.03 + 3 0.0000606490 -0.0000009532 26.0007966924 -14.9631445868 -155.0491509038 0.03 + 4 0.0000470583 -0.0000000152 26.0007966635 -14.9632615564 -155.0491509189 0.03 + 5 0.0000034052 +0.0000000100 26.0007967085 -14.9632035192 -155.0491509090 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491509090 a.u. +CENTER OF MASS: {-0.101346, -0.602943, -0.128546} ANGS +DIPOLE MOMENT: {-0.530140, 1.681219, -0.774479} (|D| = 1.925451) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0005761100 -0.0008570212 -0.0019479755 + -0.0000682898 -0.0004955362 0.0021056050 + 0.0002225091 0.0005515283 -0.0013046032 + 0.0005547757 0.0008961883 0.0012509521 + -0.0000375312 -0.0000659483 -0.0000460143 + -0.0000653427 -0.0000319970 -0.0000373065 + -0.0000074633 0.0000111480 0.0000054926 + -0.0000151137 -0.0000204360 -0.0000174570 + -0.0000074382 0.0000120744 -0.0000086982 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.230913e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0491509090 7.676e-06 N 1.095e-04 Y 1.859e-04 Y 1.268e-03 N 1.874e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9535 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5732e-01 4.1990e-01 3.6092e-01 ... 2.3121e-02 7.3629e-03 2.5060e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.3206e-04, Expected Delta-E: 3.9227e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.09e-03 <<< + >>> Purifying P... IDMP = 1.29e-05 <<< + >>> Purifying P... IDMP = 2.68e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015289623 -155.0490938187 26.0008269706 -14.9630590756 -155.0490938187 0.04 + 2 0.0004325898 -0.0000498822 26.0008287878 -14.9631440646 -155.0491437008 0.03 + 3 0.0000707405 -0.0000037725 26.0008298288 -14.9629965654 -155.0491474734 0.03 + 4 0.0000836830 -0.0000000754 26.0008298524 -14.9631927361 -155.0491475488 0.03 + 5 0.0000073790 -0.0000000087 26.0008299153 -14.9630821572 -155.0491475575 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491475575 a.u. +CENTER OF MASS: {-0.103800, -0.604321, -0.127330} ANGS +DIPOLE MOMENT: {-0.522063, 1.682710, -0.779579} (|D| = 1.926605) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0005991501 -0.0008781886 -0.0019854152 + -0.0000610892 -0.0004718543 0.0021257406 + 0.0002309120 0.0005081037 -0.0013089821 + 0.0005687856 0.0009187539 0.0012666421 + -0.0000308354 -0.0000631059 -0.0000271817 + -0.0000456471 -0.0000082004 -0.0000329516 + -0.0000051078 0.0000099469 -0.0000125949 + -0.0000117348 -0.0000346727 -0.0000297675 + -0.0000461354 0.0000192217 0.0000045098 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.567209e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0491475575 3.351e-06 N 9.826e-05 Y 1.742e-04 Y 7.321e-04 Y 1.085e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8544 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5732e-01 4.1962e-01 3.5685e-01 ... 2.3167e-02 5.3974e-03 2.6612e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.3435e-04, Expected Delta-E: 2.9071e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.35e-03 <<< + >>> Purifying P... IDMP = 2.43e-06 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007734200 -155.0491327868 26.0008358973 -14.9630437028 -155.0491327868 0.04 + 2 0.0002278982 -0.0000113395 26.0008365587 -14.9630445860 -155.0491441263 0.03 + 3 0.0000335317 -0.0000008237 26.0008368363 -14.9630160133 -155.0491449499 0.03 + 4 0.0000179047 -0.0000000513 26.0008369269 -14.9630584307 -155.0491450013 0.03 + 5 0.0000054702 +0.0000001846 26.0008369036 -14.9630259731 -155.0491448167 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491448167 a.u. +CENTER OF MASS: {-0.104969, -0.605005, -0.126529} ANGS +DIPOLE MOMENT: {-0.516734, 1.682569, -0.784201} (|D| = 1.926921) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0006442574 -0.0009976359 -0.0020528577 + -0.0000880777 -0.0004095847 0.0020690277 + 0.0002210664 0.0004740027 -0.0012841613 + 0.0005829679 0.0009581449 0.0012842828 + -0.0000054739 -0.0000219830 0.0000126716 + -0.0000061129 0.0000066348 -0.0000070738 + -0.0000085944 0.0000018074 -0.0000066702 + -0.0000042243 -0.0000182627 -0.0000134707 + -0.0000472936 0.0000068796 -0.0000017487 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.556396e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0491448167 2.741e-06 N 4.161e-05 Y 5.948e-05 Y 6.343e-04 Y 1.109e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9428 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5737e-01 4.2124e-01 3.5604e-01 ... 1.9944e-02 4.9920e-03 2.3297e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.4380e-04, Expected Delta-E: 1.7323e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.10e-03 <<< + >>> Purifying P... IDMP = 1.66e-06 <<< + >>> Purifying P... IDMP = 4.33e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006322213 -155.0491357653 26.0008365995 -14.9630285601 -155.0491357653 0.04 + 2 0.0001948508 -0.0000074117 26.0008368675 -14.9629963547 -155.0491431771 0.03 + 3 0.0000296422 -0.0000005351 26.0008369839 -14.9630220477 -155.0491437122 0.03 + 4 0.0000243316 -0.0000000342 26.0008369823 -14.9629826007 -155.0491437463 0.03 + 5 0.0000046130 -0.0000001769 26.0008369179 -14.9630101096 -155.0491439233 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491439233 a.u. +CENTER OF MASS: {-0.105767, -0.605489, -0.125624} ANGS +DIPOLE MOMENT: {-0.511471, 1.681644, -0.789807} (|D| = 1.926999) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0006787757 -0.0010919111 -0.0020817466 + -0.0001216586 -0.0003654043 0.0019799838 + 0.0002110668 0.0004539846 -0.0012341630 + 0.0005854702 0.0009913795 0.0012868356 + 0.0000136457 0.0000076123 0.0000340381 + 0.0000233658 0.0000151377 0.0000160028 + -0.0000104733 -0.0000176689 -0.0000011592 + 0.0000086366 -0.0000008040 0.0000008400 + -0.0000312794 0.0000076752 -0.0000006280 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0491439233 8.934e-07 Y 3.259e-05 Y 3.844e-05 Y 7.438e-04 Y 1.610e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0491439233 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 3/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 1.256637 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.326e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.405687e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0491439233 - - 3.259e-05 Y 3.844e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7428e-02, Expected Delta-E: 3.4822e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.86e-03 <<< + >>> Purifying P... IDMP = 7.68e-05 <<< + >>> Purifying P... IDMP = 1.21e-08 <<< + >>> Purifying P... IDMP = 1.33e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0036454976 -155.0486446292 26.0007685107 -14.9632968409 -155.0486446292 0.04 + 2 0.0011377545 -0.0002145277 26.0007678497 -14.9628114888 -155.0488591569 0.03 + 3 0.0002729370 -0.0000153340 26.0007674135 -14.9635236197 -155.0488744909 0.03 + 4 0.0002346836 -0.0000005802 26.0007677127 -14.9628178420 -155.0488750711 0.03 + 5 0.0000321395 -0.0000002089 26.0007675946 -14.9631114640 -155.0488752800 0.03 + 6 0.0000104690 +0.0000000024 26.0007675947 -14.9631071871 -155.0488752776 0.03 + 7 0.0000024803 -0.0000000660 26.0007676044 -14.9630988979 -155.0488753436 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0488753436 a.u. +CENTER OF MASS: {-0.105930, -0.607100, -0.128077} ANGS +DIPOLE MOMENT: {-0.508572, 1.702343, -0.765824} (|D| = 1.934710) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0014081819 -0.0020608703 -0.0048284007 + -0.0002521811 -0.0011785504 0.0062667580 + 0.0001744518 0.0013520681 -0.0030380970 + 0.0015297711 0.0016673327 0.0023325989 + -0.0000518048 -0.0004247743 0.0004472868 + -0.0000540103 0.0005394680 -0.0004111354 + 0.0005087740 0.0008734344 0.0001902686 + -0.0004204117 -0.0006199863 -0.0007321241 + -0.0000264102 -0.0001481154 -0.0002271535 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.533281e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0488753436 2.695e-04 N 9.135e-04 N 1.786e-03 N 1.782e-02 N 3.093e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7738 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5533e-01 4.1883e-01 3.4741e-01 ... 4.9965e-02 2.3003e-02 8.4038e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4945e-02, Expected Delta-E: 1.8428e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.67e-03 <<< + >>> Purifying P... IDMP = 1.80e-05 <<< + >>> Purifying P... IDMP = 6.94e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0035307156 -155.0485845354 26.0006842929 -14.9630332983 -155.0485845354 0.04 + 2 0.0010449064 -0.0001255713 26.0006825268 -14.9631089375 -155.0487101067 0.03 + 3 0.0001798005 -0.0000094986 26.0006824619 -14.9631173793 -155.0487196052 0.03 + 4 0.0000966699 -0.0000003166 26.0006825501 -14.9631512191 -155.0487199218 0.03 + 5 0.0000265111 -0.0000000104 26.0006825293 -14.9630994367 -155.0487199322 0.03 + 6 0.0000053486 -0.0000000276 26.0006825962 -14.9631348881 -155.0487199598 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0487199598 a.u. +CENTER OF MASS: {-0.105841, -0.608274, -0.130179} ANGS +DIPOLE MOMENT: {-0.507578, 1.710829, -0.757992} (|D| = 1.938845) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0018835144 -0.0026636471 -0.0054243452 + -0.0005290080 -0.0012034353 0.0057813089 + 0.0003984867 0.0009308047 -0.0029900130 + 0.0015594593 0.0021798784 0.0027720902 + -0.0001404947 -0.0002713600 0.0007140071 + 0.0003238566 0.0005211767 -0.0001855966 + 0.0003259626 0.0006958469 -0.0001290262 + -0.0001691703 -0.0003285655 -0.0005894634 + 0.0001144254 0.0001393033 0.0000510378 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.172945e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0487199598 1.554e-04 N 6.907e-04 N 1.099e-03 N 1.495e-02 N 2.582e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8432 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5767e-01 4.1865e-01 3.5497e-01 ... 4.9940e-02 2.3032e-02 3.1080e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.3766e-02, Expected Delta-E: 8.5613e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.32e-03 <<< + >>> Purifying P... IDMP = 1.47e-05 <<< + >>> Purifying P... IDMP = 4.06e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0036054009 -155.0485296028 26.0006315664 -14.9629733911 -155.0485296028 0.04 + 2 0.0010316331 -0.0001067902 26.0006310037 -14.9630537188 -155.0486363929 0.03 + 3 0.0001949311 -0.0000081543 26.0006318032 -14.9629037407 -155.0486445473 0.03 + 4 0.0001281853 -0.0000002106 26.0006318081 -14.9631349681 -155.0486447579 0.03 + 5 0.0000110471 -0.0000000829 26.0006319555 -14.9629889431 -155.0486448408 0.03 + 6 0.0000042767 -0.0000001717 26.0006319705 -14.9630144356 -155.0486450125 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0486450125 a.u. +CENTER OF MASS: {-0.106208, -0.608364, -0.131291} ANGS +DIPOLE MOMENT: {-0.504229, 1.709003, -0.759731} (|D| = 1.937041) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0017538011 -0.0028369575 -0.0044252160 + -0.0004139121 -0.0007437302 0.0037601199 + 0.0004374116 0.0007050375 -0.0022309459 + 0.0011894728 0.0022287384 0.0025040677 + -0.0000361360 0.0000161558 0.0004968055 + 0.0003626525 0.0002225163 0.0001043784 + 0.0000452956 0.0001760008 -0.0001363823 + 0.0000548909 0.0001196506 -0.0000853645 + 0.0001141255 0.0001125964 0.0000125368 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.134778e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0486450125 7.495e-05 N 4.174e-04 N 6.190e-04 N 1.377e-02 N 2.002e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8754 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5755e-01 4.1841e-01 3.5910e-01 ... 4.5259e-02 2.2988e-02 2.5831e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 8.6706e-03, Expected Delta-E: 6.1923e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.36e-03 <<< + >>> Purifying P... IDMP = 6.92e-06 <<< + >>> Purifying P... IDMP = 9.28e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026113131 -155.0485262706 26.0006068424 -14.9630149248 -155.0485262706 0.04 + 2 0.0007360047 -0.0000551841 26.0006074983 -14.9630725214 -155.0485814547 0.03 + 3 0.0001359147 -0.0000041937 26.0006083371 -14.9629633764 -155.0485856484 0.03 + 4 0.0000899403 -0.0000000781 26.0006083657 -14.9631351299 -155.0485857265 0.03 + 5 0.0000052047 -0.0000000670 26.0006085994 -14.9630285813 -155.0485857935 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485857935 a.u. +CENTER OF MASS: {-0.107152, -0.608354, -0.131236} ANGS +DIPOLE MOMENT: {-0.499331, 1.708899, -0.760573} (|D| = 1.936011) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0014268724 -0.0024468714 -0.0035429283 + -0.0003166861 -0.0006968654 0.0030978774 + 0.0004537539 0.0008882011 -0.0019798267 + 0.0010877667 0.0020151468 0.0021584487 + 0.0000047523 0.0000739696 0.0001445713 + 0.0001151503 0.0000219453 0.0001020592 + -0.0000320144 -0.0000692494 -0.0000338302 + 0.0000259506 0.0001372806 0.0000693783 + 0.0000881961 0.0000764440 -0.0000157454 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.902904e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0485857935 5.922e-05 N 2.338e-04 Y 3.805e-04 Y 8.671e-03 N 1.344e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9563 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5734e-01 4.2123e-01 3.5402e-01 ... 3.3359e-02 2.2597e-02 2.4713e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.3777e-03, Expected Delta-E: 4.1296e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.69e-03 <<< + >>> Purifying P... IDMP = 3.83e-06 <<< + >>> Purifying P... IDMP = 2.47e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015758928 -155.0485191329 26.0005963195 -14.9629471269 -155.0485191329 0.04 + 2 0.0004282659 -0.0000239253 26.0005972365 -14.9629808598 -155.0485430582 0.03 + 3 0.0000735416 -0.0000018380 26.0005979539 -14.9629232377 -155.0485448962 0.03 + 4 0.0000491149 -0.0000000245 26.0005980353 -14.9630194344 -155.0485449207 0.03 + 5 0.0000059384 -0.0000000038 26.0005980764 -14.9629561837 -155.0485449245 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485449245 a.u. +CENTER OF MASS: {-0.108267, -0.608680, -0.130802} ANGS +DIPOLE MOMENT: {-0.494865, 1.710782, -0.760373} (|D| = 1.936448) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0012670489 -0.0021041113 -0.0032394597 + -0.0002222798 -0.0007645609 0.0032733748 + 0.0004096494 0.0009971646 -0.0021063273 + 0.0011087400 0.0018812732 0.0020337188 + -0.0000069343 0.0000079401 -0.0000356789 + -0.0000342255 -0.0000614320 0.0000358399 + -0.0000323354 -0.0000536018 0.0000158009 + -0.0000122024 0.0000864177 0.0000609659 + 0.0000566373 0.0000109133 -0.0000382312 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.155916e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0485449245 4.087e-05 N 1.007e-04 Y 1.659e-04 Y 4.378e-03 N 6.774e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9897 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5749e-01 4.1932e-01 3.5637e-01 ... 2.5009e-02 1.8378e-02 2.4660e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.3536e-03, Expected Delta-E: 2.5073e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.90e-03 <<< + >>> Purifying P... IDMP = 4.84e-06 <<< + >>> Purifying P... IDMP = 3.64e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013254092 -155.0484973600 26.0005869667 -14.9628556538 -155.0484973600 0.04 + 2 0.0003171250 -0.0000220442 26.0005877133 -14.9628871805 -155.0485194042 0.03 + 3 0.0000463088 -0.0000016692 26.0005882950 -14.9628359485 -155.0485210733 0.03 + 4 0.0000402632 -0.0000000559 26.0005884420 -14.9629213147 -155.0485211292 0.03 + 5 0.0000062976 -0.0000000022 26.0005884827 -14.9628642358 -155.0485211314 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485211314 a.u. +CENTER OF MASS: {-0.109697, -0.609343, -0.129951} ANGS +DIPOLE MOMENT: {-0.489843, 1.713050, -0.761623} (|D| = 1.937668) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0012259514 -0.0018855078 -0.0031765511 + -0.0001778939 -0.0008120539 0.0035178042 + 0.0003993024 0.0010329599 -0.0022187076 + 0.0011588635 0.0018212078 0.0019937039 + -0.0000268859 -0.0000499618 -0.0001098880 + -0.0001095000 -0.0000943220 -0.0000168426 + -0.0000123627 -0.0000315447 0.0000224740 + -0.0000302782 0.0000189973 0.0000188829 + 0.0000247030 0.0000002314 -0.0000308771 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.021865e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0485211314 2.379e-05 N 1.470e-04 Y 2.177e-04 Y 2.354e-03 N 3.502e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9490 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5757e-01 4.1699e-01 3.6430e-01 ... 2.3782e-02 9.5000e-03 2.5849e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1276e-03, Expected Delta-E: 1.4330e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.59e-03 <<< + >>> Purifying P... IDMP = 9.17e-06 <<< + >>> Purifying P... IDMP = 1.49e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016147239 -155.0484663916 26.0005741755 -14.9627186472 -155.0484663916 0.04 + 2 0.0004047505 -0.0000384261 26.0005749706 -14.9627248960 -155.0485048177 0.03 + 3 0.0000528327 -0.0000028995 26.0005755589 -14.9626896855 -155.0485077171 0.03 + 4 0.0000356844 -0.0000000789 26.0005756926 -14.9627548837 -155.0485077960 0.03 + 5 0.0000094159 +0.0000000082 26.0005757205 -14.9627029376 -155.0485077878 0.03 + 6 0.0000027958 +0.0000001947 26.0005757645 -14.9627176713 -155.0485075931 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485075931 a.u. +CENTER OF MASS: {-0.111761, -0.610506, -0.128499} ANGS +DIPOLE MOMENT: {-0.482847, 1.715428, -0.765662} (|D| = 1.939606) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0012497780 -0.0018140871 -0.0032494751 + -0.0001541435 -0.0007793016 0.0037378631 + 0.0003921632 0.0009736380 -0.0023297431 + 0.0012099977 0.0018293320 0.0020102821 + -0.0000349331 -0.0000800480 -0.0001083059 + -0.0001142472 -0.0000932572 -0.0000447910 + -0.0000008851 0.0000049324 0.0000197964 + -0.0000337275 -0.0000268837 -0.0000168918 + -0.0000144431 -0.0000143187 -0.0000187366 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.262044e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0485075931 1.354e-05 N 1.836e-04 Y 3.408e-04 Y 1.128e-03 Y 1.612e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9447 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5754e-01 4.1719e-01 3.6255e-01 ... 2.3466e-02 5.7609e-03 2.8501e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.8383e-04, Expected Delta-E: 8.7026e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.06e-03 <<< + >>> Purifying P... IDMP = 5.86e-06 <<< + >>> Purifying P... IDMP = 6.58e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014259328 -155.0484699263 26.0005592506 -14.9626470104 -155.0484699263 0.04 + 2 0.0003660994 -0.0000275786 26.0005594649 -14.9626050045 -155.0484975049 0.03 + 3 0.0000448567 -0.0000020799 26.0005597726 -14.9626318688 -155.0484995848 0.03 + 4 0.0000230549 -0.0000000294 26.0005598143 -14.9625966984 -155.0484996142 0.03 + 5 0.0000091731 +0.0000001139 26.0005598797 -14.9626250094 -155.0484995003 0.03 + 6 0.0000021116 -0.0000001749 26.0005598472 -14.9626128418 -155.0484996752 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484996752 a.u. +CENTER OF MASS: {-0.113525, -0.611689, -0.127104} ANGS +DIPOLE MOMENT: {-0.476350, 1.716679, -0.771066} (|D| = 1.941246) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013409600 -0.0019956248 -0.0034137044 + -0.0001963343 -0.0006784777 0.0037728544 + 0.0004153387 0.0008855116 -0.0023323315 + 0.0012376230 0.0019302233 0.0020698621 + -0.0000118472 -0.0000570182 -0.0000411621 + -0.0000503884 -0.0000513450 -0.0000265629 + -0.0000009019 0.0000051584 0.0000054805 + -0.0000168483 -0.0000360046 -0.0000287516 + -0.0000356810 -0.0000024180 -0.0000056837 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.575568e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0484996752 7.918e-06 N 1.094e-04 Y 2.096e-04 Y 5.838e-04 Y 1.168e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9098 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5742e-01 4.1811e-01 3.5556e-01 ... 2.2862e-02 5.2701e-03 3.0967e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.5732e-04, Expected Delta-E: 5.8597e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.85e-04 <<< + >>> Purifying P... IDMP = 3.54e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003630741 -155.0484915877 26.0005535933 -14.9626306834 -155.0484915877 0.04 + 2 0.0000938485 -0.0000021116 26.0005534841 -14.9625977499 -155.0484936992 0.03 + 3 0.0000233558 -0.0000001540 26.0005534809 -14.9626264550 -155.0484938533 0.03 + 4 0.0000177221 +0.0000000112 26.0005535100 -14.9625881667 -155.0484938420 0.03 + 5 0.0000017467 -0.0000002290 26.0005534795 -14.9626095884 -155.0484940711 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484940711 a.u. +CENTER OF MASS: {-0.113928, -0.612100, -0.126678} ANGS +DIPOLE MOMENT: {-0.474023, 1.716470, -0.773801} (|D| = 1.941580) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013918871 -0.0021782364 -0.0034936821 + -0.0002408913 -0.0006503831 0.0036921783 + 0.0004329386 0.0008616452 -0.0022948590 + 0.0012356838 0.0020131015 0.0021087861 + 0.0000041183 -0.0000163312 0.0000058871 + -0.0000005839 -0.0000179321 -0.0000029435 + -0.0000082930 -0.0000010722 0.0000000003 + -0.0000044660 -0.0000129950 -0.0000141319 + -0.0000266198 0.0000022030 -0.0000012324 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.552573e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0484940711 5.604e-06 N 3.295e-05 Y 5.148e-05 Y 6.573e-04 Y 1.191e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9564 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5725e-01 4.1680e-01 3.5457e-01 ... 1.9493e-02 5.4792e-03 3.1908e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.1279e-04, Expected Delta-E: 3.6718e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.58e-04 <<< + >>> Purifying P... IDMP = 1.11e-07 <<< + >>> Purifying P... IDMP = 2.95e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001155332 -155.0484899573 26.0005514171 -14.9626392869 -155.0484899573 0.04 + 2 0.0000317033 -0.0000003461 26.0005513685 -14.9626091185 -155.0484903035 0.03 + 3 0.0000196180 -0.0000000351 26.0005513440 -14.9626434497 -155.0484903386 0.03 + 4 0.0000080465 +0.0000000475 26.0005512686 -14.9626137167 -155.0484902911 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484902911 a.u. +CENTER OF MASS: {-0.113929, -0.612172, -0.126537} ANGS +DIPOLE MOMENT: {-0.473044, 1.715960, -0.775070} (|D| = 1.941397) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0014026031 -0.0022504058 -0.0035082811 + -0.0002559947 -0.0006573968 0.0036409388 + 0.0004341958 0.0008734410 -0.0022667783 + 0.0012296395 0.0020436386 0.0021182065 + 0.0000076672 0.0000016841 0.0000154008 + 0.0000125728 -0.0000069119 0.0000048896 + -0.0000099339 -0.0000077488 -0.0000002702 + -0.0000028195 0.0000001379 -0.0000022501 + -0.0000127208 0.0000035624 -0.0000018580 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0484902911 3.780e-06 N 1.550e-05 Y 2.244e-05 Y 4.128e-04 Y 7.876e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0295 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5717e-01 4.1387e-01 3.5852e-01 ... 1.3761e-02 5.4547e-03 3.3039e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.4511e-04, Expected Delta-E: 2.2394e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.70e-04 <<< + >>> Purifying P... IDMP = 4.59e-08 <<< + >>> Purifying P... IDMP = 1.34e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0000851130 -155.0484880696 26.0005492994 -14.9626268811 -155.0484880696 0.04 + 2 0.0000244216 -0.0000001796 26.0005491992 -14.9626281233 -155.0484882492 0.03 + 3 0.0000047115 +0.0000002385 26.0005492226 -14.9626236853 -155.0484880107 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484880107 a.u. +CENTER OF MASS: {-0.113930, -0.612193, -0.126396} ANGS +DIPOLE MOMENT: {-0.472290, 1.715639, -0.776010} (|D| = 1.941305) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0014005968 -0.0022600199 -0.0035018234 + -0.0002555301 -0.0006775371 0.0036276485 + 0.0004252720 0.0008845672 -0.0022611586 + 0.0012282323 0.0020499718 0.0021170452 + 0.0000047957 0.0000052134 0.0000115014 + 0.0000126006 -0.0000071754 0.0000027082 + -0.0000086205 -0.0000063180 0.0000019416 + -0.0000024658 0.0000080630 0.0000011148 + -0.0000036836 0.0000032347 0.0000010212 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0484880107 2.280e-06 N 1.364e-05 Y 2.487e-05 Y 2.451e-04 Y 4.375e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0183 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5788e-01 4.1900e-01 3.5589e-01 ... 9.1595e-03 5.5525e-03 3.5131e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.7526e-04, Expected Delta-E: 1.3581e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.36e-04 <<< + >>> Purifying P... IDMP = 3.19e-08 <<< + >>> Purifying P... IDMP = 7.33e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0000899748 -155.0484865286 26.0005478832 -14.9626328917 -155.0484865286 0.04 + 2 0.0000269639 -0.0000001102 26.0005477732 -14.9626201611 -155.0484866389 0.03 + 3 0.0000113686 +0.0000000572 26.0005477750 -14.9626382301 -155.0484865817 0.03 + 4 0.0000052515 +0.0000001280 26.0005477372 -14.9626215377 -155.0484864537 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484864537 a.u. +CENTER OF MASS: {-0.113875, -0.612165, -0.126279} ANGS +DIPOLE MOMENT: {-0.471911, 1.715302, -0.776716} (|D| = 1.941198) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013959704 -0.0022499846 -0.0034954246 + -0.0002537856 -0.0006860710 0.0036433477 + 0.0004226008 0.0008935647 -0.0022641298 + 0.0012288996 0.0020468447 0.0021128388 + 0.0000013687 0.0000019816 0.0000066673 + 0.0000085822 -0.0000094599 -0.0000008142 + -0.0000061286 -0.0000038010 0.0000010084 + -0.0000045323 0.0000066938 0.0000001370 + -0.0000010335 0.0000002372 -0.0000036319 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0484864537 1.557e-06 N 7.030e-06 Y 1.178e-05 Y 1.753e-04 Y 3.284e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1465 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5895e-01 4.1891e-01 3.5492e-01 ... 8.0352e-03 4.4162e-03 2.7518e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.1504e-04, Expected Delta-E: 8.1587e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.75e-04 <<< + >>> Purifying P... IDMP = 1.22e-07 <<< + >>> Purifying P... IDMP = 3.66e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001674703 -155.0484849452 26.0005431533 -14.9626308175 -155.0484849452 0.04 + 2 0.0000499945 -0.0000007236 26.0005432145 -14.9626098567 -155.0484856687 0.03 + 3 0.0000212554 -0.0000000654 26.0005432413 -14.9626379085 -155.0484857342 0.03 + 4 0.0000117407 -0.0000000571 26.0005432746 -14.9626082456 -155.0484857913 0.03 + 5 0.0000020658 -0.0000002482 26.0005432450 -14.9626214220 -155.0484860395 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484860395 a.u. +CENTER OF MASS: {-0.113900, -0.612196, -0.125898} ANGS +DIPOLE MOMENT: {-0.470731, 1.714676, -0.778742} (|D| = 1.941171) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013914340 -0.0022339664 -0.0034860733 + -0.0002515278 -0.0006927001 0.0036517751 + 0.0004137456 0.0008956389 -0.0022661458 + 0.0012289936 0.0020433333 0.0021060868 + -0.0000018411 -0.0000009421 -0.0000003933 + 0.0000041021 -0.0000143011 -0.0000056871 + -0.0000035371 -0.0000014630 0.0000029120 + -0.0000059226 0.0000048883 -0.0000008200 + 0.0000074194 -0.0000004875 -0.0000016512 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0484860395 4.142e-07 Y 9.121e-06 Y 1.733e-05 Y 2.150e-04 Y 4.758e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0484860395 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 4/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 1.396263 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.319e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398362e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0484860395 - - 9.121e-06 Y 1.733e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7229e-02, Expected Delta-E: 5.0217e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.36e-03 <<< + >>> Purifying P... IDMP = 7.84e-05 <<< + >>> Purifying P... IDMP = 1.24e-08 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0036386399 -155.0478406474 26.0005152805 -14.9630220427 -155.0478406474 0.04 + 2 0.0011142279 -0.0002106418 26.0005147892 -14.9624582738 -155.0480512892 0.03 + 3 0.0003035213 -0.0000150126 26.0005138807 -14.9632532356 -155.0480663017 0.03 + 4 0.0002353927 -0.0000006566 26.0005142350 -14.9625045951 -155.0480669583 0.03 + 5 0.0000332441 -0.0000002114 26.0005140490 -14.9627931431 -155.0480671697 0.03 + 6 0.0000103922 +0.0000000201 26.0005139829 -14.9627930060 -155.0480671496 0.03 + 7 0.0000024390 -0.0000001137 26.0005139773 -14.9627842378 -155.0480672633 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0480672633 a.u. +CENTER OF MASS: {-0.114106, -0.613908, -0.128382} ANGS +DIPOLE MOMENT: {-0.469362, 1.736068, -0.754266} (|D| = 1.950167) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021276281 -0.0034008303 -0.0059033425 + -0.0005607587 -0.0014107731 0.0077824680 + 0.0004142290 0.0018303628 -0.0039700220 + 0.0021660427 0.0027542831 0.0029576935 + 0.0000818164 -0.0004035147 0.0003888022 + -0.0000499330 0.0004512093 -0.0004737494 + 0.0005150995 0.0008866934 0.0002121509 + -0.0004359063 -0.0005685035 -0.0007648241 + -0.0000029585 -0.0001389240 -0.0002291771 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.482278e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0480672633 4.192e-04 N 9.203e-04 N 1.795e-03 N 1.736e-02 N 2.981e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8348 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5550e-01 4.1851e-01 3.4764e-01 ... 4.9983e-02 2.3006e-02 8.1347e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4531e-02, Expected Delta-E: 2.7364e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.58e-03 <<< + >>> Purifying P... IDMP = 1.87e-05 <<< + >>> Purifying P... IDMP = 7.71e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0032847340 -155.0476915633 26.0005332805 -14.9626177040 -155.0476915633 0.04 + 2 0.0009682396 -0.0001185465 26.0005306370 -14.9626582683 -155.0478101098 0.03 + 3 0.0001765533 -0.0000090643 26.0005298752 -14.9627004737 -155.0478191741 0.03 + 4 0.0001016979 -0.0000002628 26.0005297183 -14.9627076048 -155.0478194369 0.03 + 5 0.0000275412 -0.0000000594 26.0005297586 -14.9626650889 -155.0478194964 0.03 + 6 0.0000055580 +0.0000001309 26.0005297079 -14.9627039315 -155.0478193654 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0478193654 a.u. +CENTER OF MASS: {-0.113707, -0.614967, -0.130835} ANGS +DIPOLE MOMENT: {-0.471330, 1.745177, -0.744651} (|D| = 1.955070) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0027477697 -0.0041433682 -0.0063289632 + -0.0008147666 -0.0014292816 0.0072195509 + 0.0006714281 0.0013221674 -0.0039150398 + 0.0022549022 0.0034232189 0.0033195502 + 0.0000108790 -0.0002087986 0.0006547740 + 0.0003402820 0.0004969615 -0.0002748108 + 0.0003570445 0.0007159551 -0.0001005188 + -0.0001935945 -0.0002968953 -0.0006334919 + 0.0001215947 0.0001200437 0.0000589533 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.138398e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0478193654 2.479e-04 N 6.614e-04 N 1.022e-03 N 1.453e-02 N 2.536e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9059 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5763e-01 4.1882e-01 3.5411e-01 ... 4.9970e-02 2.3042e-02 3.2107e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.3463e-02, Expected Delta-E: 1.4256e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.03e-03 <<< + >>> Purifying P... IDMP = 1.26e-05 <<< + >>> Purifying P... IDMP = 3.00e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0030730553 -155.0475840486 26.0005760912 -14.9624875349 -155.0475840486 0.04 + 2 0.0008853185 -0.0000957458 26.0005739115 -14.9625979193 -155.0476797944 0.03 + 3 0.0002256931 -0.0000074029 26.0005735024 -14.9624203333 -155.0476871973 0.03 + 4 0.0001295526 -0.0000002361 26.0005733203 -14.9626745619 -155.0476874334 0.03 + 5 0.0000102094 -0.0000000903 26.0005734030 -14.9625259802 -155.0476875237 0.03 + 6 0.0000041920 -0.0000002005 26.0005733488 -14.9625511264 -155.0476877242 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0476877242 a.u. +CENTER OF MASS: {-0.113203, -0.614366, -0.132809} ANGS +DIPOLE MOMENT: {-0.473069, 1.743955, -0.741332} (|D| = 1.953137) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0027188754 -0.0044225819 -0.0054422539 + -0.0005861966 -0.0010020533 0.0052509462 + 0.0006632387 0.0010670217 -0.0031710488 + 0.0019583393 0.0035599259 0.0030831630 + 0.0000501802 0.0001045691 0.0004900262 + 0.0004191395 0.0002923487 0.0000268351 + 0.0000852073 0.0002057000 -0.0001433025 + 0.0000251994 0.0001111690 -0.0001384188 + 0.0001037676 0.0000838991 0.0000440552 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.115671e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0476877242 1.316e-04 N 4.796e-04 N 8.003e-04 N 1.346e-02 N 1.990e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9234 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5753e-01 4.1854e-01 3.5961e-01 ... 4.9603e-02 2.2901e-02 2.3877e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 9.3923e-03, Expected Delta-E: 9.3002e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.30e-03 <<< + >>> Purifying P... IDMP = 6.94e-06 <<< + >>> Purifying P... IDMP = 1.13e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0021066919 -155.0475447746 26.0006023356 -14.9625449149 -155.0475447746 0.04 + 2 0.0006128464 -0.0000494998 26.0006014394 -14.9626172683 -155.0475942744 0.03 + 3 0.0001520941 -0.0000038390 26.0006014042 -14.9625079774 -155.0475981134 0.03 + 4 0.0000891280 -0.0000000960 26.0006013293 -14.9626801439 -155.0475982094 0.03 + 5 0.0000062303 -0.0000000531 26.0006014800 -14.9625751816 -155.0475982625 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475982625 a.u. +CENTER OF MASS: {-0.112915, -0.613362, -0.133767} ANGS +DIPOLE MOMENT: {-0.474028, 1.743681, -0.736976} (|D| = 1.951476) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0023160499 -0.0039444269 -0.0046306857 + -0.0004394957 -0.0009281575 0.0045171238 + 0.0006514885 0.0012345571 -0.0028736639 + 0.0018248304 0.0032880886 0.0027454002 + 0.0000271843 0.0001614813 0.0001752983 + 0.0001888117 0.0000980771 0.0000718151 + -0.0000136053 -0.0000618692 -0.0000548095 + 0.0000115133 0.0001129198 0.0000367189 + 0.0000653270 0.0000393275 0.0000128007 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.895008e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0475982625 8.946e-05 N 3.164e-04 N 6.049e-04 N 9.392e-03 N 1.469e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9619 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5728e-01 4.2016e-01 3.5384e-01 ... 4.5357e-02 2.2395e-02 1.9424e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.8297e-03, Expected Delta-E: 6.0881e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.29e-03 <<< + >>> Purifying P... IDMP = 2.51e-06 <<< + >>> Purifying P... IDMP = 1.32e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010233770 -155.0475225289 26.0006105534 -14.9625438145 -155.0475225289 0.04 + 2 0.0003031286 -0.0000140989 26.0006104704 -14.9625617101 -155.0475366278 0.03 + 3 0.0000548742 -0.0000010614 26.0006105052 -14.9625539865 -155.0475376892 0.03 + 4 0.0000278172 -0.0000000020 26.0006104270 -14.9625826589 -155.0475376912 0.03 + 5 0.0000058901 -0.0000001698 26.0006105225 -14.9625575505 -155.0475378610 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475378610 a.u. +CENTER OF MASS: {-0.112757, -0.612866, -0.134132} ANGS +DIPOLE MOMENT: {-0.475278, 1.745436, -0.732417} (|D| = 1.951633) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020735039 -0.0034888436 -0.0043946487 + -0.0003810059 -0.0009818964 0.0047189943 + 0.0006078856 0.0013329954 -0.0030000654 + 0.0018102004 0.0030869112 0.0026272297 + 0.0000066047 0.0000500983 0.0000171414 + 0.0000323969 -0.0000052804 0.0000281972 + -0.0000152607 -0.0000329664 -0.0000026550 + -0.0000211481 0.0000522195 0.0000233575 + 0.0000338243 -0.0000132388 -0.0000175493 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.153173e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0475378610 6.040e-05 N 9.344e-05 Y 1.746e-04 Y 4.830e-03 N 7.558e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9921 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5733e-01 4.1978e-01 3.5262e-01 ... 4.3481e-02 2.1114e-02 1.7403e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2243e-03, Expected Delta-E: 3.8268e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.34e-04 <<< + >>> Purifying P... IDMP = 6.23e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005260191 -155.0474969378 26.0006113571 -14.9625443752 -155.0474969378 0.04 + 2 0.0001317299 -0.0000032894 26.0006113733 -14.9625419640 -155.0475002272 0.03 + 3 0.0000196763 -0.0000002405 26.0006113101 -14.9625650848 -155.0475004677 0.03 + 4 0.0000109959 +0.0000001703 26.0006113416 -14.9625388421 -155.0475002974 0.03 + 5 0.0000022931 -0.0000001349 26.0006112882 -14.9625564562 -155.0475004323 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475004323 a.u. +CENTER OF MASS: {-0.112594, -0.612765, -0.134239} ANGS +DIPOLE MOMENT: {-0.476900, 1.747037, -0.729735} (|D| = 1.952456) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020577054 -0.0033535000 -0.0044182799 + -0.0003974120 -0.0010211911 0.0049102790 + 0.0006248406 0.0013530775 -0.0030789865 + 0.0018364222 0.0030521139 0.0026164740 + 0.0000020696 -0.0000007083 -0.0000058697 + -0.0000090560 -0.0000317860 0.0000051631 + 0.0000034535 -0.0000092862 -0.0000029152 + -0.0000242199 0.0000109984 -0.0000125903 + 0.0000216064 0.0000002878 -0.0000132723 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.005630e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0475004323 3.743e-05 N 2.606e-05 Y 3.879e-05 Y 2.224e-03 N 3.349e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9781 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5735e-01 4.1915e-01 3.5452e-01 ... 4.0387e-02 1.7769e-02 1.6068e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2101e-03, Expected Delta-E: 2.3398e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.96e-04 <<< + >>> Purifying P... IDMP = 2.50e-07 <<< + >>> Purifying P... IDMP = 1.14e-13 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003190008 -155.0474756641 26.0006093380 -14.9625439966 -155.0474756641 0.04 + 2 0.0000641795 -0.0000012381 26.0006092889 -14.9625132271 -155.0474769022 0.03 + 3 0.0000246498 -0.0000000681 26.0006091829 -14.9625654678 -155.0474769704 0.03 + 4 0.0000164550 -0.0000000118 26.0006092882 -14.9625164558 -155.0474769821 0.03 + 5 0.0000016903 -0.0000002449 26.0006091930 -14.9625350596 -155.0474772271 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474772271 a.u. +CENTER OF MASS: {-0.112399, -0.612751, -0.134236} ANGS +DIPOLE MOMENT: {-0.478657, 1.747823, -0.728322} (|D| = 1.953062) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020713788 -0.0033334851 -0.0044587923 + -0.0004154238 -0.0010148785 0.0050010427 + 0.0006421674 0.0013346812 -0.0031286428 + 0.0018531996 0.0030614845 0.0026255155 + 0.0000016099 -0.0000166117 -0.0000005082 + -0.0000077018 -0.0000400172 0.0000010911 + 0.0000060682 0.0000079104 -0.0000024652 + -0.0000193105 0.0000028307 -0.0000233492 + 0.0000107718 -0.0000019138 -0.0000138901 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.251881e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0474772271 2.321e-05 N 3.296e-05 Y 5.640e-05 Y 1.210e-03 N 1.730e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9918 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5755e-01 4.2666e-01 3.5479e-01 ... 3.5242e-02 1.1802e-02 1.6007e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.7527e-04, Expected Delta-E: 1.4186e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.91e-04 <<< + >>> Purifying P... IDMP = 2.20e-07 <<< + >>> Purifying P... IDMP = 8.12e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0002366275 -155.0474615042 26.0006029572 -14.9625438782 -155.0474615042 0.04 + 2 0.0000533729 -0.0000010428 26.0006028628 -14.9625181897 -155.0474625470 0.03 + 3 0.0000253168 -0.0000000782 26.0006028859 -14.9625642628 -155.0474626251 0.03 + 4 0.0000129232 +0.0000001352 26.0006029010 -14.9625213453 -155.0474624899 0.03 + 5 0.0000024298 -0.0000002361 26.0006029352 -14.9625369332 -155.0474627261 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474627261 a.u. +CENTER OF MASS: {-0.112145, -0.612756, -0.134091} ANGS +DIPOLE MOMENT: {-0.480790, 1.748102, -0.727608} (|D| = 1.953570) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020884878 -0.0033477386 -0.0044912532 + -0.0004303727 -0.0010032799 0.0050227327 + 0.0006672210 0.0013223872 -0.0031417315 + 0.0018589970 0.0030777928 0.0026338439 + 0.0000014849 -0.0000185269 0.0000070661 + -0.0000009689 -0.0000405046 0.0000018303 + 0.0000031732 0.0000087170 -0.0000062285 + -0.0000130437 -0.0000039252 -0.0000227717 + 0.0000019949 0.0000050813 -0.0000034917 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.578402e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0474627261 1.450e-05 N 3.260e-05 Y 5.947e-05 Y 7.753e-04 Y 9.727e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0222 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5750e-01 4.2585e-01 3.5369e-01 ... 3.1562e-02 6.5582e-03 1.8586e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.9021e-04, Expected Delta-E: 8.5880e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.61e-04 <<< + >>> Purifying P... IDMP = 2.86e-07 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002865252 -155.0474534570 26.0005936123 -14.9625571237 -155.0474534570 0.04 + 2 0.0000784989 -0.0000014709 26.0005937183 -14.9625173962 -155.0474549279 0.03 + 3 0.0000314929 -0.0000000595 26.0005935769 -14.9625740168 -155.0474549874 0.03 + 4 0.0000142905 -0.0000000284 26.0005936770 -14.9625226273 -155.0474550159 0.03 + 5 0.0000011317 -0.0000001691 26.0005936293 -14.9625396096 -155.0474551850 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474551850 a.u. +CENTER OF MASS: {-0.111853, -0.612781, -0.133829} ANGS +DIPOLE MOMENT: {-0.483020, 1.747941, -0.727500} (|D| = 1.953935) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020922207 -0.0033849564 -0.0045006657 + -0.0004449936 -0.0009934419 0.0050033580 + 0.0006916389 0.0013159064 -0.0031407574 + 0.0018559783 0.0030973231 0.0026380699 + 0.0000007476 -0.0000094701 0.0000105793 + 0.0000084242 -0.0000361312 0.0000017586 + -0.0000055254 0.0000081524 -0.0000011443 + -0.0000066361 0.0000008620 -0.0000140224 + -0.0000074129 0.0000017569 0.0000028227 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.561145e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0474551850 7.541e-06 N 2.114e-05 Y 2.943e-05 Y 5.902e-04 Y 9.731e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8781 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5749e-01 4.2402e-01 3.5368e-01 ... 2.9104e-02 4.9480e-03 2.1616e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.1919e-04, Expected Delta-E: 5.2468e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.92e-04 <<< + >>> Purifying P... IDMP = 6.14e-08 <<< + >>> Purifying P... IDMP = 2.42e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001535576 -155.0474488443 26.0005902894 -14.9625653724 -155.0474488443 0.04 + 2 0.0000427447 -0.0000003852 26.0005902408 -14.9625425189 -155.0474492295 0.03 + 3 0.0000141224 -0.0000000339 26.0005902504 -14.9625705693 -155.0474492634 0.03 + 4 0.0000077356 -0.0000000289 26.0005902633 -14.9625443501 -155.0474492923 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474492923 a.u. +CENTER OF MASS: {-0.111762, -0.612804, -0.133706} ANGS +DIPOLE MOMENT: {-0.483465, 1.747750, -0.727620} (|D| = 1.953919) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020852263 -0.0034150459 -0.0044918595 + -0.0004500622 -0.0009957649 0.0049765894 + 0.0007009604 0.0013313924 -0.0031259891 + 0.0018501528 0.0031085083 0.0026364129 + 0.0000008668 -0.0000021757 0.0000064002 + 0.0000094497 -0.0000311354 -0.0000007522 + -0.0000103725 0.0000015575 0.0000022543 + -0.0000074536 0.0000029262 -0.0000067961 + -0.0000083147 -0.0000002566 0.0000037425 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0474492923 5.893e-06 N 9.208e-06 Y 1.613e-05 Y 3.192e-04 Y 4.226e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1231 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5749e-01 4.1727e-01 3.5370e-01 ... 2.3040e-02 5.4562e-03 2.3718e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9890e-04, Expected Delta-E: 3.1867e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.06e-04 <<< + >>> Purifying P... IDMP = 1.56e-08 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0000538615 -155.0474459696 26.0005912993 -14.9625534451 -155.0474459696 0.04 + 2 0.0000136913 -0.0000000969 26.0005912972 -14.9625659677 -155.0474460665 0.03 + 3 0.0000141849 -0.0000000679 26.0005912309 -14.9625446866 -155.0474461343 0.03 + 4 0.0000021425 +0.0000003885 26.0005912210 -14.9625603419 -155.0474457458 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474457458 a.u. +CENTER OF MASS: {-0.111807, -0.612824, -0.133718} ANGS +DIPOLE MOMENT: {-0.482897, 1.747863, -0.727659} (|D| = 1.953895) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020830673 -0.0034247343 -0.0044826119 + -0.0004484740 -0.0010146989 0.0049622658 + 0.0006955183 0.0013444392 -0.0031221048 + 0.0018491462 0.0031123196 0.0026355213 + 0.0000001593 0.0000023083 0.0000034323 + 0.0000091404 -0.0000283900 -0.0000018644 + -0.0000104558 0.0000015571 0.0000040250 + -0.0000082822 0.0000080207 -0.0000051826 + -0.0000036835 -0.0000008165 0.0000065136 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0474457458 3.546e-06 N 6.153e-06 Y 1.017e-05 Y 1.989e-04 Y 3.076e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1129 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6174e-01 4.4432e-01 3.5367e-01 ... 1.1843e-02 6.1815e-03 1.5079e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.4459e-04, Expected Delta-E: 1.9229e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.02e-04 <<< + >>> Purifying P... IDMP = 5.92e-08 <<< + >>> Purifying P... IDMP = 1.89e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001397989 -155.0474435624 26.0005913411 -14.9625761038 -155.0474435624 0.04 + 2 0.0000390130 -0.0000002849 26.0005913444 -14.9625526424 -155.0474438473 0.03 + 3 0.0000099451 +0.0000000079 26.0005911973 -14.9625766171 -155.0474438394 0.03 + 4 0.0000078136 -0.0000000978 26.0005912364 -14.9625530286 -155.0474439372 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474439372 a.u. +CENTER OF MASS: {-0.111892, -0.612862, -0.133682} ANGS +DIPOLE MOMENT: {-0.481794, 1.747917, -0.727824} (|D| = 1.953731) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020789028 -0.0034263510 -0.0044723616 + -0.0004538815 -0.0010270463 0.0049581730 + 0.0006949862 0.0013549662 -0.0031128422 + 0.0018476042 0.0031135181 0.0026318537 + -0.0000017511 0.0000042672 -0.0000018798 + 0.0000096382 -0.0000261302 -0.0000036723 + -0.0000095165 0.0000013859 0.0000044706 + -0.0000088314 0.0000096431 -0.0000032210 + 0.0000006486 -0.0000042479 -0.0000005203 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0474439372 1.809e-06 N 1.082e-05 Y 1.453e-05 Y 1.446e-04 Y 2.207e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9406 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6243e-01 4.4589e-01 3.5364e-01 ... 8.3876e-03 4.7844e-03 2.2583e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.6368e-05, Expected Delta-E: 1.1663e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.39e-04 <<< + >>> Purifying P... IDMP = 2.69e-08 <<< + >>> Purifying P... IDMP = 3.33e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0000770467 -155.0474425680 26.0005923151 -14.9625568203 -155.0474425680 0.04 + 2 0.0000204702 -0.0000000996 26.0005921893 -14.9625721638 -155.0474426676 0.03 + 3 0.0000163454 -0.0000000225 26.0005922336 -14.9625482072 -155.0474426901 0.03 + 4 0.0000032799 -0.0000000617 26.0005921940 -14.9625674156 -155.0474427518 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474427518 a.u. +CENTER OF MASS: {-0.111996, -0.612883, -0.133728} ANGS +DIPOLE MOMENT: {-0.480857, 1.748291, -0.727657} (|D| = 1.953773) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020798312 -0.0034194802 -0.0044746466 + -0.0004527676 -0.0010351787 0.0049602397 + 0.0006876387 0.0013572840 -0.0031157252 + 0.0018481143 0.0031113462 0.0026335158 + -0.0000008204 0.0000024803 -0.0000021288 + 0.0000086840 -0.0000281488 -0.0000048818 + -0.0000075817 0.0000026044 0.0000037312 + -0.0000092367 0.0000106559 -0.0000035229 + 0.0000058035 -0.0000015597 0.0000034171 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0474427518 1.185e-06 N 1.142e-05 Y 2.144e-05 Y 9.637e-05 Y 1.637e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0164 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6947e-01 4.3851e-01 3.5377e-01 ... 8.5721e-03 2.9388e-03 1.7702e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.2671e-05, Expected Delta-E: 7.0097e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.71e-04 <<< + >>> Purifying P... IDMP = 1.02e-07 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0002183208 -155.0474413226 26.0005938465 -14.9625694382 -155.0474413226 0.04 + 2 0.0000508167 -0.0000006875 26.0005938215 -14.9625468777 -155.0474420101 0.03 + 3 0.0000102310 -0.0000000213 26.0005937236 -14.9625678543 -155.0474420314 0.03 + 4 0.0000071072 -0.0000000388 26.0005937797 -14.9625459898 -155.0474420702 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474420702 a.u. +CENTER OF MASS: {-0.112205, -0.612929, -0.133836} ANGS +DIPOLE MOMENT: {-0.479054, 1.748945, -0.727077} (|D| = 1.953699) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020833955 -0.0034060235 -0.0044852025 + -0.0004589399 -0.0010231799 0.0049785841 + 0.0006832757 0.0013480844 -0.0031190915 + 0.0018509491 0.0031083015 0.0026363241 + 0.0000001334 -0.0000025965 -0.0000005806 + 0.0000097661 -0.0000320632 -0.0000043550 + -0.0000040831 0.0000023912 0.0000047997 + -0.0000081259 0.0000079966 -0.0000062862 + 0.0000104245 -0.0000029040 -0.0000041942 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0474420702 6.816e-07 Y 8.105e-06 Y 1.253e-05 Y 7.267e-05 Y 1.342e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0474420702 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 5/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 1.535890 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.325e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397546e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0474420702 - - 8.105e-06 Y 1.253e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7223e-02, Expected Delta-E: 6.3761e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.90e-03 <<< + >>> Purifying P... IDMP = 8.54e-05 <<< + >>> Purifying P... IDMP = 1.29e-08 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0037084025 -155.0466621990 26.0006975304 -14.9630311839 -155.0466621990 0.04 + 2 0.0009718316 -0.0002125284 26.0006955197 -14.9623820161 -155.0468747274 0.03 + 3 0.0003406964 -0.0000152569 26.0006935318 -14.9632589044 -155.0468899843 0.03 + 4 0.0002357684 -0.0000007161 26.0006936895 -14.9624637515 -155.0468907004 0.03 + 5 0.0000311218 -0.0000002608 26.0006934485 -14.9627464137 -155.0468909612 0.03 + 6 0.0000099643 +0.0000000426 26.0006932758 -14.9627511668 -155.0468909186 0.03 + 7 0.0000025108 +0.0000001910 26.0006932580 -14.9627414609 -155.0468907276 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0468907276 a.u. +CENTER OF MASS: {-0.112350, -0.614648, -0.136200} ANGS +DIPOLE MOMENT: {-0.478965, 1.769594, -0.702558} (|D| = 1.963278) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0027706121 -0.0049054944 -0.0067424791 + -0.0009162252 -0.0017338988 0.0089306818 + 0.0007048008 0.0023012884 -0.0047100204 + 0.0027627817 0.0039826542 0.0033792320 + 0.0001223293 -0.0003644131 0.0005097972 + 0.0000167053 0.0004635157 -0.0005532259 + 0.0005102150 0.0009162218 0.0002512091 + -0.0004316821 -0.0005263125 -0.0008308983 + 0.0000016804 -0.0001335580 -0.0002342985 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.472827e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0468907276 5.520e-04 N 9.161e-04 N 1.738e-03 N 1.727e-02 N 2.956e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8658 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5573e-01 4.1965e-01 3.4797e-01 ... 4.9975e-02 2.3008e-02 7.4856e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4644e-02, Expected Delta-E: 3.4739e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.49e-03 <<< + >>> Purifying P... IDMP = 1.90e-05 <<< + >>> Purifying P... IDMP = 7.03e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0028795935 -155.0464428937 26.0007643526 -14.9625745118 -155.0464428937 0.04 + 2 0.0008441044 -0.0001233681 26.0007609435 -14.9625777702 -155.0465662618 0.03 + 3 0.0001646830 -0.0000095820 26.0007595033 -14.9626638385 -155.0465758438 0.03 + 4 0.0000947677 -0.0000003106 26.0007592534 -14.9626158442 -155.0465761544 0.03 + 5 0.0000245597 -0.0000000356 26.0007591780 -14.9626101862 -155.0465761900 0.03 + 6 0.0000064370 +0.0000004259 26.0007591424 -14.9626436498 -155.0465757640 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0465757640 a.u. +CENTER OF MASS: {-0.111655, -0.615358, -0.138685} ANGS +DIPOLE MOMENT: {-0.482566, 1.777793, -0.692292} (|D| = 1.967915) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0034407826 -0.0057046093 -0.0070350867 + -0.0011482089 -0.0017622019 0.0084029762 + 0.0009748899 0.0018083769 -0.0046383247 + 0.0028691273 0.0046447311 0.0035831001 + 0.0000689863 -0.0001378284 0.0008331272 + 0.0004163355 0.0005940131 -0.0004057944 + 0.0003919229 0.0007714349 -0.0000424396 + -0.0002385890 -0.0003161544 -0.0007541949 + 0.0001063204 0.0001022410 0.0000566351 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.132541e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0465757640 3.150e-04 N 7.529e-04 N 1.071e-03 N 1.464e-02 N 2.474e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9067 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5987e-01 4.2026e-01 3.6278e-01 ... 4.9928e-02 2.3018e-02 1.6776e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.5537e-02, Expected Delta-E: 1.6069e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.73e-03 <<< + >>> Purifying P... IDMP = 1.94e-05 <<< + >>> Purifying P... IDMP = 6.67e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0030487152 -155.0462924424 26.0007654139 -14.9622898565 -155.0462924424 0.04 + 2 0.0008966839 -0.0001299133 26.0007625884 -14.9625368821 -155.0464223556 0.03 + 3 0.0002916502 -0.0000101823 26.0007620644 -14.9622418292 -155.0464325380 0.03 + 4 0.0001562949 -0.0000003871 26.0007618400 -14.9626127033 -155.0464329251 0.03 + 5 0.0000138520 -0.0000001409 26.0007619067 -14.9624250660 -155.0464330660 0.03 + 6 0.0000036667 +0.0000000020 26.0007617387 -14.9624496601 -155.0464330639 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464330639 a.u. +CENTER OF MASS: {-0.110441, -0.614057, -0.141064} ANGS +DIPOLE MOMENT: {-0.487027, 1.774490, -0.689301} (|D| = 1.964980) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0035156953 -0.0057708259 -0.0058099749 + -0.0008247871 -0.0012203409 0.0057822389 + 0.0009939772 0.0012274542 -0.0036335662 + 0.0024470436 0.0046333688 0.0031885130 + 0.0000710525 0.0002627751 0.0006866523 + 0.0006274580 0.0004336138 0.0000046425 + 0.0000191611 0.0001251106 -0.0002336893 + 0.0000740221 0.0001386231 -0.0001486172 + 0.0001077677 0.0001702275 0.0001638000 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.115733e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0464330639 1.427e-04 N 7.104e-04 N 1.216e-03 N 1.554e-02 N 2.331e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8880 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6075e-01 4.2027e-01 3.8096e-01 ... 4.7889e-02 2.2959e-02 1.0633e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.1822e-02, Expected Delta-E: 9.8343e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.07e-03 <<< + >>> Purifying P... IDMP = 1.22e-05 <<< + >>> Purifying P... IDMP = 2.73e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0023579709 -155.0462555302 26.0007112308 -14.9623805956 -155.0462555302 0.04 + 2 0.0006988208 -0.0000795509 26.0007107220 -14.9625069728 -155.0463350811 0.03 + 3 0.0001771430 -0.0000062609 26.0007108987 -14.9623540368 -155.0463413420 0.03 + 4 0.0001136949 -0.0000002404 26.0007109543 -14.9625895751 -155.0463415824 0.03 + 5 0.0000083299 -0.0000000323 26.0007110148 -14.9624491495 -155.0463416147 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463416147 a.u. +CENTER OF MASS: {-0.109403, -0.612151, -0.142132} ANGS +DIPOLE MOMENT: {-0.490190, 1.770639, -0.686807} (|D| = 1.961416) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0029561349 -0.0049619119 -0.0046570262 + -0.0005575852 -0.0010218320 0.0045442311 + 0.0009078110 0.0012937442 -0.0030859871 + 0.0021486059 0.0040915192 0.0026836757 + 0.0000326135 0.0003107491 0.0003050309 + 0.0004000999 0.0002106691 0.0001292504 + -0.0001375471 -0.0002150867 -0.0001495291 + 0.0001146711 0.0001750593 0.0001440558 + 0.0000474677 0.0001170887 0.0000862953 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.900189e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0463416147 9.145e-05 N 5.701e-04 N 1.001e-03 N 1.182e-02 N 1.868e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9299 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5913e-01 4.2050e-01 3.6657e-01 ... 3.9811e-02 2.2933e-02 7.2359e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.6142e-03, Expected Delta-E: 6.3428e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.86e-03 <<< + >>> Purifying P... IDMP = 4.26e-06 <<< + >>> Purifying P... IDMP = 3.41e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014195826 -155.0462493941 26.0006581745 -14.9624475154 -155.0462493941 0.04 + 2 0.0004337154 -0.0000287719 26.0006585008 -14.9624580186 -155.0462781660 0.03 + 3 0.0000630473 -0.0000022615 26.0006587777 -14.9624783298 -155.0462804274 0.03 + 4 0.0000171158 -0.0000000778 26.0006588923 -14.9624573550 -155.0462805053 0.03 + 5 0.0000074134 -0.0000000182 26.0006588365 -14.9624794406 -155.0462805234 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462805234 a.u. +CENTER OF MASS: {-0.108614, -0.610940, -0.142067} ANGS +DIPOLE MOMENT: {-0.493303, 1.768996, -0.685268} (|D| = 1.960176) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0024163390 -0.0041171139 -0.0041697545 + -0.0004748103 -0.0010770676 0.0046046743 + 0.0007996595 0.0014705448 -0.0031214911 + 0.0020238426 0.0036249027 0.0024190647 + 0.0000055922 0.0001187743 0.0000495310 + 0.0001252456 0.0000473794 0.0000815952 + -0.0001222116 -0.0001847894 -0.0000186937 + 0.0000610931 0.0000797251 0.0001644011 + -0.0000020679 0.0000376464 -0.0000093267 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.159881e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0462805234 6.109e-05 N 2.253e-04 Y 3.816e-04 Y 6.614e-03 N 1.070e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9632 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5848e-01 4.2067e-01 3.5612e-01 ... 2.9743e-02 2.2989e-02 5.3356e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.0858e-03, Expected Delta-E: 3.9683e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.01e-04 <<< + >>> Purifying P... IDMP = 1.02e-06 <<< + >>> Purifying P... IDMP = 1.86e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009530952 -155.0462288125 26.0006252777 -14.9625010049 -155.0462288125 0.04 + 2 0.0002624484 -0.0000127193 26.0006257053 -14.9624170490 -155.0462415318 0.03 + 3 0.0000897716 -0.0000009310 26.0006257690 -14.9625771982 -155.0462424628 0.03 + 4 0.0000430593 -0.0000000825 26.0006259525 -14.9624308526 -155.0462425453 0.03 + 5 0.0000029533 +0.0000000065 26.0006258614 -14.9624847150 -155.0462425387 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462425387 a.u. +CENTER OF MASS: {-0.107888, -0.610395, -0.141319} ANGS +DIPOLE MOMENT: {-0.496876, 1.767630, -0.686506} (|D| = 1.960279) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021800679 -0.0036963637 -0.0040869383 + -0.0005023498 -0.0011509952 0.0049856937 + 0.0007697668 0.0015856771 -0.0032519134 + 0.0020079893 0.0034172960 0.0023132153 + 0.0000054168 -0.0000295177 -0.0000399389 + -0.0000297779 -0.0000264866 0.0000207178 + -0.0000634638 -0.0001001075 0.0000430003 + 0.0000238848 -0.0000151291 0.0000873103 + -0.0000313983 0.0000156315 -0.0000711424 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.066386e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0462425387 3.798e-05 N 9.249e-05 Y 1.076e-04 Y 3.086e-03 N 4.878e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9572 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6174e-01 4.2127e-01 3.8676e-01 ... 2.3087e-02 1.2822e-02 4.2650e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.8031e-03, Expected Delta-E: 2.2357e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.42e-03 <<< + >>> Purifying P... IDMP = 2.75e-06 <<< + >>> Purifying P... IDMP = 1.74e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013365810 -155.0461841852 26.0005893641 -14.9625101130 -155.0461841852 0.04 + 2 0.0004035684 -0.0000354919 26.0005902786 -14.9623757102 -155.0462196771 0.03 + 3 0.0001825286 -0.0000025045 26.0005903071 -14.9626339689 -155.0462221816 0.03 + 4 0.0000663113 -0.0000001357 26.0005904373 -14.9623970507 -155.0462223172 0.03 + 5 0.0000066523 -0.0000000319 26.0005903810 -14.9624842856 -155.0462223491 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462223491 a.u. +CENTER OF MASS: {-0.106643, -0.609952, -0.139327} ANGS +DIPOLE MOMENT: {-0.503388, 1.763735, -0.693527} (|D| = 1.960903) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0019956099 -0.0033605157 -0.0041278589 + -0.0005566551 -0.0012183265 0.0055255993 + 0.0007517816 0.0016640966 -0.0034645662 + 0.0020158160 0.0032716227 0.0022510640 + 0.0000143752 -0.0001873515 -0.0000787778 + -0.0001623281 -0.0000848008 -0.0000603989 + 0.0000071439 0.0000273638 0.0000990045 + -0.0000199409 -0.0001107235 -0.0000272769 + -0.0000545798 -0.0000013637 -0.0001167858 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.308078e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0462223491 2.019e-05 N 3.155e-04 N 5.529e-04 N 1.803e-03 N 2.708e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9031 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6850e-01 4.5357e-01 4.2060e-01 ... 2.3164e-02 3.9462e-03 3.8332e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9099e-03, Expected Delta-E: 8.2012e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.97e-03 <<< + >>> Purifying P... IDMP = 2.58e-05 <<< + >>> Purifying P... IDMP = 1.60e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0039015363 -155.0459166558 26.0004954358 -14.9625538372 -155.0459166558 0.04 + 2 0.0011483900 -0.0002804623 26.0004977051 -14.9622108496 -155.0461971180 0.03 + 3 0.0005298003 -0.0000196687 26.0004981081 -14.9628806749 -155.0462167868 0.03 + 4 0.0001859526 -0.0000010307 26.0004982389 -14.9622481503 -155.0462178175 0.03 + 5 0.0000203683 -0.0000002580 26.0004982809 -14.9624953983 -155.0462180755 0.03 + 6 0.0000081013 +0.0000003174 26.0004982823 -14.9624499987 -155.0462177581 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462177581 a.u. +CENTER OF MASS: {-0.103390, -0.609081, -0.133486} ANGS +DIPOLE MOMENT: {-0.520119, 1.749918, -0.718263} (|D| = 1.961795) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0017564722 -0.0029503250 -0.0042284885 + -0.0006180643 -0.0012407844 0.0063682809 + 0.0007459609 0.0017673359 -0.0037741504 + 0.0020253581 0.0031001046 0.0021443797 + 0.0000260031 -0.0004213491 -0.0001021631 + -0.0003413289 -0.0001638738 -0.0001831881 + 0.0000949959 0.0002024546 0.0001765049 + -0.0000833805 -0.0002641453 -0.0002216948 + -0.0000930700 -0.0000294156 -0.0001794824 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.642067e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0462177581 4.591e-06 N 6.918e-04 N 1.180e-03 N 1.910e-03 N 3.232e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.5598 (Okay) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7880e-01 4.9194e-01 4.2053e-01 ... 2.3300e-02 1.4870e-03 3.4499e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.2274e-03, Expected Delta-E: -6.5659e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.50e-03 <<< + >>> Purifying P... IDMP = 1.66e-04 <<< + >>> Purifying P... IDMP = 6.41e-08 <<< + >>> Purifying P... IDMP = 3.49e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0100218520 -155.0443582925 26.0001792283 -14.9626178191 -155.0443582925 0.04 + 2 0.0028831090 -0.0017383883 26.0001844137 -14.9617306064 -155.0460966808 0.03 + 3 0.0013874187 -0.0001215799 26.0001874490 -14.9634830189 -155.0462182606 0.03 + 4 0.0004595358 -0.0000065334 26.0001872058 -14.9618671866 -155.0462247941 0.03 + 5 0.0000544059 -0.0000014853 26.0001876968 -14.9624795886 -155.0462262794 0.03 + 6 0.0000202037 -0.0000000601 26.0001878100 -14.9623701539 -155.0462263395 0.03 + 7 0.0000065184 -0.0000000958 26.0001877570 -14.9623969249 -155.0462264353 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462264353 a.u. +CENTER OF MASS: {-0.095749, -0.606840, -0.119312} ANGS +DIPOLE MOMENT: {-0.558345, 1.711729, -0.782894} (|D| = 1.963336) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0012997225 -0.0024869737 -0.0042487168 + -0.0005080313 -0.0011433545 0.0073646350 + 0.0007430516 0.0020332028 -0.0040309840 + 0.0019915356 0.0028780511 0.0019239563 + -0.0000468998 -0.0007229156 -0.0001760368 + -0.0005901722 -0.0002958061 -0.0003384902 + 0.0001071409 0.0003563595 0.0002511370 + -0.0002467832 -0.0005121401 -0.0005161780 + -0.0001501187 -0.0001064260 -0.0002293197 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.648009e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0462264353 -8.677e-06 N 1.190e-03 N 1.980e-03 N 3.227e-03 N 5.650e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3216 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7146e-01 4.6947e-01 4.2215e-01 ... 2.3470e-02 1.5038e-03 3.9501e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5206e-03, Expected Delta-E: -2.4359e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.65e-03 <<< + >>> Purifying P... IDMP = 4.57e-06 <<< + >>> Purifying P... IDMP = 4.40e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015559733 -155.0461944989 26.0001471540 -14.9621613326 -155.0461944989 0.04 + 2 0.0003947301 -0.0000384707 26.0001471112 -14.9621713207 -155.0462329696 0.03 + 3 0.0000835097 -0.0000028037 26.0001472093 -14.9622076152 -155.0462357733 0.03 + 4 0.0000459859 -0.0000000373 26.0001471565 -14.9621473283 -155.0462358105 0.03 + 5 0.0000096411 -0.0000000175 26.0001472068 -14.9621960931 -155.0462358281 0.03 + 6 0.0000029068 -0.0000003886 26.0001472246 -14.9621819787 -155.0462362167 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462362167 a.u. +CENTER OF MASS: {-0.095311, -0.607125, -0.117704} ANGS +DIPOLE MOMENT: {-0.560129, 1.706478, -0.794039} (|D| = 1.963749) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0015832686 -0.0029066620 -0.0041189234 + -0.0004427780 -0.0010015490 0.0068159391 + 0.0007161670 0.0017385041 -0.0039381206 + 0.0019518264 0.0030762384 0.0019153082 + -0.0000217025 -0.0005504440 -0.0001021973 + -0.0004141063 -0.0002537006 -0.0002792487 + 0.0000796465 0.0003439555 0.0002123805 + -0.0001647181 -0.0003556828 -0.0003459500 + -0.0001210659 -0.0000906524 -0.0001591876 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0462362167 -9.781e-06 N 8.995e-04 N 1.516e-03 N 1.521e-03 N 3.068e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 4.0155 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5862e-01 4.2885e-01 3.5664e-01 ... 1.9015e-02 1.5120e-03 3.3899e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.3117e-03, Expected Delta-E: -2.3867e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.72e-03 <<< + >>> Purifying P... IDMP = 7.18e-05 <<< + >>> Purifying P... IDMP = 1.04e-08 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0060314045 -155.0456863174 25.9999675476 -14.9617045710 -155.0456863174 0.04 + 2 0.0015399959 -0.0005354355 25.9999677663 -14.9617836170 -155.0462217529 0.03 + 3 0.0002891552 -0.0000391456 25.9999683950 -14.9618401889 -155.0462608985 0.03 + 4 0.0001864811 -0.0000009253 25.9999685666 -14.9617165894 -155.0462618238 0.03 + 5 0.0000394249 -0.0000001788 25.9999686740 -14.9618435980 -155.0462620026 0.03 + 6 0.0000134631 -0.0000000296 25.9999687661 -14.9617838725 -155.0462620321 0.03 + 7 0.0000031380 +0.0000000371 25.9999687491 -14.9618050939 -155.0462619950 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462619950 a.u. +CENTER OF MASS: {-0.095118, -0.608411, -0.111975} ANGS +DIPOLE MOMENT: {-0.558884, 1.685624, -0.838423} (|D| = 1.963831) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0024886090 -0.0044096430 -0.0035230925 + -0.0003674952 -0.0006365958 0.0045099249 + 0.0007977996 0.0010332495 -0.0030966770 + 0.0018446102 0.0037406525 0.0018142253 + -0.0000387033 0.0000990541 0.0000866733 + 0.0002145691 -0.0000037928 -0.0000295730 + -0.0000567147 -0.0000265883 -0.0000029983 + 0.0000837535 0.0000838384 0.0001331900 + 0.0000107886 0.0001198266 0.0001083295 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0462619950 -2.578e-05 N 2.505e-04 Y 3.460e-04 Y 6.312e-03 N 1.379e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0801 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6007e-01 4.2884e-01 3.6808e-01 ... 1.5181e-02 1.6205e-03 3.3697e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.4416e-03, Expected Delta-E: -1.6144e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.00e-03 <<< + >>> Purifying P... IDMP = 5.74e-06 <<< + >>> Purifying P... IDMP = 7.05e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015578332 -155.0462345017 26.0000092868 -14.9617176703 -155.0462345017 0.04 + 2 0.0004068493 -0.0000289220 26.0000087581 -14.9618274331 -155.0462634236 0.03 + 3 0.0002016834 -0.0000019527 26.0000082584 -14.9615646923 -155.0462653764 0.03 + 4 0.0000578246 -0.0000001300 26.0000083042 -14.9617973942 -155.0462655064 0.03 + 5 0.0000069527 -0.0000000308 26.0000082761 -14.9617184594 -155.0462655372 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462655372 a.u. +CENTER OF MASS: {-0.097264, -0.609226, -0.113500} ANGS +DIPOLE MOMENT: {-0.547797, 1.688657, -0.836412} (|D| = 1.962455) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0025124099 -0.0045305011 -0.0033889088 + -0.0003260592 -0.0005872417 0.0042055330 + 0.0007325655 0.0009786524 -0.0030274572 + 0.0018229026 0.0037709311 0.0018115065 + -0.0000286436 0.0001809074 0.0000935383 + 0.0002655921 0.0000262562 0.0000177541 + -0.0001072030 -0.0000684351 0.0000003600 + 0.0001341959 0.0001851842 0.0002121503 + 0.0000190563 0.0000442486 0.0000755260 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0462655372 -3.542e-06 N 3.509e-04 N 5.405e-04 N 1.442e-03 N 3.259e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.1941 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5833e-01 4.3484e-01 3.6226e-01 ... 6.2875e-03 2.0821e-03 3.3570e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.1573e-03, Expected Delta-E: -1.1962e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.57e-03 <<< + >>> Purifying P... IDMP = 9.60e-05 <<< + >>> Purifying P... IDMP = 1.56e-08 <<< + >>> Purifying P... IDMP = 2.44e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0060900301 -155.0457176197 25.9998746134 -14.9614155788 -155.0457176197 0.04 + 2 0.0014749749 -0.0005223035 25.9998762602 -14.9616073011 -155.0462399231 0.03 + 3 0.0002673309 -0.0000392933 25.9998772623 -14.9612133638 -155.0462792164 0.03 + 4 0.0002719614 -0.0000008895 25.9998779305 -14.9617670557 -155.0462801059 0.03 + 5 0.0000245766 -0.0000002540 25.9998777505 -14.9614362227 -155.0462803599 0.03 + 6 0.0000093665 +0.0000000675 25.9998778261 -14.9614649287 -155.0462802924 0.03 + 7 0.0000031972 -0.0000001858 25.9998777280 -14.9614622388 -155.0462804782 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462804782 a.u. +CENTER OF MASS: {-0.102522, -0.611194, -0.110946} ANGS +DIPOLE MOMENT: {-0.520499, 1.677021, -0.868251} (|D| = 1.958872) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021995641 -0.0045381470 -0.0028688022 + 0.0000239776 -0.0003977566 0.0037155050 + 0.0004526709 0.0009330496 -0.0028135897 + 0.0017618067 0.0036412307 0.0016677428 + -0.0001226304 0.0002657609 -0.0000212762 + 0.0002194242 0.0000834250 0.0000736419 + -0.0002362099 -0.0001694479 0.0000623045 + 0.0000426446 0.0003353510 0.0001968892 + 0.0000578827 -0.0001534548 -0.0000124154 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0462804782 -1.494e-05 N 4.480e-04 N 8.202e-04 N 6.157e-03 N 1.478e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2490 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5819e-01 4.3515e-01 3.5840e-01 ... 4.5563e-03 2.4252e-03 3.3273e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.7847e-03, Expected Delta-E: -4.7549e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.19e-03 <<< + >>> Purifying P... IDMP = 2.21e-05 <<< + >>> Purifying P... IDMP = 1.07e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026897258 -155.0461807323 25.9999346056 -14.9615340951 -155.0461807323 0.04 + 2 0.0006929484 -0.0000985238 25.9999350648 -14.9617917735 -155.0462792561 0.03 + 3 0.0002760211 -0.0000069343 25.9999349796 -14.9613630584 -155.0462861904 0.03 + 4 0.0001253629 -0.0000002889 25.9999351906 -14.9617744334 -155.0462864792 0.03 + 5 0.0000078103 -0.0000000718 25.9999351046 -14.9616216612 -155.0462865511 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462865511 a.u. +CENTER OF MASS: {-0.106736, -0.612531, -0.112108} ANGS +DIPOLE MOMENT: {-0.501180, 1.683121, -0.866629} (|D| = 1.958347) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021466487 -0.0041558719 -0.0029826934 + 0.0000140783 -0.0005045575 0.0040922385 + 0.0004210869 0.0011417950 -0.0028657839 + 0.0018261420 0.0034525292 0.0016350084 + -0.0000519082 0.0001160413 -0.0000304730 + 0.0000236229 0.0000288847 0.0000496270 + -0.0001247317 -0.0001658980 0.0000158862 + -0.0000113466 0.0001198474 0.0000812662 + 0.0000497083 -0.0000327719 0.0000049266 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0462865511 -6.073e-06 N 2.277e-04 Y 3.991e-04 Y 1.785e-03 N 3.695e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2772 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5823e-01 4.4187e-01 3.5379e-01 ... 6.0784e-03 2.3750e-03 3.2891e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.6694e-04, Expected Delta-E: -1.0719e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.91e-04 <<< + >>> Purifying P... IDMP = 1.64e-06 <<< + >>> Purifying P... IDMP = 5.93e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009382040 -155.0462738660 25.9999057594 -14.9615629048 -155.0462738660 0.04 + 2 0.0002750638 -0.0000122548 25.9999064876 -14.9615403163 -155.0462861209 0.03 + 3 0.0000923090 -0.0000009199 25.9999068709 -14.9616246337 -155.0462870407 0.03 + 4 0.0000442032 -0.0000000211 25.9999068508 -14.9615249551 -155.0462870618 0.03 + 5 0.0000040482 -0.0000000222 25.9999069420 -14.9615787208 -155.0462870840 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462870840 a.u. +CENTER OF MASS: {-0.106869, -0.612664, -0.110739} ANGS +DIPOLE MOMENT: {-0.502115, 1.682104, -0.871018} (|D| = 1.959660) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021902218 -0.0039071673 -0.0031579515 + -0.0000307941 -0.0005320674 0.0046312034 + 0.0004251390 0.0010917046 -0.0030768326 + 0.0018982780 0.0033825046 0.0016344910 + -0.0000277538 -0.0000001911 -0.0000073327 + -0.0000163380 -0.0000236262 0.0000169634 + -0.0000335300 -0.0000086505 0.0000091630 + -0.0000541407 0.0000214065 -0.0000173046 + 0.0000293604 -0.0000239035 -0.0000323991 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0462870840 -5.330e-07 Y 4.725e-05 Y 7.930e-05 Y 9.669e-04 Y 1.751e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0462870840 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 6/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 1.675516 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.344e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397083e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0462870840 - - 4.725e-05 Y 7.930e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7243e-02, Expected Delta-E: 6.1039e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.12e-03 <<< + >>> Purifying P... IDMP = 8.63e-05 <<< + >>> Purifying P... IDMP = 1.16e-08 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0041462806 -155.0455411218 25.9999534590 -14.9621323874 -155.0455411218 0.04 + 2 0.0010200062 -0.0002134182 25.9999528767 -14.9614657644 -155.0457545400 0.03 + 3 0.0003546752 -0.0000153837 25.9999521602 -14.9623921626 -155.0457699237 0.03 + 4 0.0002275856 -0.0000008066 25.9999519285 -14.9615752599 -155.0457707303 0.03 + 5 0.0000377446 -0.0000002255 25.9999519771 -14.9618574235 -155.0457709558 0.03 + 6 0.0000106226 -0.0000000381 25.9999519819 -14.9618619652 -155.0457709939 0.03 + 7 0.0000025923 +0.0000000315 25.9999518694 -14.9618527341 -155.0457709624 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0457709624 a.u. +CENTER OF MASS: {-0.107235, -0.614773, -0.112498} ANGS +DIPOLE MOMENT: {-0.500852, 1.704709, -0.848910} (|D| = 1.969145) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0029520409 -0.0057408100 -0.0049442971 + -0.0003415172 -0.0010316417 0.0084782578 + 0.0004049248 0.0020264081 -0.0046798574 + 0.0028860160 0.0043256034 0.0020410478 + 0.0000590137 -0.0002168308 0.0006659546 + -0.0000381776 0.0003974508 -0.0006784122 + 0.0004879535 0.0009726866 0.0001426091 + -0.0004831106 -0.0006017777 -0.0008211858 + -0.0000230619 -0.0001310805 -0.0002041169 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.467612e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0457709624 5.156e-04 N 9.522e-04 N 1.770e-03 N 1.709e-02 N 2.842e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8447 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5598e-01 4.1765e-01 3.4823e-01 ... 4.9899e-02 2.3001e-02 6.4496e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4699e-02, Expected Delta-E: 3.1667e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.08e-03 <<< + >>> Purifying P... IDMP = 1.43e-05 <<< + >>> Purifying P... IDMP = 4.10e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0034590083 -155.0453545095 25.9999498946 -14.9616627625 -155.0453545095 0.04 + 2 0.0009591670 -0.0001257477 25.9999477746 -14.9615762650 -155.0454802572 0.03 + 3 0.0001842079 -0.0000098576 25.9999469948 -14.9617675832 -155.0454901148 0.03 + 4 0.0000909908 -0.0000002960 25.9999469063 -14.9615959871 -155.0454904108 0.03 + 5 0.0000136649 -0.0000000744 25.9999468761 -14.9616757088 -155.0454904852 0.03 + 6 0.0000058802 +0.0000000445 25.9999468856 -14.9616847185 -155.0454904408 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0454904408 a.u. +CENTER OF MASS: {-0.107441, -0.616049, -0.113919} ANGS +DIPOLE MOMENT: {-0.498301, 1.713149, -0.843084} (|D| = 1.973316) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0035966199 -0.0065475191 -0.0049416261 + -0.0006879113 -0.0010916089 0.0079718087 + 0.0007029496 0.0015105964 -0.0045683297 + 0.0029635463 0.0048887225 0.0020837984 + 0.0000404273 0.0000228391 0.0009629403 + 0.0003279612 0.0005980581 -0.0006448905 + 0.0004255034 0.0008901491 -0.0001356570 + -0.0002427339 -0.0004066155 -0.0007648400 + 0.0000668820 0.0001353773 0.0000367975 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.129241e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0454904408 2.805e-04 N 8.317e-04 N 1.185e-03 N 1.470e-02 N 2.446e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8858 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6491e-01 4.2110e-01 3.8527e-01 ... 4.9644e-02 2.3002e-02 6.9358e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.7138e-02, Expected Delta-E: 1.1984e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.55e-03 <<< + >>> Purifying P... IDMP = 2.88e-05 <<< + >>> Purifying P... IDMP = 1.46e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0039743899 -155.0451980397 25.9999279783 -14.9611311203 -155.0451980397 0.04 + 2 0.0010901667 -0.0001754129 25.9999237882 -14.9613125127 -155.0453734526 0.03 + 3 0.0002607401 -0.0000134002 25.9999226126 -14.9610776621 -155.0453868528 0.03 + 4 0.0001685507 -0.0000004691 25.9999227260 -14.9614271877 -155.0453873219 0.03 + 5 0.0000202674 -0.0000001485 25.9999225593 -14.9612176451 -155.0453874704 0.03 + 6 0.0000050126 -0.0000000370 25.9999225832 -14.9612563964 -155.0453875073 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453875073 a.u. +CENTER OF MASS: {-0.108023, -0.615770, -0.114703} ANGS +DIPOLE MOMENT: {-0.490354, 1.707541, -0.850164} (|D| = 1.969498) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0036077390 -0.0062803152 -0.0033845309 + -0.0006868502 -0.0006819576 0.0045017693 + 0.0008997900 0.0005184938 -0.0031713911 + 0.0022861927 0.0047097812 0.0017157233 + 0.0000234001 0.0004465893 0.0006595650 + 0.0006687047 0.0005620032 -0.0001152002 + 0.0000227973 0.0001121526 -0.0003958130 + 0.0002625379 0.0002627090 -0.0000397816 + 0.0001311642 0.0003505470 0.0002296618 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.114311e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0453875073 1.029e-04 N 9.083e-04 N 1.601e-03 N 1.714e-02 N 2.608e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8589 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6851e-01 4.3288e-01 4.0742e-01 ... 4.4457e-02 2.2990e-02 5.2366e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.0872e-02, Expected Delta-E: 8.3188e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.06e-03 <<< + >>> Purifying P... IDMP = 1.15e-05 <<< + >>> Purifying P... IDMP = 2.11e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0029155173 -155.0452247749 25.9999372171 -14.9611955962 -155.0452247749 0.04 + 2 0.0007002475 -0.0000837092 25.9999344044 -14.9611827873 -155.0453084840 0.03 + 3 0.0000983710 -0.0000064769 25.9999335683 -14.9611592579 -155.0453149610 0.03 + 4 0.0000518728 -0.0000001925 25.9999334516 -14.9612368435 -155.0453151535 0.03 + 5 0.0000202188 -0.0000000485 25.9999334955 -14.9611619126 -155.0453152019 0.03 + 6 0.0000034184 +0.0000002387 25.9999334045 -14.9611898874 -155.0453149633 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453149633 a.u. +CENTER OF MASS: {-0.108840, -0.614917, -0.114408} ANGS +DIPOLE MOMENT: {-0.482163, 1.703246, -0.854433} (|D| = 1.965600) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0030916680 -0.0054311217 -0.0025410215 + -0.0005198573 -0.0005327829 0.0033436828 + 0.0008356773 0.0004898661 -0.0026457335 + 0.0019741855 0.0041733704 0.0014022820 + -0.0000104644 0.0004372714 0.0003132751 + 0.0005178691 0.0003985865 0.0000538269 + -0.0001072839 -0.0001774550 -0.0003028567 + 0.0002912582 0.0003405459 0.0001913768 + 0.0001102846 0.0003017181 0.0001851692 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.898820e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0453149633 7.254e-05 N 8.405e-04 N 1.410e-03 N 1.087e-02 N 1.757e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8721 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6151e-01 4.1974e-01 3.7831e-01 ... 3.5227e-02 2.2936e-02 2.9359e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.6673e-03, Expected Delta-E: 4.2775e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.53e-03 <<< + >>> Purifying P... IDMP = 1.56e-05 <<< + >>> Purifying P... IDMP = 3.75e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027244549 -155.0451967197 25.9999725102 -14.9613127956 -155.0451967197 0.04 + 2 0.0006137397 -0.0000735929 25.9999698757 -14.9612009445 -155.0452703127 0.03 + 3 0.0000921243 -0.0000056007 25.9999692141 -14.9613093316 -155.0452759134 0.03 + 4 0.0000816342 -0.0000001841 25.9999690403 -14.9611762397 -155.0452760975 0.03 + 5 0.0000179279 -0.0000000302 25.9999690512 -14.9612700387 -155.0452761277 0.03 + 6 0.0000028996 +0.0000000902 25.9999689989 -14.9612436206 -155.0452760375 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452760375 a.u. +CENTER OF MASS: {-0.109930, -0.613653, -0.113006} ANGS +DIPOLE MOMENT: {-0.472790, 1.698522, -0.859375} (|D| = 1.961386) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0022365479 -0.0039882535 -0.0021472817 + -0.0002146633 -0.0004782143 0.0034043910 + 0.0005788780 0.0008670230 -0.0025894482 + 0.0017830966 0.0033460204 0.0011188349 + -0.0000429266 0.0001310289 -0.0000339250 + 0.0001069462 0.0000727177 0.0001043010 + -0.0001223679 -0.0002103269 -0.0000570496 + 0.0001115620 0.0001783372 0.0001920350 + 0.0000360201 0.0000816734 0.0000081423 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.164438e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0452760375 3.893e-05 N 3.049e-04 N 5.614e-04 N 8.667e-03 N 1.453e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9100 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5998e-01 4.1965e-01 3.6067e-01 ... 3.1240e-02 2.2880e-02 2.4103e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.7606e-03, Expected Delta-E: 3.2654e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.10e-03 <<< + >>> Purifying P... IDMP = 1.52e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011990016 -155.0452315553 25.9999938295 -14.9613154946 -155.0452315553 0.04 + 2 0.0002638304 -0.0000120435 25.9999928874 -14.9612266133 -155.0452435987 0.03 + 3 0.0000750536 -0.0000008849 25.9999926495 -14.9613561115 -155.0452444836 0.03 + 4 0.0000442569 -0.0000000365 25.9999925163 -14.9612297910 -155.0452445201 0.03 + 5 0.0000035864 -0.0000000040 25.9999925088 -14.9612830499 -155.0452445241 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452445241 a.u. +CENTER OF MASS: {-0.110288, -0.613491, -0.111915} ANGS +DIPOLE MOMENT: {-0.470093, 1.697917, -0.861802} (|D| = 1.961278) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020523528 -0.0036393498 -0.0022591409 + -0.0001494815 -0.0005008565 0.0038556118 + 0.0005075363 0.0010407356 -0.0027354119 + 0.0017901997 0.0031753653 0.0010735250 + -0.0000279274 -0.0000091698 -0.0000614600 + -0.0000228862 -0.0000176890 0.0000721090 + -0.0000698061 -0.0001276804 0.0000201855 + 0.0000171003 0.0000590360 0.0000876239 + 0.0000076129 0.0000196138 -0.0000530382 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.090335e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0452445241 3.151e-05 N 9.938e-05 Y 1.550e-04 Y 2.761e-03 N 4.516e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9651 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6198e-01 4.2264e-01 3.7096e-01 ... 2.3445e-02 2.0133e-02 1.9427e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1224e-03, Expected Delta-E: 1.9338e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.82e-04 <<< + >>> Purifying P... IDMP = 1.43e-06 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009218615 -155.0452127925 26.0000148132 -14.9613281486 -155.0452127925 0.04 + 2 0.0002174049 -0.0000117531 26.0000141216 -14.9612017352 -155.0452245456 0.03 + 3 0.0001302301 -0.0000008759 26.0000141242 -14.9613946350 -155.0452254215 0.03 + 4 0.0000354208 -0.0000000493 26.0000139770 -14.9612349722 -155.0452254708 0.03 + 5 0.0000030692 -0.0000000053 26.0000139601 -14.9612806622 -155.0452254760 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452254760 a.u. +CENTER OF MASS: {-0.110429, -0.613616, -0.110330} ANGS +DIPOLE MOMENT: {-0.469425, 1.696862, -0.866159} (|D| = 1.962124) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020270334 -0.0035672293 -0.0024804555 + -0.0001344742 -0.0005103411 0.0043816544 + 0.0004705610 0.0011304765 -0.0029323373 + 0.0018542405 0.0031716566 0.0010856088 + -0.0000072669 -0.0000901664 -0.0000106371 + -0.0000770697 -0.0000610258 0.0000099271 + -0.0000134578 -0.0000148478 0.0000553040 + -0.0000554960 -0.0000354764 -0.0000231274 + -0.0000100024 -0.0000230372 -0.0000859399 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.307703e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0452254760 1.905e-05 N 1.509e-04 Y 2.432e-04 Y 1.122e-03 Y 1.820e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9850 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6478e-01 4.2379e-01 3.9520e-01 ... 2.3119e-02 1.1185e-02 1.9039e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.4211e-04, Expected Delta-E: 1.1742e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.17e-04 <<< + >>> Purifying P... IDMP = 1.36e-06 <<< + >>> Purifying P... IDMP = 4.26e-12 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008855815 -155.0451997818 26.0000309484 -14.9612934981 -155.0451997818 0.04 + 2 0.0002035722 -0.0000135453 26.0000304865 -14.9612027585 -155.0452133271 0.03 + 3 0.0001215568 -0.0000009703 26.0000304585 -14.9613520715 -155.0452142974 0.03 + 4 0.0000419731 -0.0000000234 26.0000302524 -14.9612113036 -155.0452143208 0.03 + 5 0.0000031482 +0.0000000001 26.0000302375 -14.9612649866 -155.0452143207 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452143207 a.u. +CENTER OF MASS: {-0.110414, -0.613814, -0.108662} ANGS +DIPOLE MOMENT: {-0.469860, 1.694737, -0.872113} (|D| = 1.963029) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020885066 -0.0036528688 -0.0025816128 + -0.0001504723 -0.0004924014 0.0045768191 + 0.0004736434 0.0011232832 -0.0030044845 + 0.0018939363 0.0032359953 0.0010875878 + 0.0000078159 -0.0000957708 0.0000299602 + -0.0000652028 -0.0000566214 -0.0000206753 + 0.0000088482 0.0000307226 0.0000536297 + -0.0000677793 -0.0000687212 -0.0000674336 + -0.0000122806 -0.0000236188 -0.0000737899 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.611313e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0452143207 1.116e-05 N 1.755e-04 Y 3.000e-04 Y 5.421e-04 Y 8.526e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9500 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6182e-01 4.2009e-01 3.7966e-01 ... 2.3078e-02 5.6796e-03 1.9115e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.9383e-04, Expected Delta-E: 6.4549e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.41e-03 <<< + >>> Purifying P... IDMP = 3.39e-06 <<< + >>> Purifying P... IDMP = 2.94e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013917868 -155.0451739718 26.0000477103 -14.9612445429 -155.0451739718 0.04 + 2 0.0003141401 -0.0000324636 26.0000471477 -14.9611416529 -155.0452064354 0.03 + 3 0.0001688062 -0.0000022947 26.0000470787 -14.9613179966 -155.0452087301 0.03 + 4 0.0000669132 -0.0000000929 26.0000469105 -14.9611321324 -155.0452088231 0.03 + 5 0.0000062489 +0.0000000069 26.0000468687 -14.9612175512 -155.0452088162 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452088162 a.u. +CENTER OF MASS: {-0.110223, -0.614058, -0.106198} ANGS +DIPOLE MOMENT: {-0.471695, 1.690171, -0.882236} (|D| = 1.964056) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021889467 -0.0038358283 -0.0025824193 + -0.0001862255 -0.0004396890 0.0045461163 + 0.0004967851 0.0010302468 -0.0029998043 + 0.0019130559 0.0033455924 0.0010777654 + 0.0000155305 -0.0000479043 0.0000553534 + -0.0000069139 -0.0000263850 -0.0000384017 + 0.0000056697 0.0000434373 0.0000334127 + -0.0000409160 -0.0000581302 -0.0000599136 + -0.0000080348 -0.0000113378 -0.0000321147 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.578922e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0452088162 5.504e-06 N 1.144e-04 Y 2.281e-04 Y 3.938e-04 Y 7.076e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8528 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6052e-01 4.2059e-01 3.6535e-01 ... 2.3059e-02 4.4973e-03 1.9417e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.1176e-04, Expected Delta-E: 4.1759e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.38e-04 <<< + >>> Purifying P... IDMP = 1.16e-06 <<< + >>> Purifying P... IDMP = 3.57e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008260677 -155.0451934695 26.0000522088 -14.9611923035 -155.0451934695 0.04 + 2 0.0001813996 -0.0000110968 26.0000519075 -14.9611499093 -155.0452045664 0.03 + 3 0.0000768035 -0.0000007617 26.0000517813 -14.9612212505 -155.0452053281 0.03 + 4 0.0000379780 -0.0000000449 26.0000517524 -14.9611338871 -155.0452053730 0.03 + 5 0.0000044677 -0.0000000195 26.0000518063 -14.9611823808 -155.0452053924 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452053924 a.u. +CENTER OF MASS: {-0.110003, -0.614077, -0.104970} ANGS +DIPOLE MOMENT: {-0.473451, 1.686752, -0.888078} (|D| = 1.964172) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0022189267 -0.0039128361 -0.0024654047 + -0.0002013852 -0.0004074537 0.0043260065 + 0.0005177414 0.0009611565 -0.0029122606 + 0.0018888045 0.0033777296 0.0010503610 + 0.0000111978 -0.0000021209 0.0000318360 + 0.0000272579 -0.0000024937 -0.0000297921 + -0.0000148770 0.0000080021 0.0000190141 + -0.0000043274 -0.0000258963 -0.0000158435 + -0.0000054871 0.0000039137 -0.0000039172 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0452053924 3.424e-06 N 3.891e-05 Y 7.137e-05 Y 6.118e-04 Y 8.406e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8199 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6098e-01 4.2116e-01 3.6641e-01 ... 2.2968e-02 3.9745e-03 1.9365e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.0316e-04, Expected Delta-E: 2.5451e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.65e-04 <<< + >>> Purifying P... IDMP = 5.57e-07 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0005681056 -155.0451961699 26.0000490576 -14.9611659384 -155.0451961699 0.04 + 2 0.0001335049 -0.0000054590 26.0000489498 -14.9611613254 -155.0452016289 0.03 + 3 0.0000390438 -0.0000004112 26.0000490032 -14.9611806629 -155.0452020401 0.03 + 4 0.0000217067 +0.0000000144 26.0000489053 -14.9611483739 -155.0452020257 0.03 + 5 0.0000043299 -0.0000001688 26.0000489821 -14.9611729709 -155.0452021945 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452021945 a.u. +CENTER OF MASS: {-0.109702, -0.613966, -0.104348} ANGS +DIPOLE MOMENT: {-0.475686, 1.684022, -0.891601} (|D| = 1.963966) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0022079232 -0.0039324753 -0.0023460035 + -0.0002075521 -0.0003972823 0.0041224516 + 0.0005284555 0.0009239228 -0.0028330527 + 0.0018598037 0.0033734784 0.0010247832 + 0.0000012296 0.0000279367 -0.0000006835 + 0.0000459435 0.0000117438 -0.0000142970 + -0.0000349935 -0.0000231314 0.0000093909 + 0.0000217430 0.0000044572 0.0000236567 + -0.0000067065 0.0000113531 0.0000137524 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0452021945 3.198e-06 N 4.935e-05 Y 7.719e-05 Y 6.032e-04 Y 9.069e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.2565 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6238e-01 4.2096e-01 3.8188e-01 ... 1.8053e-02 3.5001e-03 1.8474e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.7498e-04, Expected Delta-E: 1.4734e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.44e-04 <<< + >>> Purifying P... IDMP = 4.83e-07 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0006273674 -155.0451950916 26.0000393421 -14.9611591638 -155.0451950916 0.04 + 2 0.0001322710 -0.0000049062 26.0000394500 -14.9611643004 -155.0451999978 0.03 + 3 0.0000312475 -0.0000003762 26.0000395943 -14.9611747165 -155.0452003740 0.03 + 4 0.0000198133 -0.0000000089 26.0000395727 -14.9611535633 -155.0452003828 0.03 + 5 0.0000043413 +0.0000001023 26.0000395516 -14.9611722810 -155.0452002805 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452002805 a.u. +CENTER OF MASS: {-0.109271, -0.613757, -0.104001} ANGS +DIPOLE MOMENT: {-0.478685, 1.681521, -0.894009} (|D| = 1.963646) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021826692 -0.0039194148 -0.0022590543 + -0.0002052094 -0.0003997513 0.0039911500 + 0.0005325433 0.0009137281 -0.0027807876 + 0.0018365034 0.0033542989 0.0010050174 + -0.0000078814 0.0000408166 -0.0000257215 + 0.0000471248 0.0000156149 -0.0000015280 + -0.0000436711 -0.0000408970 0.0000045559 + 0.0000345184 0.0000227802 0.0000453150 + -0.0000112584 0.0000128273 0.0000210496 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0452002805 1.914e-06 N 7.835e-05 Y 1.276e-04 Y 4.750e-04 Y 7.815e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.2990 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6200e-01 4.2007e-01 3.8454e-01 ... 1.0349e-02 2.8699e-03 1.6898e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.2407e-04, Expected Delta-E: 7.2968e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.30e-04 <<< + >>> Purifying P... IDMP = 9.76e-07 <<< + >>> Purifying P... IDMP = 6.11e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009407372 -155.0451914160 26.0000204037 -14.9611605793 -155.0451914160 0.04 + 2 0.0001927890 -0.0000086743 26.0000208907 -14.9611680455 -155.0452000903 0.03 + 3 0.0000421335 -0.0000005807 26.0000209511 -14.9611878039 -155.0452006709 0.03 + 4 0.0000251507 -0.0000000151 26.0000209312 -14.9611527373 -155.0452006860 0.03 + 5 0.0000057311 +0.0000000165 26.0000209612 -14.9611810319 -155.0452006695 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452006695 a.u. +CENTER OF MASS: {-0.108587, -0.613409, -0.103741} ANGS +DIPOLE MOMENT: {-0.483033, 1.678655, -0.896251} (|D| = 1.963280) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021457652 -0.0038817087 -0.0022146212 + -0.0001933657 -0.0004087684 0.0039488621 + 0.0005266851 0.0009231880 -0.0027641441 + 0.0018201799 0.0033253435 0.0009920503 + -0.0000134233 0.0000358541 -0.0000371547 + 0.0000326157 0.0000073192 0.0000086278 + -0.0000397934 -0.0000387406 0.0000020825 + 0.0000303959 0.0000294759 0.0000438703 + -0.0000175262 0.0000080422 0.0000204221 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0452006695 -3.889e-07 Y 7.594e-05 Y 1.361e-04 Y 4.241e-04 Y 7.030e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0452006695 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 7/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 1.815142 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.361e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398489e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0452006695 - - 7.594e-05 Y 1.361e-04 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7331e-02, Expected Delta-E: 5.7363e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.65e-03 <<< + >>> Purifying P... IDMP = 9.35e-05 <<< + >>> Purifying P... IDMP = 1.28e-08 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0040516675 -155.0444847057 26.0001059365 -14.9617236454 -155.0444847057 0.04 + 2 0.0010081688 -0.0002170207 26.0001031933 -14.9610395708 -155.0447017263 0.03 + 3 0.0003623894 -0.0000158273 26.0001021466 -14.9619686080 -155.0447175537 0.03 + 4 0.0002226400 -0.0000007958 26.0001014833 -14.9611468469 -155.0447183495 0.03 + 5 0.0000376500 -0.0000002462 26.0001015909 -14.9614299254 -155.0447185957 0.03 + 6 0.0000107370 +0.0000000096 26.0001014728 -14.9614346918 -155.0447185861 0.03 + 7 0.0000027433 -0.0000000460 26.0001014954 -14.9614253358 -155.0447186321 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0447186321 a.u. +CENTER OF MASS: {-0.108752, -0.615389, -0.105459} ANGS +DIPOLE MOMENT: {-0.481924, 1.701142, -0.874221} (|D| = 1.972409) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0028101004 -0.0059434419 -0.0035866256 + -0.0005256844 -0.0008582517 0.0077941923 + 0.0005355987 0.0018623376 -0.0043796250 + 0.0027174258 0.0043988381 0.0012175106 + 0.0001750200 -0.0000949062 0.0006148939 + -0.0000704843 0.0004058045 -0.0007963995 + 0.0004974301 0.0010117508 0.0001610083 + -0.0004431494 -0.0006410347 -0.0008453080 + -0.0000760601 -0.0001410961 -0.0001796462 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.474638e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0447186321 4.816e-04 N 9.208e-04 N 1.616e-03 N 1.762e-02 N 2.949e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8397 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5613e-01 4.1692e-01 3.4864e-01 ... 4.9953e-02 2.3000e-02 6.5674e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4778e-02, Expected Delta-E: 2.9682e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.54e-03 <<< + >>> Purifying P... IDMP = 1.75e-05 <<< + >>> Purifying P... IDMP = 5.00e-10 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027988050 -155.0443233408 26.0001395761 -14.9612679067 -155.0443233408 0.04 + 2 0.0008958263 -0.0001283013 26.0001363961 -14.9611957446 -155.0444516421 0.03 + 3 0.0001500886 -0.0000102568 26.0001350844 -14.9613494231 -155.0444618989 0.03 + 4 0.0000919901 -0.0000003569 26.0001350592 -14.9612131833 -155.0444622557 0.03 + 5 0.0000161741 -0.0000000107 26.0001348670 -14.9612726679 -155.0444622664 0.03 + 6 0.0000068467 +0.0000001296 26.0001349358 -14.9612889741 -155.0444621368 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444621368 a.u. +CENTER OF MASS: {-0.108355, -0.615999, -0.107575} ANGS +DIPOLE MOMENT: {-0.480924, 1.709220, -0.865301} (|D| = 1.975213) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0034018968 -0.0067298119 -0.0034680803 + -0.0007790227 -0.0009545773 0.0074308709 + 0.0007584481 0.0013843524 -0.0042771547 + 0.0027754950 0.0049147392 0.0011691652 + 0.0002164245 0.0001662269 0.0008990830 + 0.0002341342 0.0006571749 -0.0008631506 + 0.0004707345 0.0009638713 -0.0001045085 + -0.0002836290 -0.0004878817 -0.0008435116 + 0.0000093141 0.0000859125 0.0000572831 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.137388e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0444621368 2.565e-04 N 8.731e-04 N 1.185e-03 N 1.478e-02 N 2.399e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8641 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.2807e+00 5.3495e-01 4.1433e-01 ... 4.9872e-02 2.3027e-02 1.9562e-05 +-=# Hessian smallest eigenvalue is 1.95618e-05, adding 8.04382e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.8032e-02, Expected Delta-E: 9.1688e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.31e-03 <<< + >>> Purifying P... IDMP = 4.15e-05 <<< + >>> Purifying P... IDMP = 2.91e-09 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0030816416 -155.0441887951 26.0001391828 -14.9605455259 -155.0441887951 0.04 + 2 0.0010684655 -0.0001778998 26.0001348148 -14.9609334110 -155.0443666950 0.03 + 3 0.0003491693 -0.0000138167 26.0001331540 -14.9605047797 -155.0443805117 0.03 + 4 0.0001768494 -0.0000006734 26.0001335927 -14.9609978190 -155.0443811851 0.03 + 5 0.0000217239 -0.0000002017 26.0001332467 -14.9607653552 -155.0443813868 0.03 + 6 0.0000064358 -0.0000000398 26.0001333000 -14.9608024703 -155.0443814266 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443814266 a.u. +CENTER OF MASS: {-0.107335, -0.615011, -0.110544} ANGS +DIPOLE MOMENT: {-0.478726, 1.704824, -0.865874} (|D| = 1.971127) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0038903077 -0.0063616941 -0.0021199472 + -0.0008500424 -0.0007088493 0.0034166724 + 0.0010940150 -0.0002409036 -0.0026311913 + 0.0020812648 0.0048527391 0.0009164412 + 0.0001533132 0.0007315095 0.0008461877 + 0.0008661049 0.0008038496 -0.0002884068 + -0.0000152618 -0.0000297676 -0.0007264040 + 0.0003711135 0.0003643938 -0.0000307693 + 0.0001897969 0.0005887192 0.0006174149 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.122817e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0443814266 8.071e-05 N 1.318e-03 N 1.994e-03 N 1.803e-02 N 2.683e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8803 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.3655e+00 5.3591e-01 4.1456e-01 ... 4.9649e-02 2.3022e-02 1.6539e-05 +-=# Hessian smallest eigenvalue is 1.65392e-05, adding 8.34608e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 7.8837e-03, Expected Delta-E: 8.3250e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.92e-03 <<< + >>> Purifying P... IDMP = 4.76e-06 <<< + >>> Purifying P... IDMP = 3.25e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013634867 -155.0442670621 26.0001395627 -14.9606504351 -155.0442670621 0.04 + 2 0.0004700982 -0.0000356316 26.0001378412 -14.9606717510 -155.0443026937 0.03 + 3 0.0000800165 -0.0000028719 26.0001372479 -14.9606513833 -155.0443055656 0.03 + 4 0.0000571417 -0.0000001219 26.0001373878 -14.9607197296 -155.0443056875 0.03 + 5 0.0000105902 +0.0000000065 26.0001372706 -14.9606601665 -155.0443056810 0.03 + 6 0.0000032206 -0.0000001303 26.0001373108 -14.9606811327 -155.0443058113 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443058113 a.u. +CENTER OF MASS: {-0.106894, -0.614498, -0.111650} ANGS +DIPOLE MOMENT: {-0.477522, 1.705095, -0.863661} (|D| = 1.970098) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0039264824 -0.0062092623 -0.0017639750 + -0.0008801920 -0.0006419329 0.0025936356 + 0.0011565240 -0.0006070025 -0.0023111271 + 0.0018909449 0.0047785901 0.0008212933 + 0.0001464504 0.0008546803 0.0008523271 + 0.0009965851 0.0008334116 -0.0001868500 + -0.0001159234 -0.0002012057 -0.0008499482 + 0.0005030123 0.0005048961 0.0001099807 + 0.0002290822 0.0006878208 0.0007346638 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.898101e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0443058113 7.562e-05 N 1.540e-03 N 2.215e-03 N 7.884e-03 N 1.202e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9083 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.9758e+00 5.4356e-01 4.1391e-01 ... 4.3368e-02 2.2980e-02 2.7675e-07 +-=# Hessian smallest eigenvalue is 2.76751e-07, adding 9.97232e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.4455e-02, Expected Delta-E: 4.1734e-09 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.94e-03 <<< + >>> Purifying P... IDMP = 3.05e-05 <<< + >>> Purifying P... IDMP = 1.46e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0032790288 -155.0441653506 26.0001495520 -14.9607329200 -155.0441653506 0.04 + 2 0.0009584633 -0.0001462219 26.0001462697 -14.9606860877 -155.0443115725 0.03 + 3 0.0001705582 -0.0000113086 26.0001458831 -14.9607226173 -155.0443228811 0.03 + 4 0.0000556755 -0.0000004328 26.0001457831 -14.9606894334 -155.0443233138 0.03 + 5 0.0000264511 -0.0000000344 26.0001459314 -14.9607313578 -155.0443233482 0.03 + 6 0.0000059076 +0.0000000494 26.0001458502 -14.9607030689 -155.0443232988 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443232988 a.u. +CENTER OF MASS: {-0.105197, -0.610539, -0.112499} ANGS +DIPOLE MOMENT: {-0.474484, 1.694881, -0.866197} (|D| = 1.961646) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0026761683 -0.0041665962 -0.0009275326 + -0.0006015180 -0.0001995147 0.0010537400 + 0.0008067992 -0.0006754125 -0.0015502358 + 0.0013067165 0.0034366958 0.0005618390 + -0.0000007231 0.0006447148 0.0003757109 + 0.0007539086 0.0004459876 0.0001398700 + -0.0003392155 -0.0005391673 -0.0006269229 + 0.0005655276 0.0005148274 0.0004275853 + 0.0001846739 0.0005384681 0.0005459490 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.172742e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0443232988 -1.749e-05 N 1.241e-03 N 1.637e-03 N 1.445e-02 N 2.365e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -4190.1988 (Reject) +-=# Decreasing trust radius 3.0000e-01 -> 7.2273e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.8876e+00 5.4390e-01 4.1391e-01 ... 3.1548e-02 2.2943e-02 2.7313e-07 +-=# Hessian smallest eigenvalue is 2.73133e-07, adding 9.97269e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.2273e-03 +-=# Cartesian Step Size: 7.2625e-03, Expected Delta-E: 1.5549e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9292 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.40e-03 <<< + >>> Purifying P... IDMP = 7.38e-06 <<< + >>> Purifying P... IDMP = 9.64e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0019760445 -155.0442617732 26.0001553742 -14.9606884879 -155.0442617732 0.04 + 2 0.0005685835 -0.0000463630 26.0001544503 -14.9606191246 -155.0443081362 0.03 + 3 0.0001093830 -0.0000035156 26.0001545067 -14.9607210276 -155.0443116518 0.03 + 4 0.0000651198 -0.0000001521 26.0001544950 -14.9605934374 -155.0443118039 0.03 + 5 0.0000126193 -0.0000000216 26.0001546170 -14.9606790955 -155.0443118255 0.03 + 6 0.0000037309 +0.0000000032 26.0001545791 -14.9606603901 -155.0443118223 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443118223 a.u. +CENTER OF MASS: {-0.103553, -0.608323, -0.112503} ANGS +DIPOLE MOMENT: {-0.477612, 1.688185, -0.867859} (|D| = 1.957361) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021369489 -0.0030084489 -0.0006611089 + -0.0003134575 -0.0000588812 0.0005371667 + 0.0006501974 -0.0006029803 -0.0012556587 + 0.0009286523 0.0027445542 0.0003847421 + -0.0000103057 0.0004925875 0.0001634800 + 0.0005886441 0.0002219194 0.0003883499 + -0.0003778569 -0.0006855224 -0.0004881395 + 0.0005272656 0.0004838540 0.0005200306 + 0.0001438046 0.0004129194 0.0004111420 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.203212e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0443118223 1.148e-05 N 1.039e-03 N 1.508e-03 N 7.262e-03 N 1.224e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7381 (Okay) +-=# Keeping trust radius at 7.2273e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.4270e+00 5.4509e-01 4.1387e-01 ... 2.3900e-02 2.3007e-02 2.4161e-07 +-=# Hessian smallest eigenvalue is 2.41614e-07, adding 9.97584e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.2273e-03 +-=# Cartesian Step Size: 4.5070e-03, Expected Delta-E: 9.0817e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.62e-03 <<< + >>> Purifying P... IDMP = 4.06e-06 <<< + >>> Purifying P... IDMP = 3.71e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017743846 -155.0442672292 26.0001692554 -14.9607893127 -155.0442672292 0.04 + 2 0.0004773489 -0.0000372504 26.0001690250 -14.9606744910 -155.0443044796 0.03 + 3 0.0001225340 -0.0000027089 26.0001694624 -14.9608659845 -155.0443071884 0.03 + 4 0.0000696011 -0.0000001002 26.0001692507 -14.9606673173 -155.0443072886 0.03 + 5 0.0000079231 -0.0000000325 26.0001694037 -14.9607602022 -155.0443073211 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443073211 a.u. +CENTER OF MASS: {-0.101467, -0.606477, -0.111796} ANGS +DIPOLE MOMENT: {-0.485221, 1.681626, -0.870607} (|D| = 1.954805) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0016338750 -0.0021881697 -0.0005644632 + -0.0001222362 -0.0000382568 0.0004809568 + 0.0005136019 -0.0003855130 -0.0011522910 + 0.0007110393 0.0022278406 0.0002916960 + -0.0000092635 0.0003132483 -0.0000122134 + 0.0004083797 0.0000433730 0.0004964942 + -0.0003802849 -0.0007028643 -0.0003424311 + 0.0004130400 0.0004355524 0.0005195969 + 0.0000995958 0.0002947972 0.0002826531 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.424339e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0443073211 4.501e-06 N 7.996e-04 N 1.228e-03 N 4.507e-03 N 7.593e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.4956 (Okay) +-=# Keeping trust radius at 7.2273e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 8.9886e-01 5.4167e-01 4.1389e-01 ... 2.3040e-02 1.5205e-02 2.0331e-07 +-=# Hessian smallest eigenvalue is 2.03308e-07, adding 9.97967e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.2273e-03 +-=# Cartesian Step Size: 3.2176e-03, Expected Delta-E: -2.5633e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.76e-03 <<< + >>> Purifying P... IDMP = 9.91e-06 <<< + >>> Purifying P... IDMP = 2.04e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0024218446 -155.0442232742 26.0001988517 -14.9610380309 -155.0442232742 0.04 + 2 0.0006794813 -0.0000863353 26.0001992740 -14.9607573930 -155.0443096095 0.03 + 3 0.0003187261 -0.0000058865 26.0002001081 -14.9612224660 -155.0443154960 0.03 + 4 0.0000948443 -0.0000003915 26.0001997480 -14.9608160295 -155.0443158875 0.03 + 5 0.0000112916 -0.0000000716 26.0001999310 -14.9609492310 -155.0443159591 0.03 + 6 0.0000046611 -0.0000001654 26.0001999038 -14.9609261185 -155.0443161245 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443161245 a.u. +CENTER OF MASS: {-0.097901, -0.604253, -0.109788} ANGS +DIPOLE MOMENT: {-0.501927, 1.671528, -0.876616} (|D| = 1.953047) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0010758098 -0.0014765960 -0.0005926884 + 0.0000605314 -0.0001027999 0.0010179287 + 0.0003589299 0.0001263929 -0.0012623889 + 0.0006190441 0.0017477556 0.0002142848 + -0.0000114884 0.0000295954 -0.0001885586 + 0.0001182550 -0.0001364888 0.0004546099 + -0.0002960051 -0.0005594370 -0.0000881793 + 0.0002059191 0.0002772969 0.0003862451 + 0.0000206229 0.0000942779 0.0000587477 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.721010e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0443161245 -8.803e-06 N 4.371e-04 N 6.284e-04 N 3.218e-03 N 5.439e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 3.4344 (Good) +-=# Increasing trust radius 7.2273e-03 -> 1.0221e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 7.1653e-01 5.2578e-01 4.1372e-01 ... 2.3039e-02 1.0756e-02 1.7817e-07 +-=# Hessian smallest eigenvalue is 1.78165e-07, adding 9.98218e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0221e-02 +-=# Cartesian Step Size: 2.5293e-03, Expected Delta-E: -8.1150e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9293 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.00e-03 <<< + >>> Purifying P... IDMP = 2.05e-05 <<< + >>> Purifying P... IDMP = 6.51e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026422077 -155.0442008577 26.0002297185 -14.9613032896 -155.0442008577 0.04 + 2 0.0008470113 -0.0001203601 26.0002306379 -14.9610170456 -155.0443212178 0.03 + 3 0.0004324310 -0.0000081486 26.0002316237 -14.9615592468 -155.0443293664 0.03 + 4 0.0001095638 -0.0000005949 26.0002311481 -14.9610778309 -155.0443299613 0.03 + 5 0.0000172454 -0.0000001221 26.0002314405 -14.9612404977 -155.0443300833 0.03 + 6 0.0000055110 +0.0000001597 26.0002314005 -14.9612080541 -155.0443299237 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443299237 a.u. +CENTER OF MASS: {-0.093914, -0.602618, -0.106839} ANGS +DIPOLE MOMENT: {-0.523559, 1.661456, -0.884959} (|D| = 1.953894) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0007674547 -0.0014512002 -0.0008203870 + 0.0001255390 -0.0002785437 0.0020659065 + 0.0002484528 0.0007792479 -0.0016026974 + 0.0007688041 0.0016164432 0.0002092475 + -0.0000088765 -0.0001886829 -0.0002522934 + -0.0001319273 -0.0002004100 0.0002336904 + -0.0001481562 -0.0002516667 0.0001450601 + -0.0000357015 0.0000483569 0.0001491988 + -0.0000506736 -0.0000735430 -0.0001277243 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.645471e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0443299237 -1.380e-05 N 3.310e-04 N 5.932e-04 N 2.529e-03 N 4.039e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.7005 (Good) +-=# Increasing trust radius 1.0221e-02 -> 1.4455e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 7.3960e-01 5.2452e-01 4.1359e-01 ... 2.3043e-02 9.2037e-03 1.7570e-07 +-=# Hessian smallest eigenvalue is 1.75703e-07, adding 9.98243e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4455e-02 +-=# Cartesian Step Size: 3.1987e-03, Expected Delta-E: -4.4438e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.74e-03 <<< + >>> Purifying P... IDMP = 9.01e-06 <<< + >>> Purifying P... IDMP = 1.24e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0019776303 -155.0442888865 26.0002320634 -14.9613429661 -155.0442888865 0.04 + 2 0.0004654609 -0.0000447143 26.0002327775 -14.9612037673 -155.0443336008 0.03 + 3 0.0002739998 -0.0000031251 26.0002333944 -14.9615030529 -155.0443367259 0.03 + 4 0.0000714164 -0.0000002331 26.0002332840 -14.9612210216 -155.0443369590 0.03 + 5 0.0000110075 -0.0000000132 26.0002333227 -14.9613268727 -155.0443369723 0.03 + 6 0.0000045643 +0.0000000453 26.0002333220 -14.9613076877 -155.0443369269 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443369269 a.u. +CENTER OF MASS: {-0.092132, -0.602607, -0.104812} ANGS +DIPOLE MOMENT: {-0.535406, 1.657462, -0.891428} (|D| = 1.956651) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0009107416 -0.0020761602 -0.0010804381 + 0.0000285934 -0.0003757111 0.0028753600 + 0.0002596328 0.0010462935 -0.0019294129 + 0.0010319123 0.0019076245 0.0002640808 + -0.0000024886 -0.0002020860 -0.0001336775 + -0.0001892982 -0.0001058447 -0.0000087204 + -0.0000322642 0.0000081380 0.0002021394 + -0.0001140431 -0.0000842862 -0.0000162261 + -0.0000713065 -0.0001179651 -0.0001731096 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0443369269 -7.003e-06 N 3.398e-04 N 4.882e-04 N 3.199e-03 N 5.385e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5760 (Good) +-=# Increasing trust radius 1.4455e-02 -> 2.0442e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 7.6631e-01 5.2814e-01 4.1324e-01 ... 2.3015e-02 8.6871e-03 1.9507e-07 +-=# Hessian smallest eigenvalue is 1.95067e-07, adding 9.98049e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0442e-02 +-=# Cartesian Step Size: 1.9290e-03, Expected Delta-E: -8.4025e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.14e-03 <<< + >>> Purifying P... IDMP = 1.59e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009572740 -155.0443283141 26.0002188850 -14.9612804239 -155.0443283141 0.04 + 2 0.0002333891 -0.0000096890 26.0002192265 -14.9612794477 -155.0443380031 0.03 + 3 0.0000853308 -0.0000007379 26.0002194421 -14.9613299361 -155.0443387409 0.03 + 4 0.0000369396 -0.0000000055 26.0002193398 -14.9612577554 -155.0443387464 0.03 + 5 0.0000054718 -0.0000000172 26.0002193963 -14.9613038509 -155.0443387636 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443387636 a.u. +CENTER OF MASS: {-0.092125, -0.603150, -0.103919} ANGS +DIPOLE MOMENT: {-0.537106, 1.656981, -0.895684} (|D| = 1.958652) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0011568779 -0.0025905364 -0.0012310996 + -0.0000908620 -0.0003578949 0.0030845038 + 0.0003061815 0.0009865992 -0.0020347135 + 0.0011838861 0.0021863134 0.0003110085 + 0.0000022927 -0.0001178954 -0.0000006022 + -0.0001147641 -0.0000189305 -0.0000988304 + 0.0000070331 0.0000884333 0.0001485950 + -0.0000793437 -0.0001077655 -0.0000532968 + -0.0000575426 -0.0000683217 -0.0001255672 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0443387636 -1.837e-06 N 2.324e-04 Y 3.208e-04 Y 1.929e-03 N 3.194e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.1859 (Good) +-=# Increasing trust radius 2.0442e-02 -> 2.8909e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.9790e-01 5.2325e-01 4.1285e-01 ... 2.1326e-02 7.4942e-03 2.0883e-07 +-=# Hessian smallest eigenvalue is 2.08830e-07, adding 9.97912e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8909e-02 +-=# Cartesian Step Size: 1.1168e-03, Expected Delta-E: -6.1202e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.04e-03 <<< + >>> Purifying P... IDMP = 1.69e-06 <<< + >>> Purifying P... IDMP = 6.26e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008530431 -155.0443285143 26.0001970663 -14.9612094118 -155.0443285143 0.04 + 2 0.0002411509 -0.0000110101 26.0001972891 -14.9612116077 -155.0443395244 0.03 + 3 0.0000517466 -0.0000008706 26.0001975268 -14.9612321135 -155.0443403950 0.03 + 4 0.0000229938 +0.0000000192 26.0001974086 -14.9611981536 -155.0443403758 0.03 + 5 0.0000045832 +0.0000000086 26.0001975098 -14.9612246136 -155.0443403672 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443403672 a.u. +CENTER OF MASS: {-0.092452, -0.603589, -0.103121} ANGS +DIPOLE MOMENT: {-0.536177, 1.655846, -0.900970} (|D| = 1.959862) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013480824 -0.0028743353 -0.0012871657 + -0.0001725608 -0.0002996404 0.0030591660 + 0.0003397684 0.0008336998 -0.0020415331 + 0.0012448043 0.0023568876 0.0003302055 + 0.0000027238 -0.0000317520 0.0000856991 + -0.0000210992 0.0000264454 -0.0001062930 + 0.0000172200 0.0000943886 0.0000871646 + -0.0000250171 -0.0000852551 -0.0000517700 + -0.0000377605 -0.0000204371 -0.0000754718 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0443403672 -1.604e-06 N 1.345e-04 Y 2.195e-04 Y 1.117e-03 Y 1.770e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 2.6202 (Good) +-=# Increasing trust radius 2.8909e-02 -> 4.0884e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.2739e-01 4.9938e-01 4.1338e-01 ... 1.6740e-02 4.9705e-03 2.0880e-07 +-=# Hessian smallest eigenvalue is 2.08803e-07, adding 9.97912e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.0884e-02 +-=# Cartesian Step Size: 1.3881e-03, Expected Delta-E: -1.7314e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.97e-03 <<< + >>> Purifying P... IDMP = 6.04e-06 <<< + >>> Purifying P... IDMP = 7.30e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017094069 -155.0442976101 26.0001526030 -14.9610715455 -155.0442976101 0.04 + 2 0.0004328752 -0.0000421604 26.0001530614 -14.9610886243 -155.0443397705 0.03 + 3 0.0000833466 -0.0000031660 26.0001533329 -14.9611020641 -155.0443429365 0.03 + 4 0.0000430341 -0.0000000510 26.0001532783 -14.9610732657 -155.0443429875 0.03 + 5 0.0000088923 -0.0000000486 26.0001534159 -14.9611029098 -155.0443430360 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443430360 a.u. +CENTER OF MASS: {-0.092870, -0.603973, -0.101599} ANGS +DIPOLE MOMENT: {-0.534483, 1.651769, -0.911561} (|D| = 1.960857) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0015103239 -0.0030348731 -0.0012638711 + -0.0002101974 -0.0002039847 0.0028596321 + 0.0003548576 0.0006001780 -0.0019721095 + 0.0012456129 0.0024738264 0.0003322429 + -0.0000001032 0.0000549873 0.0001414984 + 0.0000810992 0.0000483433 -0.0000703293 + 0.0000136416 0.0000576599 0.0000009705 + 0.0000272928 -0.0000370823 -0.0000270554 + -0.0000018836 0.0000409472 -0.0000009809 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0443430360 -2.669e-06 N 1.158e-04 Y 1.679e-04 Y 1.388e-03 N 3.173e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5414 (Good) +-=# Increasing trust radius 4.0884e-02 -> 5.7818e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.3173e-01 4.9901e-01 4.1401e-01 ... 1.5060e-02 3.8305e-03 2.1771e-07 +-=# Hessian smallest eigenvalue is 2.17709e-07, adding 9.97823e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.7818e-02 +-=# Cartesian Step Size: 1.2277e-03, Expected Delta-E: -9.6009e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.51e-03 <<< + >>> Purifying P... IDMP = 3.59e-06 <<< + >>> Purifying P... IDMP = 2.29e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015097338 -155.0443147557 26.0001168622 -14.9610050465 -155.0443147557 0.04 + 2 0.0003704624 -0.0000277845 26.0001172376 -14.9609978619 -155.0443425403 0.03 + 3 0.0000660720 -0.0000020859 26.0001174899 -14.9610195603 -155.0443446262 0.03 + 4 0.0000396370 -0.0000000190 26.0001174062 -14.9609809546 -155.0443446452 0.03 + 5 0.0000078199 +0.0000000176 26.0001173629 -14.9610136356 -155.0443446276 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443446276 a.u. +CENTER OF MASS: {-0.092991, -0.603939, -0.100444} ANGS +DIPOLE MOMENT: {-0.533734, 1.646972, -0.920022} (|D| = 1.960568) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0014807405 -0.0028958004 -0.0011354141 + -0.0001677831 -0.0001593735 0.0026318507 + 0.0003352089 0.0004898191 -0.0018704355 + 0.0011733885 0.0024094127 0.0003042204 + -0.0000075375 0.0000671493 0.0000944718 + 0.0000941310 0.0000268967 -0.0000160878 + -0.0000030327 0.0000075216 -0.0000329940 + 0.0000364400 0.0000068066 -0.0000009591 + 0.0000199227 0.0000475692 0.0000253533 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0443446276 -1.592e-06 N 1.143e-04 Y 1.641e-04 Y 1.228e-03 N 2.466e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.6578 (Good) +-=# Increasing trust radius 5.7818e-02 -> 8.1767e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.4222e-01 5.0528e-01 4.1337e-01 ... 1.4058e-02 3.6912e-03 2.3981e-07 +-=# Hessian smallest eigenvalue is 2.39808e-07, adding 9.97602e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 8.1767e-02 +-=# Cartesian Step Size: 8.0130e-04, Expected Delta-E: -1.5524e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.76e-04 <<< + >>> Purifying P... IDMP = 5.09e-07 <<< + >>> Purifying P... IDMP = 4.45e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006219959 -155.0443404480 26.0001043656 -14.9610079560 -155.0443404480 0.04 + 2 0.0001465996 -0.0000040126 26.0001044878 -14.9610015726 -155.0443444606 0.03 + 3 0.0000199904 -0.0000003125 26.0001045845 -14.9610017526 -155.0443447731 0.03 + 4 0.0000135865 -0.0000000085 26.0001045888 -14.9609983487 -155.0443447816 0.03 + 5 0.0000022807 -0.0000000798 26.0001046647 -14.9610027664 -155.0443448614 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443448614 a.u. +CENTER OF MASS: {-0.092977, -0.603783, -0.100109} ANGS +DIPOLE MOMENT: {-0.533843, 1.644455, -0.922809} (|D| = 1.959795) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013741941 -0.0027029018 -0.0010231574 + -0.0001151935 -0.0001798195 0.0025095946 + 0.0003120062 0.0005176229 -0.0018093394 + 0.0011130732 0.0022990721 0.0002796573 + -0.0000131846 0.0000319275 0.0000245176 + 0.0000500278 0.0000030735 0.0000087919 + -0.0000159959 -0.0000201124 -0.0000238025 + 0.0000210049 0.0000223267 0.0000115839 + 0.0000224574 0.0000288126 0.0000221538 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0443448614 -2.338e-07 Y 6.333e-05 Y 8.913e-05 Y 8.013e-04 Y 1.387e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0443448614 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 8/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 1.954769 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.381e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397102e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0443448614 - - 6.333e-05 Y 8.913e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7460e-02, Expected Delta-E: 4.2986e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.65e-03 <<< + >>> Purifying P... IDMP = 9.02e-05 <<< + >>> Purifying P... IDMP = 1.14e-08 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0035298667 -155.0437820089 26.0002010974 -14.9614794969 -155.0437820089 0.04 + 2 0.0010103992 -0.0002194029 26.0001996748 -14.9609098196 -155.0440014118 0.03 + 3 0.0003143367 -0.0000162685 26.0001988640 -14.9616947017 -155.0440176804 0.03 + 4 0.0002104515 -0.0000007595 26.0001985226 -14.9609491782 -155.0440184398 0.03 + 5 0.0000369678 -0.0000002310 26.0001986417 -14.9612477044 -155.0440186708 0.03 + 6 0.0000107586 +0.0000000094 26.0001985335 -14.9612432741 -155.0440186614 0.03 + 7 0.0000025775 -0.0000001498 26.0001985226 -14.9612347551 -155.0440188112 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0440188112 a.u. +CENTER OF MASS: {-0.093109, -0.605857, -0.101598} ANGS +DIPOLE MOMENT: {-0.534159, 1.666002, -0.901181} (|D| = 1.967998) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0018786610 -0.0044377696 -0.0020434265 + -0.0003425308 -0.0005862040 0.0061247477 + 0.0003304252 0.0013248102 -0.0033834469 + 0.0016840140 0.0031890569 0.0002905732 + 0.0002759181 0.0000211422 0.0006846535 + -0.0000857591 0.0002265839 -0.0007439695 + 0.0004919780 0.0010773855 0.0001264261 + -0.0004214340 -0.0006843775 -0.0008825214 + -0.0000539469 -0.0001306248 -0.0001730316 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.465445e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0440188112 3.258e-04 N 9.641e-04 N 1.775e-03 N 1.799e-02 N 2.962e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7580 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5617e-01 4.1593e-01 3.4908e-01 ... 4.9954e-02 2.3004e-02 5.0547e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4458e-02, Expected Delta-E: 1.9102e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.26e-03 <<< + >>> Purifying P... IDMP = 1.43e-05 <<< + >>> Purifying P... IDMP = 3.23e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027072648 -155.0437362856 26.0002157956 -14.9612188811 -155.0437362856 0.04 + 2 0.0008075873 -0.0001228579 26.0002147170 -14.9612101222 -155.0438591435 0.03 + 3 0.0001475191 -0.0000099131 26.0002140800 -14.9612353899 -155.0438690567 0.03 + 4 0.0001006667 -0.0000003149 26.0002141558 -14.9612622763 -155.0438693715 0.03 + 5 0.0000250128 -0.0000000545 26.0002140546 -14.9612084545 -155.0438694261 0.03 + 6 0.0000055265 +0.0000000841 26.0002141119 -14.9612477082 -155.0438693420 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438693420 a.u. +CENTER OF MASS: {-0.093272, -0.606683, -0.103516} ANGS +DIPOLE MOMENT: {-0.531167, 1.672644, -0.893339} (|D| = 1.969246) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0023772772 -0.0050395709 -0.0018904646 + -0.0005574082 -0.0007335081 0.0057767922 + 0.0005390164 0.0009997234 -0.0031940396 + 0.0017067001 0.0035243400 0.0001962472 + 0.0003437795 0.0002686515 0.0009349097 + 0.0001628158 0.0004169893 -0.0008634580 + 0.0004920400 0.0010498147 -0.0000915711 + -0.0003074093 -0.0005638106 -0.0008876813 + -0.0000022589 0.0000773710 0.0000192658 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.133020e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0438693420 1.495e-04 N 9.167e-04 N 1.431e-03 N 1.446e-02 N 2.338e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7825 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5155e-01 4.1589e-01 3.4622e-01 ... 2.3003e-02 6.7982e-03 -1.2091e-02 +-=# Hessian smallest eigenvalue is -1.20905e-02, adding 1.21905e-02 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 9.2609e-02, Expected Delta-E: -1.6961e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.26e-02 <<< + >>> Purifying P... IDMP = 5.67e-03 <<< + >>> Purifying P... IDMP = 6.23e-05 <<< + >>> Purifying P... IDMP = 8.45e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0213675861 -155.0294324816 26.0007503388 -14.9695865412 -155.0294324816 0.04 + 2 0.0063524457 -0.0069608087 26.0007350215 -14.9602651282 -155.0363932903 0.03 + 3 0.0032383703 -0.0004959138 26.0007317746 -14.9672120134 -155.0368892041 0.03 + 4 0.0010810819 -0.0000528497 26.0007307499 -14.9616383640 -155.0369420538 0.03 + 5 0.0001673172 -0.0000101724 26.0007308241 -14.9630156467 -155.0369522262 0.03 + 6 0.0000249185 -0.0000002654 26.0007307678 -14.9629177979 -155.0369524916 0.03 + 7 0.0000109480 -0.0000001240 26.0007307404 -14.9629414823 -155.0369526156 0.03 + 8 0.0000040406 -0.0000000347 26.0007308145 -14.9629280621 -155.0369526503 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0369526503 a.u. +CENTER OF MASS: {-0.103502, -0.572621, -0.111391} ANGS +DIPOLE MOMENT: {-0.442532, 1.575720, -0.859224} (|D| = 1.848511) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0156853674 0.0075607958 -0.0058545213 + 0.0097120738 0.0040253664 0.0194261624 + -0.0125656488 0.0234047539 -0.0066441568 + 0.0032784271 -0.0117355384 -0.0011309544 + -0.0005104716 -0.0069192602 -0.0041731525 + -0.0073665199 -0.0056474941 -0.0005787073 + 0.0026425062 0.0074280967 0.0121639812 + -0.0064360930 -0.0063257923 -0.0018153040 + -0.0044396405 -0.0117909271 -0.0113933481 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.178285e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0369526503 6.917e-03 N 1.655e-02 N 2.289e-02 N 9.261e-02 N 1.360e-01 N +-=# Adjusting Trust Radius +-=# Step Quality: -40.7795 (Reject) +-=# Decreasing trust radius 2.0000e-01 -> 4.6305e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.6305e-02 +-=# Cartesian Step Size: 4.4619e-02, Expected Delta-E: -9.3711e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.69e-02 <<< + >>> Purifying P... IDMP = 2.16e-03 <<< + >>> Purifying P... IDMP = 7.78e-06 <<< + >>> Purifying P... IDMP = 1.19e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0106306718 -155.0405437864 26.0004796374 -14.9584500117 -155.0405437864 0.04 + 2 0.0032353323 -0.0019156525 26.0004822097 -14.9625363985 -155.0424594389 0.03 + 3 0.0009369079 -0.0001378552 26.0004822544 -14.9603230468 -155.0425972941 0.03 + 4 0.0006652463 -0.0000070933 26.0004830768 -14.9625241441 -155.0426043874 0.03 + 5 0.0000840378 -0.0000024336 26.0004826911 -14.9616544333 -155.0426068210 0.03 + 6 0.0000144539 -0.0000000723 26.0004826856 -14.9616955668 -155.0426068933 0.03 + 7 0.0000063724 +0.0000000102 26.0004827743 -14.9617023987 -155.0426068831 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0426068831 a.u. +CENTER OF MASS: {-0.097965, -0.591558, -0.107906} ANGS +DIPOLE MOMENT: {-0.488960, 1.632733, -0.876447} (|D| = 1.916523) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0055634671 0.0008449760 -0.0026684564 + 0.0041475668 0.0021797771 0.0114318250 + -0.0051485525 0.0097172466 -0.0047850926 + 0.0020759609 -0.0032330584 -0.0002536992 + 0.0000370734 -0.0026952250 -0.0016582410 + -0.0034179001 -0.0021393453 -0.0009760858 + 0.0013920532 0.0039096443 0.0056424773 + -0.0028396521 -0.0031231987 -0.0012397487 + -0.0018100175 -0.0054608110 -0.0054929804 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.170420e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0426068831 1.262e-03 N 7.305e-03 N 8.886e-03 N 4.462e-02 N 6.861e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -13.4719 (Reject) +-=# Decreasing trust radius 4.6305e-02 -> 2.2310e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.2310e-02 +-=# Cartesian Step Size: 2.1033e-02, Expected Delta-E: 7.3314e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.86e-02 <<< + >>> Purifying P... IDMP = 5.24e-04 <<< + >>> Purifying P... IDMP = 4.66e-07 <<< + >>> Purifying P... IDMP = 4.38e-13 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0048582723 -155.0431513081 26.0003070602 -14.9599739963 -155.0431513081 0.04 + 2 0.0015086220 -0.0005071348 26.0003080845 -14.9616565033 -155.0436584430 0.03 + 3 0.0004668772 -0.0000368904 26.0003077995 -14.9607266806 -155.0436953334 0.03 + 4 0.0003596069 -0.0000017638 26.0003083349 -14.9616954253 -155.0436970972 0.03 + 5 0.0000410320 -0.0000006435 26.0003080563 -14.9612700023 -155.0436977407 0.03 + 6 0.0000073100 -0.0000000400 26.0003081229 -14.9613143744 -155.0436977807 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0436977807 a.u. +CENTER OF MASS: {-0.095198, -0.601024, -0.106091} ANGS +DIPOLE MOMENT: {-0.512810, 1.658548, -0.885092} (|D| = 1.948626) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004321306 -0.0029732069 -0.0018574184 + 0.0012889384 0.0005252023 0.0074969145 + -0.0015824656 0.0040198853 -0.0035964314 + 0.0018076068 0.0010475286 -0.0000126079 + 0.0002272563 -0.0007026084 -0.0000289838 + -0.0011538149 -0.0004579333 -0.0010099559 + 0.0008169168 0.0020993628 0.0021250449 + -0.0011806505 -0.0014864107 -0.0009283024 + -0.0006559184 -0.0020718161 -0.0021882615 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.142057e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0436977807 1.716e-04 N 2.813e-03 N 3.790e-03 N 2.103e-02 N 3.396e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 23.4009 (Good) +-=# Increasing trust radius 2.2310e-02 -> 3.1551e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6730e-01 4.1629e-01 3.6177e-01 ... 4.5865e-02 2.2988e-02 1.7137e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.1551e-02 +-=# Cartesian Step Size: 1.7274e-02, Expected Delta-E: -1.5591e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.56e-03 <<< + >>> Purifying P... IDMP = 1.19e-04 <<< + >>> Purifying P... IDMP = 2.58e-08 <<< + >>> Purifying P... IDMP = 3.77e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0030474620 -155.0437082036 26.0002497299 -14.9603933368 -155.0437082036 0.04 + 2 0.0008145904 -0.0001644090 26.0002484969 -14.9614467451 -155.0438726126 0.03 + 3 0.0005701873 -0.0000111100 26.0002477396 -14.9603516004 -155.0438837226 0.03 + 4 0.0001478301 -0.0000015772 26.0002483842 -14.9611965730 -155.0438852997 0.03 + 5 0.0000296507 -0.0000002013 26.0002481719 -14.9610011894 -155.0438855011 0.03 + 6 0.0000044377 -0.0000002663 26.0002481673 -14.9610222794 -155.0438857674 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438857674 a.u. +CENTER OF MASS: {-0.094919, -0.602400, -0.108687} ANGS +DIPOLE MOMENT: {-0.510052, 1.653822, -0.894100} (|D| = 1.947998) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0010663419 -0.0026048165 -0.0002105371 + 0.0004551058 0.0001711071 0.0014254053 + -0.0002295001 0.0010963879 -0.0008926812 + 0.0010134999 0.0014894669 -0.0000831719 + -0.0000852787 0.0001232366 0.0000332968 + 0.0000638698 0.0001258029 -0.0004138538 + 0.0001030576 0.0001968846 0.0005510650 + -0.0000830445 -0.0001175529 0.0001915312 + -0.0001713733 -0.0004805180 -0.0006010592 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.904483e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0438857674 -1.880e-04 N 6.132e-04 N 8.757e-04 N 1.727e-02 N 2.648e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2058 (Good) +-=# Increasing trust radius 3.1551e-02 -> 4.4619e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6043e-01 4.1640e-01 3.5078e-01 ... 4.6014e-02 2.2983e-02 1.3675e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.4619e-02 +-=# Cartesian Step Size: 6.6461e-03, Expected Delta-E: 1.0444e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.33e-03 <<< + >>> Purifying P... IDMP = 7.53e-06 <<< + >>> Purifying P... IDMP = 8.36e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014283560 -155.0438460344 26.0002404758 -14.9609740876 -155.0438460344 0.04 + 2 0.0004392780 -0.0000302478 26.0002407810 -14.9612263554 -155.0438762822 0.03 + 3 0.0001545780 -0.0000022562 26.0002407768 -14.9609510333 -155.0438785384 0.03 + 4 0.0000636512 -0.0000001278 26.0002409052 -14.9612000606 -155.0438786662 0.03 + 5 0.0000063087 -0.0000000573 26.0002409246 -14.9611162205 -155.0438787236 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438787236 a.u. +CENTER OF MASS: {-0.095221, -0.602693, -0.109590} ANGS +DIPOLE MOMENT: {-0.508405, 1.656109, -0.892326} (|D| = 1.948697) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0008696745 -0.0015680196 -0.0000934858 + 0.0000441121 -0.0001413287 0.0008711181 + 0.0001939495 0.0004856359 -0.0007067096 + 0.0006407945 0.0011799358 -0.0000631579 + -0.0001090163 0.0000862055 -0.0000325705 + 0.0001383549 0.0000926200 -0.0001655889 + -0.0000455066 -0.0000872269 0.0001345814 + 0.0000212579 -0.0000529963 0.0001112582 + -0.0000142677 0.0000051787 -0.0000554477 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.158315e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0438787236 7.044e-06 N 2.401e-04 Y 3.211e-04 Y 6.646e-03 N 1.085e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.6744 (Okay) +-=# Keeping trust radius at 4.4619e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7263e-01 4.2692e-01 3.6599e-01 ... 4.0824e-02 2.2756e-02 7.6226e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.4619e-02 +-=# Cartesian Step Size: 3.5698e-03, Expected Delta-E: 8.4753e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.14e-03 <<< + >>> Purifying P... IDMP = 1.61e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010334675 -155.0438568194 26.0002348607 -14.9610285258 -155.0438568194 0.04 + 2 0.0002960635 -0.0000132696 26.0002352678 -14.9611184472 -155.0438700889 0.03 + 3 0.0000815377 -0.0000010258 26.0002353421 -14.9609831750 -155.0438711147 0.03 + 4 0.0000425734 -0.0000000123 26.0002353749 -14.9611187482 -155.0438711270 0.03 + 5 0.0000040039 -0.0000000142 26.0002353533 -14.9610621571 -155.0438711412 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438711412 a.u. +CENTER OF MASS: {-0.095745, -0.602880, -0.110208} ANGS +DIPOLE MOMENT: {-0.506544, 1.657242, -0.890832} (|D| = 1.948492) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0006031753 -0.0009939690 -0.0001675350 + -0.0000900283 -0.0001913593 0.0009295252 + 0.0002531076 0.0001937137 -0.0007810867 + 0.0004337072 0.0009510327 -0.0000357168 + -0.0000476064 -0.0000152547 -0.0000372413 + 0.0000708344 0.0000203638 -0.0000302395 + -0.0000946016 -0.0000846318 -0.0000190755 + 0.0000485742 0.0000353047 0.0000529458 + 0.0000291873 0.0000848020 0.0000884207 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.041323e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0438711412 7.582e-06 N 1.091e-04 Y 1.261e-04 Y 3.570e-03 N 6.236e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8946 (Good) +-=# Increasing trust radius 4.4619e-02 -> 6.3101e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.1892e-01 4.4311e-01 4.1920e-01 ... 2.6453e-02 1.8843e-02 3.2335e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 6.3101e-02 +-=# Cartesian Step Size: 2.2691e-03, Expected Delta-E: 4.1169e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.42e-03 <<< + >>> Purifying P... IDMP = 2.49e-06 <<< + >>> Purifying P... IDMP = 1.26e-11 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011235780 -155.0438498300 26.0002228969 -14.9610165399 -155.0438498300 0.04 + 2 0.0002764396 -0.0000167292 26.0002235802 -14.9610793089 -155.0438665592 0.03 + 3 0.0000649425 -0.0000012429 26.0002236585 -14.9609549121 -155.0438678021 0.03 + 4 0.0000527341 -0.0000000286 26.0002237629 -14.9610931397 -155.0438678307 0.03 + 5 0.0000039206 -0.0000000186 26.0002237665 -14.9610274974 -155.0438678493 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438678493 a.u. +CENTER OF MASS: {-0.096634, -0.603117, -0.110660} ANGS +DIPOLE MOMENT: {-0.503932, 1.657608, -0.890579} (|D| = 1.948010) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003639138 -0.0006511039 -0.0003271544 + -0.0001500953 -0.0001747991 0.0011052366 + 0.0002277196 0.0001091475 -0.0008347774 + 0.0003057854 0.0007617156 -0.0000155985 + 0.0000225511 -0.0000951719 -0.0000200628 + -0.0000339395 -0.0000487917 0.0000791053 + -0.0000822605 -0.0000462068 -0.0000757998 + 0.0000448067 0.0000571608 -0.0000051547 + 0.0000293419 0.0000880529 0.0000942054 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.277804e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0438678493 3.292e-06 N 1.859e-04 Y 3.175e-04 Y 2.269e-03 N 4.173e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7996 (Good) +-=# Increasing trust radius 6.3101e-02 -> 8.9238e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.0652e-01 4.5425e-01 4.1067e-01 ... 2.4489e-02 7.8996e-03 2.4712e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 8.9238e-02 +-=# Cartesian Step Size: 1.7241e-03, Expected Delta-E: 9.5513e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.73e-03 <<< + >>> Purifying P... IDMP = 9.11e-06 <<< + >>> Purifying P... IDMP = 1.66e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017547753 -155.0438154395 26.0001904091 -14.9609516927 -155.0438154395 0.04 + 2 0.0004491838 -0.0000487243 26.0001917887 -14.9610213842 -155.0438641637 0.03 + 3 0.0000976946 -0.0000036762 26.0001920486 -14.9608547167 -155.0438678399 0.03 + 4 0.0000916158 -0.0000000804 26.0001922460 -14.9610609499 -155.0438679204 0.03 + 5 0.0000069651 -0.0000000512 26.0001922611 -14.9609504443 -155.0438679716 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438679716 a.u. +CENTER OF MASS: {-0.098268, -0.603658, -0.110980} ANGS +DIPOLE MOMENT: {-0.499502, 1.656697, -0.893191} (|D| = 1.947290) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001834518 -0.0005117124 -0.0005056734 + -0.0001655940 -0.0001045013 0.0012668852 + 0.0001467369 0.0001008489 -0.0008669686 + 0.0002431378 0.0006408483 0.0000087480 + 0.0000868491 -0.0001333479 0.0000302696 + -0.0001166086 -0.0000966722 0.0001621259 + -0.0000358108 0.0000128266 -0.0000655335 + 0.0000233107 0.0000613827 -0.0000482193 + 0.0000014361 0.0000303298 0.0000183675 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.594215e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0438679716 -1.223e-07 Y 2.820e-04 Y 4.084e-04 Y 1.724e-03 N 3.239e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: -0.1281 (Poor) +-=# Decreasing trust radius 8.9238e-02 -> 4.4619e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9830e-01 4.5049e-01 4.1172e-01 ... 2.4409e-02 4.4759e-03 2.3010e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.4619e-02 +-=# Cartesian Step Size: 1.3703e-03, Expected Delta-E: 5.1411e-08 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.79e-03 <<< + >>> Purifying P... IDMP = 1.04e-05 <<< + >>> Purifying P... IDMP = 2.05e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0018566342 -155.0438102613 26.0001476461 -14.9608833225 -155.0438102613 0.04 + 2 0.0004663780 -0.0000544932 26.0001489787 -14.9609760447 -155.0438647546 0.03 + 3 0.0001033316 -0.0000041368 26.0001493036 -14.9607988383 -155.0438688914 0.03 + 4 0.0000980976 -0.0000001063 26.0001495626 -14.9610193752 -155.0438689976 0.03 + 5 0.0000085527 -0.0000000094 26.0001494205 -14.9609012855 -155.0438690071 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438690071 a.u. +CENTER OF MASS: {-0.099891, -0.604281, -0.110897} ANGS +DIPOLE MOMENT: {-0.494909, 1.654404, -0.898626} (|D| = 1.946668) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002145087 -0.0006184386 -0.0005059358 + -0.0001172411 -0.0000540818 0.0011901262 + 0.0000892177 0.0001385859 -0.0007955645 + 0.0002739284 0.0006502558 0.0000163212 + 0.0000885984 -0.0000986105 0.0000621328 + -0.0001088114 -0.0000733771 0.0001532237 + 0.0000013013 0.0000144310 -0.0000422552 + 0.0000056564 0.0000369613 -0.0000452147 + -0.0000181432 0.0000042707 -0.0000328349 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.569414e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0438690071 -1.035e-06 N 2.341e-04 Y 3.377e-04 Y 1.370e-03 N 3.166e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: -20.1413 (Reject) +-=# Decreasing trust radius 4.4619e-02 -> 1.2000e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9857e-01 4.3362e-01 4.1278e-01 ... 2.4433e-02 3.8898e-03 2.1295e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.2000e-03 +-=# Cartesian Step Size: 8.8060e-04, Expected Delta-E: 1.2583e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.51e-03 <<< + >>> Purifying P... IDMP = 3.44e-06 <<< + >>> Purifying P... IDMP = 2.31e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011648569 -155.0438483904 26.0001202555 -14.9608653774 -155.0438483904 0.04 + 2 0.0002791432 -0.0000195241 26.0001208705 -14.9609185048 -155.0438679145 0.03 + 3 0.0000577214 -0.0000014988 26.0001210138 -14.9608335294 -155.0438694134 0.03 + 4 0.0000521036 -0.0000000334 26.0001211461 -14.9609455001 -155.0438694468 0.03 + 5 0.0000059588 +0.0000000301 26.0001209948 -14.9608804578 -155.0438694166 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438694166 a.u. +CENTER OF MASS: {-0.100635, -0.604640, -0.110408} ANGS +DIPOLE MOMENT: {-0.492586, 1.651640, -0.904229} (|D| = 1.946326) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003695386 -0.0008165805 -0.0003457252 + -0.0000522172 -0.0000547647 0.0009894901 + 0.0000767119 0.0001783694 -0.0007027972 + 0.0003532818 0.0007337458 0.0000018145 + 0.0000440477 -0.0000312718 0.0000520909 + -0.0000400234 -0.0000144944 0.0000763487 + 0.0000040899 -0.0000100376 -0.0000162133 + 0.0000010704 0.0000130921 -0.0000166322 + -0.0000174166 0.0000019422 -0.0000383797 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0438694166 -4.095e-07 Y 9.815e-05 Y 1.445e-04 Y 8.806e-04 Y 2.003e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: -3.2546 (Reject) +-=# Decreasing trust radius 1.2000e-03 -> 1.2000e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9866e-01 4.2556e-01 4.1280e-01 ... 2.4410e-02 4.3485e-03 1.9232e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.2000e-03 +-=# Cartesian Step Size: 4.3484e-04, Expected Delta-E: 1.1518e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.17e-04 <<< + >>> Purifying P... IDMP = 6.35e-07 <<< + >>> Purifying P... IDMP = 8.30e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006497237 -155.0438638280 26.0001114444 -14.9608871495 -155.0438638280 0.04 + 2 0.0001699952 -0.0000052223 26.0001114319 -14.9608904764 -155.0438690503 0.03 + 3 0.0000426909 -0.0000004066 26.0001115279 -14.9608996989 -155.0438694569 0.03 + 4 0.0000214110 -0.0000000119 26.0001115052 -14.9608790068 -155.0438694688 0.03 + 5 0.0000045028 -0.0000002178 26.0001114995 -14.9608976004 -155.0438696867 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438696867 a.u. +CENTER OF MASS: {-0.100622, -0.604710, -0.109687} ANGS +DIPOLE MOMENT: {-0.492490, 1.649054, -0.908810} (|D| = 1.946243) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0005107729 -0.0009758701 -0.0001783748 + 0.0000036600 -0.0000854776 0.0008248026 + 0.0000791786 0.0002302401 -0.0006325250 + 0.0004236202 0.0008102190 -0.0000200346 + -0.0000019998 0.0000180800 0.0000224149 + 0.0000194861 0.0000310814 -0.0000061690 + -0.0000043202 -0.0000298321 0.0000059358 + -0.0000006053 -0.0000062410 0.0000084210 + -0.0000082423 0.0000078055 -0.0000244774 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0438696867 -2.700e-07 Y 3.769e-05 Y 5.760e-05 Y 4.348e-04 Y 7.517e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0438696867 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 9/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 2.094395 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.412e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.402003e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0438696867 - - 3.769e-05 Y 5.760e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7627e-02, Expected Delta-E: 2.5932e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.53e-03 <<< + >>> Purifying P... IDMP = 8.57e-05 <<< + >>> Purifying P... IDMP = 1.02e-08 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0039722660 -155.0434726244 26.0001291000 -14.9612084780 -155.0434726244 0.04 + 2 0.0012746857 -0.0002236689 26.0001291822 -14.9607451497 -155.0436962933 0.03 + 3 0.0002765473 -0.0000168890 26.0001289974 -14.9614359851 -155.0437131824 0.03 + 4 0.0002073566 -0.0000006921 26.0001287449 -14.9607444137 -155.0437138744 0.03 + 5 0.0000360057 -0.0000002041 26.0001288222 -14.9610500935 -155.0437140786 0.03 + 6 0.0000105691 +0.0000000117 26.0001286917 -14.9610373936 -155.0437140669 0.03 + 7 0.0000025000 +0.0000003402 26.0001287400 -14.9610294501 -155.0437137266 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0437137266 a.u. +CENTER OF MASS: {-0.100513, -0.606790, -0.110623} ANGS +DIPOLE MOMENT: {-0.492562, 1.669702, -0.889111} (|D| = 1.954748) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0014397936 -0.0028936352 -0.0007403664 + -0.0001486264 -0.0005415582 0.0042552769 + 0.0001694629 0.0008533734 -0.0021911644 + 0.0010934741 0.0019466211 -0.0001258946 + 0.0002894734 0.0001289295 0.0006866879 + -0.0000231963 0.0002625750 -0.0009115373 + 0.0005278534 0.0010579685 0.0001023066 + -0.0004179885 -0.0007043487 -0.0009001388 + -0.0000506641 -0.0001099216 -0.0001751688 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.495391e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0437137266 1.557e-04 N 9.031e-04 N 1.548e-03 N 1.765e-02 N 3.001e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.6004 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5571e-01 4.1600e-01 3.4786e-01 ... 4.9955e-02 2.3000e-02 5.2828e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.4773e-02, Expected Delta-E: 8.9854e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.05e-03 <<< + >>> Purifying P... IDMP = 1.21e-05 <<< + >>> Purifying P... IDMP = 2.26e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0031024587 -155.0435265992 26.0001437902 -14.9610528657 -155.0435265992 0.04 + 2 0.0009948926 -0.0001298580 26.0001430461 -14.9610632473 -155.0436564572 0.03 + 3 0.0001473714 -0.0000106390 26.0001426659 -14.9610626179 -155.0436670962 0.03 + 4 0.0000853327 -0.0000003515 26.0001427534 -14.9611026977 -155.0436674477 0.03 + 5 0.0000236627 -0.0000000400 26.0001426591 -14.9610496763 -155.0436674877 0.03 + 6 0.0000055091 -0.0000000427 26.0001426188 -14.9610827296 -155.0436675304 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0436675304 a.u. +CENTER OF MASS: {-0.100291, -0.607284, -0.112192} ANGS +DIPOLE MOMENT: {-0.490465, 1.674826, -0.881140} (|D| = 1.954995) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0019977312 -0.0037388077 -0.0004242770 + -0.0003206813 -0.0006433407 0.0039736855 + 0.0002957041 0.0005138574 -0.0020039150 + 0.0011944532 0.0023541350 -0.0002531453 + 0.0003509402 0.0004596842 0.0009061092 + 0.0002161161 0.0004783360 -0.0011684838 + 0.0005517045 0.0010507662 -0.0001405572 + -0.0003190066 -0.0005699286 -0.0009185940 + 0.0000284995 0.0000953026 0.0000291780 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.152801e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0436675304 4.620e-05 N 9.461e-04 N 1.204e-03 N 1.477e-02 N 2.303e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.5141 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5164e-01 4.1584e-01 3.4620e-01 ... 2.3198e-02 1.3311e-02 -6.9500e-03 +-=# Hessian smallest eigenvalue is -6.94999e-03, adding 7.04999e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 6.6405e-02, Expected Delta-E: -2.9788e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.55e-02 <<< + >>> Purifying P... IDMP = 1.67e-03 <<< + >>> Purifying P... IDMP = 4.39e-06 <<< + >>> Purifying P... IDMP = 4.69e-11 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0159789614 -155.0385093721 26.0007704533 -14.9643029813 -155.0385093721 0.04 + 2 0.0049863416 -0.0031469179 26.0007762444 -14.9600275267 -155.0416562900 0.03 + 3 0.0011570238 -0.0002375440 26.0007795536 -14.9626323609 -155.0418938340 0.03 + 4 0.0007827624 -0.0000116239 26.0007796862 -14.9600037361 -155.0419054579 0.03 + 5 0.0001118842 -0.0000039322 26.0007804024 -14.9610544556 -155.0419093901 0.03 + 6 0.0000188725 -0.0000000945 26.0007804183 -14.9609851786 -155.0419094846 0.03 + 7 0.0000057797 +0.0000000377 26.0007805178 -14.9609859176 -155.0419094468 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0419094468 a.u. +CENTER OF MASS: {-0.103307, -0.584629, -0.122411} ANGS +DIPOLE MOMENT: {-0.459566, 1.607014, -0.846704} (|D| = 1.873660) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0091706354 0.0087609790 -0.0056878265 + 0.0047896747 0.0021018605 0.0084344090 + -0.0052001114 0.0108194819 -0.0028049055 + -0.0006363374 -0.0086674255 0.0009644705 + -0.0001647827 -0.0038528853 -0.0015421832 + -0.0037984243 -0.0026689226 0.0014721525 + 0.0011409367 0.0040146173 0.0071719733 + -0.0030766666 -0.0039575186 -0.0013436844 + -0.0022249296 -0.0065501895 -0.0066644088 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.156931e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0419094468 1.758e-03 N 9.003e-03 N 1.120e-02 N 6.640e-02 N 1.057e-01 N +-=# Adjusting Trust Radius +-=# Step Quality: -5.9020 (Reject) +-=# Decreasing trust radius 1.0000e-01 -> 3.3202e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.3202e-02 +-=# Cartesian Step Size: 3.2816e-02, Expected Delta-E: -1.9666e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.20e-02 <<< + >>> Purifying P... IDMP = 6.08e-04 <<< + >>> Purifying P... IDMP = 6.25e-07 <<< + >>> Purifying P... IDMP = 8.05e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0081271017 -155.0425911678 26.0004964366 -14.9591708665 -155.0425911678 0.04 + 2 0.0025862769 -0.0008594700 26.0004960397 -14.9612866541 -155.0434506378 0.03 + 3 0.0004654319 -0.0000636643 26.0004954407 -14.9604213753 -155.0435143021 0.03 + 4 0.0003568505 -0.0000026813 26.0004958081 -14.9614330055 -155.0435169834 0.03 + 5 0.0000746953 -0.0000006750 26.0004955381 -14.9609163476 -155.0435176584 0.03 + 6 0.0000091190 -0.0000000340 26.0004955609 -14.9609821319 -155.0435176923 0.03 + 7 0.0000035126 -0.0000001641 26.0004956101 -14.9609800878 -155.0435178564 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0435178564 a.u. +CENTER OF MASS: {-0.101500, -0.597471, -0.117260} ANGS +DIPOLE MOMENT: {-0.475233, 1.646160, -0.864804} (|D| = 1.919264) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0028531484 0.0013074685 -0.0019603777 + 0.0018384150 0.0008155259 0.0053843954 + -0.0020710856 0.0045737051 -0.0021551205 + 0.0002780248 -0.0022117914 0.0003002027 + 0.0001165583 -0.0012024775 -0.0002724266 + -0.0015374007 -0.0008158469 -0.0003687627 + 0.0008064269 0.0023079744 0.0030493734 + -0.0013927036 -0.0019697115 -0.0010019544 + -0.0008913844 -0.0028048402 -0.0029753323 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.156443e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0435178564 1.497e-04 N 3.711e-03 N 4.478e-03 N 3.282e-02 N 5.281e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -0.7611 (Poor) +-=# Decreasing trust radius 3.3202e-02 -> 1.6601e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6412e-01 4.1611e-01 3.5810e-01 ... 4.7431e-02 2.3018e-02 2.8338e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.6601e-02 +-=# Cartesian Step Size: 1.6853e-02, Expected Delta-E: -3.0303e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.15e-02 <<< + >>> Purifying P... IDMP = 2.10e-04 <<< + >>> Purifying P... IDMP = 8.06e-08 <<< + >>> Purifying P... IDMP = 4.02e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0035296944 -155.0436671301 26.0003729800 -14.9601194882 -155.0436671301 0.04 + 2 0.0007611743 -0.0001789175 26.0003710249 -14.9615054238 -155.0438460476 0.03 + 3 0.0005640893 -0.0000115419 26.0003704790 -14.9603188576 -155.0438575895 0.03 + 4 0.0001959864 -0.0000014829 26.0003709889 -14.9612306622 -155.0438590725 0.03 + 5 0.0000301972 -0.0000002110 26.0003707505 -14.9610231666 -155.0438592835 0.03 + 6 0.0000066905 -0.0000000076 26.0003707913 -14.9610275558 -155.0438592910 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438592910 a.u. +CENTER OF MASS: {-0.100176, -0.600385, -0.118180} ANGS +DIPOLE MOMENT: {-0.476975, 1.646345, -0.876073} (|D| = 1.924957) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005932427 0.0002932550 0.0000894395 + 0.0005145290 0.0003700387 -0.0009294241 + -0.0004578596 0.0005903793 0.0007482437 + -0.0002678922 -0.0008331597 0.0000661187 + -0.0000815332 0.0000563927 0.0000107727 + -0.0001671031 0.0000831677 -0.0001451594 + 0.0000542287 0.0000082827 0.0005540714 + -0.0000897394 -0.0001482346 0.0001920114 + -0.0000978753 -0.0004201233 -0.0005860715 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.915524e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0438592910 -3.414e-04 N 5.217e-04 N 8.058e-04 N 1.685e-02 N 2.749e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1267 (Good) +-=# Increasing trust radius 1.6601e-02 -> 2.3478e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5983e-01 4.1675e-01 3.5089e-01 ... 4.7420e-02 2.3015e-02 2.4646e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.3478e-02 +-=# Cartesian Step Size: 5.1122e-03, Expected Delta-E: -1.7726e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.86e-03 <<< + >>> Purifying P... IDMP = 4.79e-06 <<< + >>> Purifying P... IDMP = 3.61e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015368823 -155.0438563380 26.0003669283 -14.9609994448 -155.0438563380 0.04 + 2 0.0004691822 -0.0000220618 26.0003673058 -14.9612343335 -155.0438783998 0.03 + 3 0.0000804605 -0.0000016795 26.0003673414 -14.9610547790 -155.0438800793 0.03 + 4 0.0000647119 -0.0000000931 26.0003675441 -14.9612521957 -155.0438801724 0.03 + 5 0.0000037157 +0.0000000174 26.0003673763 -14.9611656933 -155.0438801551 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438801551 a.u. +CENTER OF MASS: {-0.099981, -0.600761, -0.118011} ANGS +DIPOLE MOMENT: {-0.479421, 1.648431, -0.875422} (|D| = 1.927053) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005247329 0.0008496238 0.0001457018 + 0.0001011737 0.0000896135 -0.0012201319 + -0.0001390035 -0.0001057804 0.0008298180 + -0.0004538068 -0.0008853571 0.0000850639 + -0.0000492284 0.0000659316 0.0000837988 + 0.0000418287 0.0000893352 -0.0000457872 + -0.0000695933 -0.0001453509 0.0001108903 + 0.0000135645 0.0000139612 0.0001227627 + 0.0000303261 0.0000280257 -0.0001121194 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.164278e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0438801551 -2.086e-05 N 1.657e-04 Y 2.322e-04 Y 5.112e-03 N 7.974e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1770 (Good) +-=# Increasing trust radius 2.3478e-02 -> 3.3202e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.0954e-01 4.3984e-01 4.0327e-01 ... 3.4809e-02 2.3002e-02 1.0290e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.3202e-02 +-=# Cartesian Step Size: 3.1414e-03, Expected Delta-E: -1.2438e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.05e-03 <<< + >>> Purifying P... IDMP = 1.50e-06 <<< + >>> Purifying P... IDMP = 4.80e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014204818 -155.0438693901 26.0003703028 -14.9610713698 -155.0438693901 0.04 + 2 0.0004230465 -0.0000231229 26.0003712467 -14.9611452582 -155.0438925131 0.03 + 3 0.0000616887 -0.0000017691 26.0003715525 -14.9611236369 -155.0438942822 0.03 + 4 0.0000146208 -0.0000000398 26.0003715597 -14.9611503594 -155.0438943220 0.03 + 5 0.0000040325 -0.0000000778 26.0003715619 -14.9611358665 -155.0438943998 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438943998 a.u. +CENTER OF MASS: {-0.099835, -0.600938, -0.117086} ANGS +DIPOLE MOMENT: {-0.483241, 1.648003, -0.877512} (|D| = 1.928591) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005275301 0.0013175068 0.0001046343 + -0.0000949679 -0.0000238857 -0.0011259329 + -0.0000098728 -0.0005091506 0.0007552342 + -0.0005906748 -0.0010006809 0.0001229431 + 0.0000165522 -0.0000028224 0.0001078887 + 0.0001129784 0.0000568076 0.0000223673 + -0.0001122592 -0.0001506776 -0.0001245221 + 0.0000788536 0.0001021196 0.0000321333 + 0.0000718604 0.0002107827 0.0001052545 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.078183e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0438943998 -1.424e-05 N 1.828e-04 Y 2.108e-04 Y 3.141e-03 N 5.039e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1453 (Good) +-=# Increasing trust radius 3.3202e-02 -> 4.6955e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 8.4154e-01 4.9816e-01 4.1773e-01 ... 2.3112e-02 9.2341e-03 5.2776e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.6955e-02 +-=# Cartesian Step Size: 2.9979e-03, Expected Delta-E: -1.5069e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.33e-03 <<< + >>> Purifying P... IDMP = 2.07e-05 <<< + >>> Purifying P... IDMP = 1.09e-09 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0033729786 -155.0437088316 26.0003626630 -14.9609588564 -155.0437088316 0.04 + 2 0.0008801953 -0.0001902644 26.0003652894 -14.9608895693 -155.0438990960 0.03 + 3 0.0003060389 -0.0000140722 26.0003664177 -14.9611512226 -155.0439131682 0.03 + 4 0.0001588909 -0.0000003772 26.0003662975 -14.9608072928 -155.0439135453 0.03 + 5 0.0000142023 -0.0000001788 26.0003664982 -14.9610090725 -155.0439137241 0.03 + 6 0.0000077036 -0.0000002602 26.0003664694 -14.9609739323 -155.0439139843 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439139843 a.u. +CENTER OF MASS: {-0.099498, -0.601238, -0.113042} ANGS +DIPOLE MOMENT: {-0.495051, 1.640868, -0.891532} (|D| = 1.931930) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005858411 0.0020170059 -0.0000396713 + -0.0002939579 -0.0000195307 -0.0006458066 + 0.0001048876 -0.0009897104 0.0005481773 + -0.0007573019 -0.0012400477 0.0001919912 + 0.0001485518 -0.0001758913 0.0000804161 + 0.0001454733 -0.0000262399 0.0001155439 + -0.0001172375 -0.0000681081 -0.0003811988 + 0.0001296611 0.0001514313 -0.0001554192 + 0.0000540824 0.0003510954 0.0002859685 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.312168e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0439139843 -1.958e-05 N 4.937e-04 N 7.102e-04 N 2.998e-03 N 5.208e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2997 (Good) +-=# Increasing trust radius 4.6955e-02 -> 6.6405e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 8.5563e-01 5.0247e-01 4.2461e-01 ... 2.3223e-02 3.7731e-03 5.8227e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 6.6405e-02 +-=# Cartesian Step Size: 2.2136e-03, Expected Delta-E: -1.2967e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.97e-03 <<< + >>> Purifying P... IDMP = 4.83e-05 <<< + >>> Purifying P... IDMP = 5.72e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0051434211 -155.0434802598 26.0002851012 -14.9608368559 -155.0434802598 0.04 + 2 0.0013143287 -0.0004168475 26.0002886631 -14.9605928200 -155.0438971073 0.03 + 3 0.0005234930 -0.0000303772 26.0002903146 -14.9610868759 -155.0439274846 0.03 + 4 0.0002291961 -0.0000009475 26.0002902216 -14.9605003520 -155.0439284321 0.03 + 5 0.0000249172 -0.0000003856 26.0002905136 -14.9608088612 -155.0439288177 0.03 + 6 0.0000118176 -0.0000000044 26.0002904315 -14.9607576798 -155.0439288221 0.03 + 7 0.0000037259 +0.0000002525 26.0002904697 -14.9607734886 -155.0439285696 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439285696 a.u. +CENTER OF MASS: {-0.099030, -0.601511, -0.106982} ANGS +DIPOLE MOMENT: {-0.508725, 1.624679, -0.917863} (|D| = 1.934129) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006573464 0.0023893465 -0.0001186991 + -0.0003459201 0.0001372987 -0.0005956424 + 0.0001640227 -0.0013372333 0.0005857689 + -0.0008453121 -0.0013945175 0.0002558725 + 0.0002031892 -0.0002526855 0.0000296451 + 0.0001223226 -0.0000767346 0.0001747374 + -0.0000988327 -0.0000359656 -0.0004817936 + 0.0001301195 0.0001681032 -0.0002123870 + 0.0000130603 0.0004023936 0.0003624943 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.631992e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0439285696 -1.459e-05 N 6.450e-04 N 1.001e-03 N 2.214e-03 N 3.820e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1248 (Good) +-=# Increasing trust radius 6.6405e-02 -> 9.3911e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 7.9325e-01 4.9703e-01 4.2743e-01 ... 2.3268e-02 3.2310e-03 6.4043e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 9.3911e-02 +-=# Cartesian Step Size: 8.9657e-04, Expected Delta-E: -5.5263e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.68e-03 <<< + >>> Purifying P... IDMP = 4.94e-06 <<< + >>> Purifying P... IDMP = 5.43e-11 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017771327 -155.0438879931 26.0002428215 -14.9608776302 -155.0438879931 0.04 + 2 0.0004536339 -0.0000448639 26.0002434379 -14.9607498846 -155.0439328570 0.03 + 3 0.0001853848 -0.0000031906 26.0002438284 -14.9609066039 -155.0439360476 0.03 + 4 0.0000714831 -0.0000001122 26.0002437593 -14.9607190570 -155.0439361597 0.03 + 5 0.0000124554 -0.0000000361 26.0002438435 -14.9608172880 -155.0439361959 0.03 + 6 0.0000037470 +0.0000003989 26.0002437736 -14.9607979552 -155.0439357970 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439357970 a.u. +CENTER OF MASS: {-0.098985, -0.601509, -0.105109} ANGS +DIPOLE MOMENT: {-0.509603, 1.615728, -0.929502} (|D| = 1.932420) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006500271 0.0020401797 -0.0000622538 + -0.0002810207 0.0001420368 -0.0009226229 + 0.0001262146 -0.0010707390 0.0007784990 + -0.0007635606 -0.0012936134 0.0002683664 + 0.0001333605 -0.0001385704 0.0000271139 + 0.0000973867 -0.0000435487 0.0001126941 + -0.0000803296 -0.0000566528 -0.0003640453 + 0.0001130336 0.0001143359 -0.0001318751 + 0.0000048883 0.0003065734 0.0002941222 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.594674e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0439357970 -7.227e-06 N 4.418e-04 N 7.393e-04 N 8.966e-04 Y 1.600e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.3078 (Good) +-=# Increasing trust radius 9.3911e-02 -> 1.3281e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.2932e-01 4.5141e-01 3.8016e-01 ... 2.1554e-02 4.0721e-03 5.5817e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.3281e-01 +-=# Cartesian Step Size: 1.4523e-03, Expected Delta-E: -4.5546e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.35e-03 <<< + >>> Purifying P... IDMP = 2.51e-06 <<< + >>> Purifying P... IDMP = 9.67e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008869880 -155.0439275855 26.0002111682 -14.9610462609 -155.0439275855 0.04 + 2 0.0002370690 -0.0000124177 26.0002107444 -14.9609053979 -155.0439400032 0.03 + 3 0.0001139198 -0.0000007905 26.0002106663 -14.9610018662 -155.0439407937 0.03 + 4 0.0000371309 -0.0000000680 26.0002106777 -14.9608935532 -155.0439408617 0.03 + 5 0.0000102853 -0.0000000213 26.0002107018 -14.9609457233 -155.0439408830 0.03 + 6 0.0000025019 +0.0000001462 26.0002106184 -14.9609319265 -155.0439407368 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439407368 a.u. +CENTER OF MASS: {-0.099124, -0.601286, -0.104395} ANGS +DIPOLE MOMENT: {-0.505159, 1.607236, -0.938310} (|D| = 1.928424) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006714828 0.0013780325 0.0000205907 + -0.0000697379 0.0000838566 -0.0013621677 + -0.0000399845 -0.0004008504 0.0010202905 + -0.0006042896 -0.0011435391 0.0002647960 + 0.0000092528 0.0000401359 0.0000240401 + 0.0000391786 0.0000176264 -0.0000039555 + -0.0000375793 -0.0000486535 -0.0000675298 + 0.0000421828 0.0000087923 0.0000067929 + -0.0000105071 0.0000646005 0.0000971418 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0439407368 -4.940e-06 N 8.604e-05 Y 9.923e-05 Y 1.452e-03 N 2.838e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0846 (Good) +-=# Increasing trust radius 1.3281e-01 -> 1.8782e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.0197e-01 4.4246e-01 3.6487e-01 ... 1.9854e-02 4.3373e-03 5.3028e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.8782e-01 +-=# Cartesian Step Size: 4.3728e-04, Expected Delta-E: -1.1672e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.49e-04 <<< + >>> Purifying P... IDMP = 1.73e-07 <<< + >>> Purifying P... IDMP = 5.21e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001492775 -155.0439422203 26.0002083617 -14.9609464760 -155.0439422203 0.04 + 2 0.0000304358 -0.0000002385 26.0002081383 -14.9609244553 -155.0439424588 0.03 + 3 0.0000065846 -0.0000000557 26.0002082130 -14.9609330657 -155.0439425145 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439425145 a.u. +CENTER OF MASS: {-0.099141, -0.601140, -0.104499} ANGS +DIPOLE MOMENT: {-0.503667, 1.606476, -0.938694} (|D| = 1.927587) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007043053 0.0013791128 0.0000154270 + 0.0000060815 0.0000832930 -0.0013765887 + -0.0001051394 -0.0003062299 0.0010369026 + -0.0006044831 -0.0011816250 0.0002656173 + 0.0000010325 0.0000283117 0.0000074967 + 0.0000131097 0.0000117986 0.0000009901 + -0.0000170980 -0.0000240890 -0.0000017643 + 0.0000157477 -0.0000018436 0.0000185448 + -0.0000135552 0.0000112709 0.0000333699 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0439425145 -1.778e-06 N 4.201e-05 Y 6.818e-05 Y 4.373e-04 Y 6.998e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.5230 (Good) +-=# Increasing trust radius 1.8782e-01 -> 2.6562e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9296e-01 4.1967e-01 3.8749e-01 ... 1.4930e-02 4.1338e-03 4.7878e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.6562e-01 +-=# Cartesian Step Size: 2.8973e-04, Expected Delta-E: -7.1538e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.91e-04 <<< + >>> Purifying P... IDMP = 2.74e-07 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002091658 -155.0439418704 26.0002126412 -14.9609258209 -155.0439418704 0.04 + 2 0.0000643014 -0.0000009458 26.0002124411 -14.9608994855 -155.0439428162 0.03 + 3 0.0000101072 -0.0000000671 26.0002123657 -14.9609216681 -155.0439428833 0.03 + 4 0.0000051897 +0.0000001452 26.0002124140 -14.9608982912 -155.0439427381 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439427381 a.u. +CENTER OF MASS: {-0.099118, -0.601017, -0.104803} ANGS +DIPOLE MOMENT: {-0.502386, 1.607133, -0.937653} (|D| = 1.927294) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007166378 0.0013925553 0.0000155566 + 0.0000449160 0.0001027491 -0.0013044659 + -0.0001428445 -0.0002750242 0.0010175580 + -0.0006027027 -0.0012073310 0.0002645293 + 0.0000120978 0.0000091852 -0.0000028041 + -0.0000069604 0.0000026446 -0.0000078422 + 0.0000031430 0.0000057636 0.0000299121 + -0.0000029853 -0.0000087459 0.0000075347 + -0.0000213057 -0.0000217921 -0.0000199846 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0439427381 -2.236e-07 Y 2.525e-05 Y 4.239e-05 Y 2.897e-04 Y 5.419e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0439427381 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 10/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 2.234021 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.430e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.399809e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0439427381 - - 2.525e-05 Y 4.239e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7700e-02, Expected Delta-E: 1.9767e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.29e-03 <<< + >>> Purifying P... IDMP = 7.97e-05 <<< + >>> Purifying P... IDMP = 9.35e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0045166349 -155.0437852494 26.0001607983 -14.9610133056 -155.0437852494 0.04 + 2 0.0013479370 -0.0002252786 26.0001632575 -14.9607932294 -155.0440105280 0.03 + 3 0.0002535761 -0.0000170683 26.0001639995 -14.9612071897 -155.0440275963 0.03 + 4 0.0001609482 -0.0000006506 26.0001641413 -14.9607340822 -155.0440282469 0.03 + 5 0.0000320975 -0.0000001178 26.0001642456 -14.9610094997 -155.0440283647 0.03 + 6 0.0000100110 -0.0000000098 26.0001641894 -14.9609653149 -155.0440283745 0.03 + 7 0.0000023931 +0.0000003459 26.0001641706 -14.9609621366 -155.0440280286 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0440280286 a.u. +CENTER OF MASS: {-0.099090, -0.603185, -0.105678} ANGS +DIPOLE MOMENT: {-0.501274, 1.628899, -0.917727} (|D| = 1.935668) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001445360 -0.0002824433 -0.0001468004 + -0.0000359464 -0.0004205482 0.0019224972 + 0.0000310519 0.0002680810 -0.0005336984 + -0.0000127999 -0.0001114022 -0.0000864028 + 0.0002762387 0.0002710192 0.0006605940 + -0.0002168860 0.0001024328 -0.0008616869 + 0.0005344750 0.0010680119 0.0000533965 + -0.0003844903 -0.0007679778 -0.0008737574 + -0.0000471122 -0.0001271748 -0.0001341396 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.483221e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0440280286 -8.551e-05 N 8.904e-04 N 1.471e-03 N 1.784e-02 N 2.975e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -4.3262 (Reject) +-=# Decreasing trust radius 1.0000e-01 -> 8.8500e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5532e-01 4.1522e-01 3.4775e-01 ... 4.9973e-02 2.3001e-02 5.1380e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 8.8500e-03 +-=# Cartesian Step Size: 9.5611e-03, Expected Delta-E: 4.6821e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.48e-03 <<< + >>> Purifying P... IDMP = 3.52e-05 <<< + >>> Purifying P... IDMP = 1.62e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0023561164 -155.0439092630 26.0001532767 -14.9611710011 -155.0439092630 0.04 + 2 0.0007008227 -0.0000716272 26.0001545622 -14.9610500043 -155.0439808902 0.03 + 3 0.0001389378 -0.0000052099 26.0001549942 -14.9613175309 -155.0439861001 0.03 + 4 0.0001010913 -0.0000002081 26.0001549684 -14.9610179272 -155.0439863082 0.03 + 5 0.0000182885 -0.0000000317 26.0001550050 -14.9611842119 -155.0439863399 0.03 + 6 0.0000052028 +0.0000000120 26.0001551209 -14.9611603340 -155.0439863279 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439863279 a.u. +CENTER OF MASS: {-0.099047, -0.604968, -0.105862} ANGS +DIPOLE MOMENT: {-0.502293, 1.643357, -0.906030} (|D| = 1.942630) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0010472711 -0.0021567379 -0.0000261524 + -0.0002345111 -0.0008138652 0.0041138411 + 0.0001887849 0.0006563088 -0.0016675871 + 0.0004547200 0.0009022399 -0.0003504106 + 0.0005177392 0.0006922624 0.0010787556 + -0.0000754761 0.0002918287 -0.0014626682 + 0.0007379897 0.0018108095 -0.0000977327 + -0.0005172555 -0.0012729535 -0.0015312360 + -0.0000247212 -0.0001098952 -0.0000568098 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.138599e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0439863279 4.170e-05 N 1.461e-03 N 2.376e-03 N 9.561e-03 N 1.708e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8907 (Good) +-=# Increasing trust radius 8.8500e-03 -> 1.2516e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5536e-01 4.1523e-01 3.4779e-01 ... 4.9855e-02 2.3001e-02 6.5943e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.2516e-02 +-=# Cartesian Step Size: 1.2710e-02, Expected Delta-E: -9.3332e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.89e-03 <<< + >>> Purifying P... IDMP = 9.96e-06 <<< + >>> Purifying P... IDMP = 1.24e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0024467172 -155.0440314685 26.0000880360 -14.9610261118 -155.0440314685 0.04 + 2 0.0007531551 -0.0000911206 26.0000884975 -14.9612024707 -155.0441225891 0.03 + 3 0.0001893668 -0.0000074468 26.0000888852 -14.9609000277 -155.0441300359 0.03 + 4 0.0001262896 -0.0000002632 26.0000891502 -14.9612450172 -155.0441302991 0.03 + 5 0.0000103883 -0.0000001274 26.0000891933 -14.9610797598 -155.0441304265 0.03 + 6 0.0000044457 -0.0000000609 26.0000891859 -14.9610925498 -155.0441304874 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0441304874 a.u. +CENTER OF MASS: {-0.099102, -0.604486, -0.107597} ANGS +DIPOLE MOMENT: {-0.497354, 1.642683, -0.901233} (|D| = 1.938553) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0009473840 -0.0017434646 0.0002416964 + -0.0001946206 -0.0006311179 0.0026331188 + 0.0001198461 0.0000495701 -0.0007546072 + 0.0002417104 0.0006575711 -0.0003496685 + 0.0004821850 0.0007288527 0.0009882252 + -0.0000557835 0.0003022747 -0.0014036235 + 0.0007528571 0.0013014224 -0.0002396789 + -0.0004337569 -0.0007659827 -0.0011547216 + 0.0000349469 0.0001008728 0.0000392626 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.121476e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0441304874 -1.442e-04 N 1.144e-03 N 1.577e-03 N 1.271e-02 N 1.870e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5446 (Good) +-=# Increasing trust radius 1.2516e-02 -> 1.7700e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5776e-01 4.1582e-01 3.6342e-01 ... 4.9928e-02 2.3012e-02 2.5772e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.7700e-02 +-=# Cartesian Step Size: 1.7793e-02, Expected Delta-E: -2.0240e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.36e-03 <<< + >>> Purifying P... IDMP = 3.62e-05 <<< + >>> Purifying P... IDMP = 2.01e-09 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0033811553 -155.0441268242 25.9999559718 -14.9613680331 -155.0441268242 0.04 + 2 0.0010886630 -0.0001892692 25.9999554627 -14.9614031583 -155.0443160935 0.03 + 3 0.0002879717 -0.0000151903 25.9999560899 -14.9610275355 -155.0443312838 0.03 + 4 0.0001649831 -0.0000005701 25.9999563221 -14.9614695163 -155.0443318539 0.03 + 5 0.0000326074 -0.0000001479 25.9999563108 -14.9612082688 -155.0443320018 0.03 + 6 0.0000066807 -0.0000000212 25.9999564010 -14.9612452049 -155.0443320230 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443320230 a.u. +CENTER OF MASS: {-0.099401, -0.601238, -0.111081} ANGS +DIPOLE MOMENT: {-0.488634, 1.628506, -0.896960} (|D| = 1.922325) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001269028 -0.0000391486 0.0000481729 + 0.0000237815 -0.0000589217 0.0002555837 + -0.0003140303 0.0000703390 0.0005283793 + -0.0003288096 -0.0007429748 0.0002558449 + 0.0002787093 0.0004622682 0.0003355918 + 0.0001098308 0.0001743571 -0.0006824123 + 0.0003243130 0.0007850436 0.0000714880 + -0.0002198552 -0.0004161832 -0.0005781295 + -0.0000008415 -0.0002347778 -0.0002345171 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.906368e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0443320230 -2.015e-04 N 6.401e-04 N 8.373e-04 N 1.779e-02 N 2.837e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9957 (Good) +-=# Increasing trust radius 1.7700e-02 -> 2.5032e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5825e-01 4.1584e-01 3.5964e-01 ... 4.7524e-02 2.2897e-02 2.9449e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.5032e-02 +-=# Cartesian Step Size: 1.4396e-02, Expected Delta-E: -7.9190e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.72e-03 <<< + >>> Purifying P... IDMP = 2.76e-05 <<< + >>> Purifying P... IDMP = 1.19e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0030454103 -155.0442810632 25.9998376841 -14.9613282112 -155.0442810632 0.04 + 2 0.0008960773 -0.0001210183 25.9998377329 -14.9616035212 -155.0444020816 0.03 + 3 0.0002602517 -0.0000094712 25.9998381723 -14.9610878171 -155.0444115528 0.03 + 4 0.0001504426 -0.0000004894 25.9998385873 -14.9615911336 -155.0444120422 0.03 + 5 0.0000231224 -0.0000001354 25.9998385453 -14.9613827409 -155.0444121775 0.03 + 6 0.0000050050 +0.0000000513 25.9998385840 -14.9613946417 -155.0444121262 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444121262 a.u. +CENTER OF MASS: {-0.098938, -0.598740, -0.114312} ANGS +DIPOLE MOMENT: {-0.488277, 1.620838, -0.889464} (|D| = 1.912244) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009997956 0.0023675857 -0.0003655789 + 0.0001264660 0.0001413022 -0.0019005075 + -0.0002968341 -0.0002952107 0.0016111328 + -0.0009679808 -0.0020227827 0.0007002127 + 0.0000124803 0.0000071389 -0.0000179371 + 0.0000774003 -0.0000146745 0.0000288460 + 0.0000113211 0.0000678884 0.0000534930 + -0.0000418442 -0.0002469978 -0.0001438995 + 0.0000792011 -0.0000042464 0.0000342394 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.165909e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0444121262 -8.010e-05 N 1.730e-04 Y 2.691e-04 Y 1.440e-02 N 2.327e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0115 (Good) +-=# Increasing trust radius 2.5032e-02 -> 3.5400e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5834e-01 4.1668e-01 3.5765e-01 ... 4.4585e-02 2.2323e-02 3.2379e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.5400e-02 +-=# Cartesian Step Size: 2.6159e-03, Expected Delta-E: -2.1867e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.17e-04 <<< + >>> Purifying P... IDMP = 5.91e-07 <<< + >>> Purifying P... IDMP = 2.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0004726772 -155.0444292011 25.9998308850 -14.9612204235 -155.0444292011 0.04 + 2 0.0001579764 -0.0000045556 25.9998313285 -14.9612592757 -155.0444337567 0.03 + 3 0.0000629615 -0.0000003418 25.9998314141 -14.9611750727 -155.0444340985 0.03 + 4 0.0000258407 -0.0000000475 25.9998315570 -14.9612580551 -155.0444341460 0.03 + 5 0.0000039868 +0.0000001496 25.9998315810 -14.9612233998 -155.0444339964 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444339964 a.u. +CENTER OF MASS: {-0.098622, -0.598716, -0.115081} ANGS +DIPOLE MOMENT: {-0.491538, 1.621978, -0.885635} (|D| = 1.912269) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011314364 0.0024151682 -0.0002789726 + 0.0001669352 0.0002718338 -0.0021189156 + -0.0003714228 -0.0006251563 0.0017156919 + -0.0010135464 -0.0020386805 0.0006924799 + 0.0000279991 -0.0000088423 -0.0000159874 + 0.0000163697 -0.0000343867 0.0000097664 + 0.0000094504 0.0000319825 -0.0000050401 + -0.0000239141 0.0000150321 -0.0000120336 + 0.0000566958 -0.0000269483 0.0000130113 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.080686e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0444339964 -2.187e-05 N 5.699e-05 Y 1.011e-04 Y 2.616e-03 N 3.675e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0002 (Good) +-=# Increasing trust radius 3.5400e-02 -> 5.0063e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5828e-01 4.5260e-01 3.5768e-01 ... 4.0651e-02 1.6016e-02 3.4995e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.0063e-02 +-=# Cartesian Step Size: 1.4700e-03, Expected Delta-E: -1.2990e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.57e-04 <<< + >>> Purifying P... IDMP = 6.12e-07 <<< + >>> Purifying P... IDMP = 6.90e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003212556 -155.0444435739 25.9998341798 -14.9611920471 -155.0444435739 0.04 + 2 0.0001064650 -0.0000026197 25.9998344917 -14.9612496761 -155.0444461936 0.03 + 3 0.0000533623 -0.0000001583 25.9998345038 -14.9611642647 -155.0444463518 0.03 + 4 0.0000199605 -0.0000000465 25.9998346517 -14.9612399151 -155.0444463983 0.03 + 5 0.0000020430 -0.0000002151 25.9998346583 -14.9612151512 -155.0444466134 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444466134 a.u. +CENTER OF MASS: {-0.098310, -0.598647, -0.115781} ANGS +DIPOLE MOMENT: {-0.495469, 1.623211, -0.881713} (|D| = 1.912516) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011697645 0.0023784791 -0.0002352708 + 0.0001276878 0.0003275149 -0.0022748490 + -0.0003355313 -0.0007181837 0.0018206930 + -0.0010263947 -0.0020402397 0.0006902958 + 0.0000172071 0.0000062470 -0.0000175200 + -0.0000084024 -0.0000133874 -0.0000040917 + 0.0000234744 -0.0000269680 -0.0000378573 + -0.0000044942 0.0000742890 0.0000402490 + 0.0000366925 0.0000122520 0.0000183495 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.297903e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0444466134 -1.262e-05 N 6.954e-05 Y 9.866e-05 Y 1.470e-03 N 2.063e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9713 (Good) +-=# Increasing trust radius 5.0063e-02 -> 7.0800e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5930e-01 4.5787e-01 4.0038e-01 ... 3.5821e-02 8.3056e-03 2.7208e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.0800e-02 +-=# Cartesian Step Size: 1.0518e-03, Expected Delta-E: -8.0714e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.08e-03 <<< + >>> Purifying P... IDMP = 1.64e-06 <<< + >>> Purifying P... IDMP = 8.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004663189 -155.0444496955 25.9998500064 -14.9612149140 -155.0444496955 0.04 + 2 0.0001429190 -0.0000047442 25.9998503665 -14.9612671299 -155.0444544397 0.03 + 3 0.0000625119 -0.0000003399 25.9998504641 -14.9611836620 -155.0444547796 0.03 + 4 0.0000291236 -0.0000000003 25.9998504771 -14.9612677297 -155.0444547800 0.03 + 5 0.0000032309 -0.0000000570 25.9998504428 -14.9612320806 -155.0444548370 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444548370 a.u. +CENTER OF MASS: {-0.097869, -0.598490, -0.116784} ANGS +DIPOLE MOMENT: {-0.501699, 1.624857, -0.875888} (|D| = 1.912862) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0012195234 0.0023312668 -0.0002160486 + 0.0000654724 0.0003746260 -0.0023303205 + -0.0002795951 -0.0007435664 0.0018435650 + -0.0010227068 -0.0020522006 0.0006950821 + 0.0000056423 0.0000244001 -0.0000141959 + -0.0000199299 0.0000050469 -0.0000081008 + 0.0000210096 -0.0000394092 -0.0000337920 + 0.0000137368 0.0000841837 0.0000565361 + -0.0000031500 0.0000156537 0.0000072719 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.607378e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0444548370 -8.224e-06 N 8.931e-05 Y 1.138e-04 Y 1.052e-03 Y 1.610e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0189 (Good) +-=# Increasing trust radius 7.0800e-02 -> 1.0013e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5878e-01 4.3966e-01 3.8794e-01 ... 3.3729e-02 7.4288e-03 2.2842e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0013e-01 +-=# Cartesian Step Size: 5.4162e-04, Expected Delta-E: -4.8616e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.28e-04 <<< + >>> Purifying P... IDMP = 4.38e-07 <<< + >>> Purifying P... IDMP = 3.38e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002833811 -155.0444581978 25.9998584269 -14.9612582826 -155.0444581978 0.04 + 2 0.0000787083 -0.0000015727 25.9998587166 -14.9613018579 -155.0444597705 0.03 + 3 0.0000397057 -0.0000000700 25.9998586193 -14.9612452536 -155.0444598405 0.03 + 4 0.0000159912 -0.0000000169 25.9998586926 -14.9612986887 -155.0444598574 0.03 + 5 0.0000025623 +0.0000002053 25.9998586288 -14.9612788798 -155.0444596521 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444596521 a.u. +CENTER OF MASS: {-0.097681, -0.598378, -0.117327} ANGS +DIPOLE MOMENT: {-0.504173, 1.625883, -0.872614} (|D| = 1.912888) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011997834 0.0023387667 -0.0002364777 + 0.0000637052 0.0003529381 -0.0023027361 + -0.0002486357 -0.0006975902 0.0018250594 + -0.0010228050 -0.0020615138 0.0007006321 + 0.0000064812 0.0000238537 -0.0000038103 + -0.0000118736 0.0000105131 -0.0000035483 + 0.0000191727 -0.0000358858 -0.0000282120 + 0.0000105651 0.0000473775 0.0000364980 + -0.0000163890 0.0000215452 0.0000125971 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.581475e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0444596521 -4.815e-06 N 6.722e-05 Y 9.049e-05 Y 5.416e-04 Y 8.641e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9904 (Good) +-=# Increasing trust radius 1.0013e-01 -> 1.4160e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5896e-01 4.4186e-01 3.5416e-01 ... 2.8388e-02 8.7136e-03 1.6372e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4160e-01 +-=# Cartesian Step Size: 3.5663e-04, Expected Delta-E: -3.0072e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.14e-04 <<< + >>> Purifying P... IDMP = 2.98e-07 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002639853 -155.0444623836 25.9998640096 -14.9613122704 -155.0444623836 0.04 + 2 0.0000696475 -0.0000009907 25.9998639725 -14.9613322117 -155.0444633743 0.03 + 3 0.0000281512 -0.0000000519 25.9998639047 -14.9613021600 -155.0444634262 0.03 + 4 0.0000120644 -0.0000000831 25.9998639380 -14.9613356287 -155.0444635093 0.03 + 5 0.0000024392 +0.0000003044 25.9998638600 -14.9613196855 -155.0444632049 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444632049 a.u. +CENTER OF MASS: {-0.097636, -0.598272, -0.117714} ANGS +DIPOLE MOMENT: {-0.504512, 1.626660, -0.870375} (|D| = 1.912618) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011783028 0.0023832981 -0.0002740457 + 0.0000895253 0.0003111002 -0.0022126984 + -0.0002449082 -0.0006257052 0.0017641523 + -0.0010218055 -0.0020828519 0.0007106576 + 0.0000148481 0.0000129826 0.0000042485 + -0.0000021264 0.0000003082 0.0000083151 + 0.0000067621 -0.0000032709 -0.0000089685 + -0.0000008669 -0.0000007910 -0.0000015778 + -0.0000197314 0.0000049318 0.0000099170 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0444632049 -3.553e-06 N 1.870e-05 Y 3.230e-05 Y 3.566e-04 Y 4.905e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1814 (Good) +-=# Increasing trust radius 1.4160e-01 -> 2.0025e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5884e-01 4.4562e-01 3.5417e-01 ... 1.9799e-02 1.0661e-02 1.4415e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0025e-01 +-=# Cartesian Step Size: 2.5709e-04, Expected Delta-E: -1.7979e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.62e-04 <<< + >>> Purifying P... IDMP = 8.98e-08 <<< + >>> Purifying P... IDMP = 1.49e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001241120 -155.0444645019 25.9998625748 -14.9613359096 -155.0444645019 0.04 + 2 0.0000274423 -0.0000002675 25.9998624624 -14.9613361009 -155.0444647694 0.03 + 3 0.0000070121 -0.0000001548 25.9998624914 -14.9613335785 -155.0444649243 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444649243 a.u. +CENTER OF MASS: {-0.097710, -0.598247, -0.117774} ANGS +DIPOLE MOMENT: {-0.503136, 1.626906, -0.870151} (|D| = 1.912363) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011708506 0.0024115959 -0.0002930115 + 0.0001089456 0.0002906988 -0.0021665996 + -0.0002601394 -0.0005972589 0.0017381439 + -0.0010244348 -0.0020929742 0.0007145028 + 0.0000188978 0.0000044229 0.0000068359 + 0.0000010664 -0.0000062737 0.0000124592 + 0.0000009592 0.0000103747 -0.0000025137 + -0.0000073844 -0.0000192783 -0.0000156163 + -0.0000087655 -0.0000013055 0.0000057983 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0444649243 -1.719e-06 N 1.983e-05 Y 2.708e-05 Y 2.571e-04 Y 4.208e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9563 (Good) +-=# Increasing trust radius 2.0025e-01 -> 2.8320e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5875e-01 4.4473e-01 3.5784e-01 ... 1.5467e-02 9.7588e-03 1.4084e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8320e-01 +-=# Cartesian Step Size: 1.9711e-04, Expected Delta-E: -1.0852e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.05e-04 <<< + >>> Purifying P... IDMP = 6.26e-08 <<< + >>> Purifying P... IDMP = 2.25e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001084859 -155.0444664291 25.9998597785 -14.9613339822 -155.0444664291 0.04 + 2 0.0000179122 -0.0000001091 25.9998595470 -14.9613284775 -155.0444665381 0.03 + 3 0.0000050197 -0.0000002331 25.9998596533 -14.9613318455 -155.0444667712 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444667712 a.u. +CENTER OF MASS: {-0.097789, -0.598259, -0.117707} ANGS +DIPOLE MOMENT: {-0.501794, 1.626950, -0.870632} (|D| = 1.912267) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011747571 0.0024142644 -0.0002896594 + 0.0001137325 0.0002935063 -0.0021703117 + -0.0002761590 -0.0006047409 0.0017425448 + -0.0010267949 -0.0020934928 0.0007122625 + 0.0000188855 0.0000013789 0.0000050735 + 0.0000022853 -0.0000068908 0.0000115198 + 0.0000018426 0.0000135500 0.0000014320 + -0.0000070065 -0.0000128768 -0.0000157325 + -0.0000015425 -0.0000046976 0.0000028679 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0444667712 -1.847e-06 N 1.614e-05 Y 2.032e-05 Y 1.971e-04 Y 3.742e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.7019 (Good) +-=# Increasing trust radius 2.8320e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5943e-01 4.3607e-01 3.5586e-01 ... 1.7508e-02 7.7762e-03 8.8817e-05 +-=# Hessian smallest eigenvalue is 8.88170e-05, adding 1.11830e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5928e-04, Expected Delta-E: -6.7047e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.62e-04 <<< + >>> Purifying P... IDMP = 9.73e-08 <<< + >>> Purifying P... IDMP = 2.02e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001422359 -155.0444668370 25.9998590447 -14.9613324027 -155.0444668370 0.04 + 2 0.0000255798 -0.0000002810 25.9998587684 -14.9613174296 -155.0444671179 0.03 + 3 0.0000080727 -0.0000000995 25.9998587832 -14.9613303575 -155.0444672174 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444672174 a.u. +CENTER OF MASS: {-0.097862, -0.598258, -0.117715} ANGS +DIPOLE MOMENT: {-0.500394, 1.627249, -0.870673} (|D| = 1.912173) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011942391 0.0024161216 -0.0002848595 + 0.0001108200 0.0003055913 -0.0021628027 + -0.0002934042 -0.0006180455 0.0017344282 + -0.0010294412 -0.0020979345 0.0007117156 + 0.0000174400 0.0000007898 0.0000023243 + -0.0000004071 -0.0000094921 0.0000081957 + -0.0000000893 0.0000173152 0.0000039686 + -0.0000048340 -0.0000036846 -0.0000111010 + 0.0000056798 -0.0000106587 -0.0000018643 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0444672174 -4.462e-07 Y 1.635e-05 Y 2.342e-05 Y 1.593e-04 Y 2.893e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0444672174 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 11/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 2.373648 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.445e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398420e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0444672174 - - 1.635e-05 Y 2.342e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7701e-02, Expected Delta-E: -9.1978e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.98e-03 <<< + >>> Purifying P... IDMP = 7.40e-05 <<< + >>> Purifying P... IDMP = 8.98e-09 <<< + >>> Purifying P... IDMP = 3.34e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0044329417 -155.0444233895 25.9998002829 -14.9612865644 -155.0444233895 0.04 + 2 0.0012994622 -0.0002233116 25.9998032119 -14.9611103787 -155.0446467011 0.03 + 3 0.0002628086 -0.0000169408 25.9998040772 -14.9614576417 -155.0446636420 0.03 + 4 0.0001381442 -0.0000006002 25.9998041461 -14.9610464946 -155.0446642422 0.03 + 5 0.0000344506 -0.0000001050 25.9998042939 -14.9613006326 -155.0446643472 0.03 + 6 0.0000096303 -0.0000000477 25.9998043962 -14.9612492887 -155.0446643948 0.03 + 7 0.0000024952 +0.0000003061 25.9998043613 -14.9612480408 -155.0446640888 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0446640888 a.u. +CENTER OF MASS: {-0.097786, -0.600371, -0.118287} ANGS +DIPOLE MOMENT: {-0.499846, 1.647702, -0.851826} (|D| = 1.921035) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004603186 0.0011054867 -0.0001806811 + 0.0000361642 -0.0002534625 0.0009746797 + -0.0000586008 -0.0002061037 0.0001355362 + -0.0006652970 -0.0010912906 0.0002548724 + 0.0002614968 0.0002398417 0.0005500689 + -0.0002256333 0.0000250012 -0.0007832691 + 0.0005372684 0.0010463560 0.0000869853 + -0.0003403682 -0.0007505662 -0.0008917164 + -0.0000053558 -0.0001152570 -0.0001464727 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.477201e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0446640888 -1.973e-04 N 9.010e-04 N 1.533e-03 N 1.780e-02 N 2.974e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.1453 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5522e-01 4.1658e-01 3.4767e-01 ... 4.9981e-02 2.3001e-02 5.1860e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4305e-02, Expected Delta-E: -1.2292e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.94e-03 <<< + >>> Purifying P... IDMP = 1.09e-05 <<< + >>> Purifying P... IDMP = 1.93e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0029130388 -155.0446957013 25.9997208434 -14.9614099872 -155.0446957013 0.04 + 2 0.0009109189 -0.0001208542 25.9997213899 -14.9616106034 -155.0448165555 0.03 + 3 0.0001808163 -0.0000098046 25.9997217201 -14.9613403283 -155.0448263601 0.03 + 4 0.0001370683 -0.0000002976 25.9997220239 -14.9616765810 -155.0448266576 0.03 + 5 0.0000109925 -0.0000001036 25.9997220143 -14.9614951339 -155.0448267613 0.03 + 6 0.0000044832 -0.0000004038 25.9997220515 -14.9615025375 -155.0448271650 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0448271650 a.u. +CENTER OF MASS: {-0.098141, -0.600923, -0.119846} ANGS +DIPOLE MOMENT: {-0.495428, 1.653043, -0.843196} (|D| = 1.920671) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000694964 0.0003440192 0.0001263655 + -0.0000378778 -0.0002981687 0.0006668458 + -0.0000760064 -0.0004174570 0.0004069537 + -0.0005854865 -0.0007859577 0.0001908591 + 0.0003787688 0.0005067880 0.0006157434 + -0.0000879791 0.0001322851 -0.0010398891 + 0.0005639421 0.0009686481 -0.0001459065 + -0.0002960719 -0.0005580415 -0.0008594943 + 0.0000712178 0.0001078866 0.0000385159 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.141693e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0448271650 -1.631e-04 N 8.361e-04 N 1.185e-03 N 1.430e-02 N 2.252e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3267 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.4954e-01 4.1140e-01 3.4596e-01 ... 2.3071e-02 1.5234e-03 -3.3814e-02 +-=# Hessian smallest eigenvalue is -3.38138e-02, adding 3.39138e-02 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 2.0148e-01, Expected Delta-E: -8.2066e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9300 (1033 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.13e-01 <<< + >>> Purifying P... IDMP = 2.46e-02 <<< + >>> Purifying P... IDMP = 1.01e-03 <<< + >>> Purifying P... IDMP = 1.94e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0442131226 -154.9496516752 25.9997434239 -14.9573219293 -154.9496516752 0.04 + 2 0.0138756580 -0.0387378308 25.9997657644 -14.9039330117 -154.9883895060 0.03 + 3 0.0139879958 -0.0025345179 25.9998176456 -14.9477740074 -154.9909240239 0.03 + 4 0.0022846876 -0.0009225356 25.9998071982 -14.9212572581 -154.9918465595 0.03 + 5 0.0009218797 -0.0000658935 25.9998172431 -14.9219938327 -154.9919124530 0.03 + 6 0.0001542860 -0.0000083761 25.9998175239 -14.9227417633 -154.9919208290 0.03 + 7 0.0000533975 -0.0000004388 25.9998180657 -14.9225844545 -154.9919212679 0.03 + 8 0.0000149130 -0.0000000598 25.9998181941 -14.9225771719 -154.9919213276 0.03 + 9 0.0000040450 +0.0000002249 25.9998182307 -14.9225811808 -154.9919211028 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -154.9919211028 a.u. +CENTER OF MASS: {-0.117573, -0.539875, -0.176955} ANGS +DIPOLE MOMENT: {-0.425080, 1.358272, -0.684725} (|D| = 1.579381) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0143189730 0.0588871692 -0.0497407863 + 0.0209249822 -0.0088520289 0.0406872904 + 0.0020706461 0.0456520653 -0.0256403520 + -0.0032289398 -0.0387041516 0.0009231683 + -0.0019160847 -0.0160193615 0.0120879769 + -0.0084129650 -0.0053392966 0.0218302178 + 0.0045264728 0.0298623389 0.0345961980 + -0.0180355037 -0.0288912688 -0.0048943168 + -0.0102475835 -0.0365954630 -0.0298493955 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.799137e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -154.9919211028 5.291e-02 N 4.609e-02 N 5.803e-02 N 2.015e-01 N 2.728e-01 N +-=# Adjusting Trust Radius +-=# Step Quality: -64.4679 (Reject) +-=# Decreasing trust radius 2.0000e-01 -> 1.0000e-01 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.0055e-01, Expected Delta-E: -4.4408e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9304 (1033 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.08e-02 <<< + >>> Purifying P... IDMP = 6.20e-03 <<< + >>> Purifying P... IDMP = 6.40e-05 <<< + >>> Purifying P... IDMP = 8.04e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0265690856 -155.0209767505 25.9995512574 -14.9240202249 -155.0209767505 0.04 + 2 0.0072581798 -0.0100899802 25.9995736217 -14.9482542180 -155.0310667307 0.03 + 3 0.0041772359 -0.0006506569 25.9995690898 -14.9327189285 -155.0317173876 0.03 + 4 0.0012665628 -0.0001093378 25.9995739682 -14.9432300080 -155.0318267254 0.03 + 5 0.0003867148 -0.0000129873 25.9995725945 -14.9418802515 -155.0318397127 0.03 + 6 0.0000887879 -0.0000015531 25.9995731708 -14.9417439050 -155.0318412659 0.03 + 7 0.0000169253 -0.0000000616 25.9995730841 -14.9418117736 -155.0318413275 0.03 + 8 0.0000053549 -0.0000001864 25.9995731261 -14.9418088815 -155.0318415138 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0318415138 a.u. +CENTER OF MASS: {-0.106944, -0.570901, -0.146436} ANGS +DIPOLE MOMENT: {-0.449864, 1.537698, -0.786187} (|D| = 1.784652) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0124370380 0.0321899007 -0.0204405001 + 0.0097602478 -0.0001109250 0.0237177953 + -0.0007559472 0.0207183613 -0.0150765735 + -0.0023941919 -0.0181498154 0.0019934734 + -0.0029016484 -0.0085987627 0.0040598828 + -0.0068901317 -0.0048853023 0.0078861825 + 0.0027737033 0.0153455968 0.0202117577 + -0.0067997402 -0.0157195859 -0.0044385157 + -0.0052293298 -0.0207894674 -0.0179134964 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.048986e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0318415138 1.299e-02 N 2.414e-02 N 3.227e-02 N 1.005e-01 N 1.336e-01 N +-=# Adjusting Trust Radius +-=# Step Quality: -29.2420 (Reject) +-=# Decreasing trust radius 1.0000e-01 -> 5.0000e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.0000e-02 +-=# Cartesian Step Size: 5.0299e-02, Expected Delta-E: -2.4312e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9297 (1033 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.61e-02 <<< + >>> Purifying P... IDMP = 2.00e-03 <<< + >>> Purifying P... IDMP = 6.50e-06 <<< + >>> Purifying P... IDMP = 7.83e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0140442672 -155.0394492039 25.9995829864 -14.9451384262 -155.0394492039 0.04 + 2 0.0037761299 -0.0023805813 25.9995937265 -14.9548185037 -155.0418297851 0.03 + 3 0.0019561769 -0.0001475227 25.9995935590 -14.9482754728 -155.0419773078 0.03 + 4 0.0006059119 -0.0000213065 25.9995962114 -14.9528027139 -155.0419986142 0.03 + 5 0.0001622066 -0.0000028169 25.9995959720 -14.9521316328 -155.0420014311 0.03 + 6 0.0000456310 -0.0000002839 25.9995962710 -14.9520472523 -155.0420017150 0.03 + 7 0.0000066135 -0.0000000117 25.9995963005 -14.9520789444 -155.0420017267 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0420017267 a.u. +CENTER OF MASS: {-0.102383, -0.586658, -0.132677} ANGS +DIPOLE MOMENT: {-0.470997, 1.604629, -0.817359} (|D| = 1.861383) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0070069364 0.0157548896 -0.0081885525 + 0.0044160279 0.0013297807 0.0125294715 + -0.0007759491 0.0087659649 -0.0074871731 + -0.0015288915 -0.0086997295 0.0013214427 + -0.0016181850 -0.0038784296 0.0016230085 + -0.0038656170 -0.0026492568 0.0023388597 + 0.0017103098 0.0079086560 0.0104191241 + -0.0027423224 -0.0080384540 -0.0029612988 + -0.0026023040 -0.0104934160 -0.0095948818 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.113188e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0420017267 2.825e-03 N 1.186e-02 N 1.571e-02 N 5.030e-02 N 6.622e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -11.6215 (Reject) +-=# Decreasing trust radius 5.0000e-02 -> 2.5000e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.5000e-02 +-=# Cartesian Step Size: 2.5177e-02, Expected Delta-E: -1.3753e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.96e-02 <<< + >>> Purifying P... IDMP = 5.72e-04 <<< + >>> Purifying P... IDMP = 5.41e-07 <<< + >>> Purifying P... IDMP = 5.50e-13 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0070694986 -155.0437483174 25.9996237606 -14.9544218004 -155.0437483174 0.04 + 2 0.0018815930 -0.0006107300 25.9996255526 -14.9585885645 -155.0443590473 0.03 + 3 0.0009150588 -0.0000376072 25.9996247897 -14.9556874775 -155.0443966546 0.03 + 4 0.0003116932 -0.0000046301 25.9996258352 -14.9577524701 -155.0444012846 0.03 + 5 0.0000850099 -0.0000007111 25.9996256842 -14.9573850901 -155.0444019958 0.03 + 6 0.0000237559 -0.0000000369 25.9996257366 -14.9573540937 -155.0444020327 0.03 + 7 0.0000032929 -0.0000000463 25.9996257891 -14.9573670236 -155.0444020790 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444020790 a.u. +CENTER OF MASS: {-0.100228, -0.594682, -0.126057} ANGS +DIPOLE MOMENT: {-0.482624, 1.633721, -0.829874} (|D| = 1.894904) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0032902838 0.0069230569 -0.0031498412 + 0.0018148222 0.0008245100 0.0061036611 + -0.0004994439 0.0034263745 -0.0031616263 + -0.0009458285 -0.0041349655 0.0007420496 + -0.0005819580 -0.0013430388 0.0009414252 + -0.0018278659 -0.0011647504 0.0001654861 + 0.0011037854 0.0041098756 0.0047817078 + -0.0012158617 -0.0039082487 -0.0018805706 + -0.0011379318 -0.0047328104 -0.0045422989 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.123145e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0444020790 4.251e-04 N 5.391e-03 N 6.680e-03 N 2.518e-02 N 3.504e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -3.0908 (Reject) +-=# Decreasing trust radius 2.5000e-02 -> 1.2500e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.2500e-02 +-=# Cartesian Step Size: 1.2495e-02, Expected Delta-E: -7.8554e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.06e-02 <<< + >>> Purifying P... IDMP = 1.67e-04 <<< + >>> Purifying P... IDMP = 4.68e-08 <<< + >>> Purifying P... IDMP = 1.23e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0037945703 -155.0446916217 25.9996614586 -14.9587941216 -155.0446916217 0.04 + 2 0.0009977876 -0.0001783917 25.9996611809 -14.9607841342 -155.0448700134 0.03 + 3 0.0004505783 -0.0000110784 25.9996605189 -14.9593869009 -155.0448810918 0.03 + 4 0.0001710431 -0.0000011785 25.9996609990 -14.9604115335 -155.0448822703 0.03 + 5 0.0000455713 -0.0000002475 25.9996609956 -14.9601978005 -155.0448825178 0.03 + 6 0.0000129733 +0.0000000267 25.9996608891 -14.9601883960 -155.0448824912 0.03 + 7 0.0000022770 -0.0000000296 25.9996609985 -14.9601940012 -155.0448825207 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0448825207 a.u. +CENTER OF MASS: {-0.099095, -0.599014, -0.122541} ANGS +DIPOLE MOMENT: {-0.489321, 1.648532, -0.835655} (|D| = 1.911913) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0010652584 0.0021061774 -0.0008383566 + 0.0004906570 0.0001580130 0.0026660455 + -0.0002579680 0.0009217576 -0.0008256854 + -0.0005806561 -0.0017448438 0.0003601652 + 0.0000749791 0.0000294441 0.0007458775 + -0.0006287511 -0.0003019838 -0.0008140180 + 0.0007710296 0.0021245926 0.0015999570 + -0.0005859418 -0.0017070319 -0.0012719645 + -0.0003486058 -0.0015861215 -0.0016220201 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.121055e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0448825207 -5.536e-05 N 2.047e-03 N 2.954e-03 N 1.249e-02 N 1.831e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7047 (Okay) +-=# Keeping trust radius at 1.2500e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7284e-01 4.2840e-01 3.5835e-01 ... 4.4047e-02 2.3004e-02 6.5756e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.2500e-02 +-=# Cartesian Step Size: 1.2480e-02, Expected Delta-E: -1.7663e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.38e-03 <<< + >>> Purifying P... IDMP = 5.45e-05 <<< + >>> Purifying P... IDMP = 4.58e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0024821979 -155.0449924283 25.9995905056 -14.9607608055 -155.0449924283 0.04 + 2 0.0007668853 -0.0000904494 25.9995884780 -14.9615393588 -155.0450828778 0.03 + 3 0.0003764700 -0.0000066069 25.9995881034 -14.9606080715 -155.0450894847 0.03 + 4 0.0001139100 -0.0000006856 25.9995884381 -14.9613035314 -155.0450901703 0.03 + 5 0.0000276897 -0.0000001118 25.9995883507 -14.9611542202 -155.0450902821 0.03 + 6 0.0000078616 -0.0000000024 25.9995884538 -14.9611449526 -155.0450902845 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450902845 a.u. +CENTER OF MASS: {-0.099753, -0.598783, -0.124516} ANGS +DIPOLE MOMENT: {-0.482428, 1.643075, -0.837066} (|D| = 1.906072) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006941638 0.0011717395 -0.0002418147 + 0.0002574463 0.0005635400 -0.0010388997 + -0.0004337063 -0.0001043298 0.0014023762 + -0.0006432267 -0.0016961438 0.0006495706 + 0.0001526624 0.0004302916 0.0004172513 + -0.0000640982 -0.0000389583 -0.0007399305 + 0.0003283891 0.0008016043 0.0007104331 + -0.0001714338 -0.0004840102 -0.0003769342 + -0.0001201983 -0.0006437292 -0.0007820557 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.893936e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0450902845 -2.078e-04 N 7.124e-04 N 8.012e-04 N 1.248e-02 N 1.842e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1762 (Good) +-=# Increasing trust radius 1.2500e-02 -> 1.7678e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6063e-01 4.2139e-01 3.5020e-01 ... 4.2898e-02 2.3002e-02 4.6249e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.7678e-02 +-=# Cartesian Step Size: 1.2503e-02, Expected Delta-E: -8.5605e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.74e-03 <<< + >>> Purifying P... IDMP = 2.81e-05 <<< + >>> Purifying P... IDMP = 1.15e-09 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0035420693 -155.0450622080 25.9995571246 -14.9614244766 -155.0450622080 0.04 + 2 0.0008489271 -0.0001096945 25.9995560771 -14.9620355772 -155.0451719026 0.03 + 3 0.0003550075 -0.0000082000 25.9995557202 -14.9612191579 -155.0451801026 0.03 + 4 0.0001254749 -0.0000006778 25.9995560727 -14.9618636232 -155.0451807804 0.03 + 5 0.0000238311 -0.0000001211 25.9995559553 -14.9617015443 -155.0451809015 0.03 + 6 0.0000061420 +0.0000003588 25.9995558866 -14.9616969062 -155.0451805427 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0451805427 a.u. +CENTER OF MASS: {-0.100512, -0.597684, -0.127246} ANGS +DIPOLE MOMENT: {-0.478432, 1.638899, -0.831939} (|D| = 1.899213) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011045223 0.0024914559 -0.0006218665 + 0.0002358959 0.0006228927 -0.0032735676 + -0.0003843974 -0.0006928995 0.0026619126 + -0.0011529627 -0.0025013108 0.0011471538 + -0.0000147325 0.0002273098 0.0000805182 + 0.0001559550 0.0000440609 -0.0001688797 + -0.0000088916 -0.0001176398 0.0001975779 + 0.0000131352 -0.0000779952 0.0000813593 + 0.0000514731 0.0000041261 -0.0001042089 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.152992e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0451805427 -9.026e-05 N 3.499e-04 N 5.255e-04 N 1.250e-02 N 1.975e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0544 (Good) +-=# Increasing trust radius 1.7678e-02 -> 2.5000e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6015e-01 4.2803e-01 3.4774e-01 ... 3.8595e-02 2.2910e-02 3.7746e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.5000e-02 +-=# Cartesian Step Size: 3.5731e-03, Expected Delta-E: -3.1029e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.32e-03 <<< + >>> Purifying P... IDMP = 2.27e-06 <<< + >>> Purifying P... IDMP = 7.57e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010379727 -155.0451989954 25.9995674561 -14.9616254844 -155.0451989954 0.04 + 2 0.0002641129 -0.0000128009 25.9995680346 -14.9617594924 -155.0452117963 0.03 + 3 0.0001095755 -0.0000009541 25.9995681044 -14.9615577798 -155.0452127504 0.03 + 4 0.0000439355 -0.0000000602 25.9995682555 -14.9617308287 -155.0452128106 0.03 + 5 0.0000032020 -0.0000000243 25.9995682517 -14.9616765816 -155.0452128350 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452128350 a.u. +CENTER OF MASS: {-0.100750, -0.597568, -0.128145} ANGS +DIPOLE MOMENT: {-0.480196, 1.640271, -0.826902} (|D| = 1.898643) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0014376236 0.0029889452 -0.0007988607 + 0.0002507041 0.0005969854 -0.0031586272 + -0.0004623733 -0.0009174810 0.0025310424 + -0.0013370299 -0.0027336156 0.0012862805 + 0.0000075494 0.0000665460 0.0000163292 + 0.0000886734 0.0000024446 -0.0000221258 + -0.0000683974 -0.0000671260 0.0000604239 + 0.0000245952 0.0000501003 0.0000926113 + 0.0000586518 0.0000131995 -0.0000070776 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.011391e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0452128350 -3.229e-05 N 1.365e-04 Y 2.026e-04 Y 3.573e-03 N 5.934e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0407 (Good) +-=# Increasing trust radius 2.5000e-02 -> 3.5355e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6251e-01 4.2997e-01 3.5252e-01 ... 2.9443e-02 2.1367e-02 2.2763e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.5355e-02 +-=# Cartesian Step Size: 1.8414e-03, Expected Delta-E: -1.8963e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9292 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.39e-03 <<< + >>> Purifying P... IDMP = 2.36e-06 <<< + >>> Purifying P... IDMP = 7.78e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006910828 -155.0452220727 25.9995824945 -14.9615989660 -155.0452220727 0.04 + 2 0.0001882062 -0.0000088253 25.9995835429 -14.9616843434 -155.0452308980 0.03 + 3 0.0000781114 -0.0000006018 25.9995836075 -14.9615590821 -155.0452314998 0.03 + 4 0.0000393858 -0.0000000628 25.9995838209 -14.9616781200 -155.0452315626 0.03 + 5 0.0000037666 +0.0000000064 25.9995837338 -14.9616304944 -155.0452315562 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452315562 a.u. +CENTER OF MASS: {-0.100956, -0.597593, -0.128733} ANGS +DIPOLE MOMENT: {-0.483819, 1.641916, -0.822418} (|D| = 1.899037) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016396126 0.0033370052 -0.0009129574 + 0.0002145957 0.0005355056 -0.0028978580 + -0.0004338081 -0.0009634875 0.0023907105 + -0.0014537301 -0.0028681647 0.0013487976 + 0.0000097562 -0.0000557152 -0.0000136626 + -0.0000007938 -0.0000126409 0.0000445350 + -0.0000319029 -0.0000171042 -0.0000041503 + 0.0000207987 0.0000262891 0.0000308266 + 0.0000354700 0.0000183099 0.0000137545 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.266845e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0452315562 -1.872e-05 N 7.544e-05 Y 1.286e-04 Y 1.841e-03 N 3.308e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9872 (Good) +-=# Increasing trust radius 3.5355e-02 -> 5.0000e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6259e-01 4.3303e-01 3.5548e-01 ... 2.4965e-02 1.5371e-02 1.9879e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.0000e-02 +-=# Cartesian Step Size: 7.6868e-04, Expected Delta-E: -1.1398e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.05e-03 <<< + >>> Purifying P... IDMP = 1.45e-06 <<< + >>> Purifying P... IDMP = 3.45e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005194397 -155.0452381163 25.9995909711 -14.9615969389 -155.0452381163 0.04 + 2 0.0001325468 -0.0000050854 25.9995916204 -14.9616581204 -155.0452432017 0.03 + 3 0.0000451565 -0.0000003926 25.9995918434 -14.9615686651 -155.0452435943 0.03 + 4 0.0000316898 -0.0000000273 25.9995919508 -14.9616580264 -155.0452436216 0.03 + 5 0.0000029794 -0.0000000060 25.9995919687 -14.9616203758 -155.0452436277 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452436277 a.u. +CENTER OF MASS: {-0.101187, -0.597708, -0.129113} ANGS +DIPOLE MOMENT: {-0.486541, 1.642705, -0.820189} (|D| = 1.899450) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0017073769 0.0033795803 -0.0009162030 + 0.0001782088 0.0005282878 -0.0028011044 + -0.0004136068 -0.0009656958 0.0023411643 + -0.0014684473 -0.0028903025 0.0013619405 + 0.0000170536 -0.0000773366 -0.0000223826 + -0.0000254824 -0.0000127775 0.0000444656 + -0.0000186676 0.0000100324 -0.0000154474 + 0.0000161869 0.0000223558 0.0000036840 + 0.0000073755 0.0000058594 0.0000038833 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.589974e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0452436277 -1.207e-05 N 1.146e-04 Y 1.863e-04 Y 7.687e-04 Y 1.293e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0591 (Good) +-=# Increasing trust radius 5.0000e-02 -> 7.0711e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6193e-01 4.3669e-01 3.5297e-01 ... 2.4042e-02 6.9002e-03 1.7565e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.0711e-02 +-=# Cartesian Step Size: 3.8336e-04, Expected Delta-E: -7.5351e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.89e-03 <<< + >>> Purifying P... IDMP = 4.95e-06 <<< + >>> Purifying P... IDMP = 4.39e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009024000 -155.0452321569 25.9995981592 -14.9615559522 -155.0452321569 0.04 + 2 0.0002406070 -0.0000177959 25.9995994573 -14.9616402741 -155.0452499528 0.03 + 3 0.0000540326 -0.0000012787 25.9995997701 -14.9615215102 -155.0452512315 0.03 + 4 0.0000588619 -0.0000000480 25.9995998864 -14.9616587244 -155.0452512795 0.03 + 5 0.0000066146 -0.0000000183 25.9995998913 -14.9615893839 -155.0452512978 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452512978 a.u. +CENTER OF MASS: {-0.101713, -0.598033, -0.129581} ANGS +DIPOLE MOMENT: {-0.490784, 1.643173, -0.818524} (|D| = 1.900229) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016823229 0.0032933223 -0.0008754829 + 0.0001357390 0.0005333546 -0.0027745666 + -0.0003462590 -0.0009221103 0.0023313697 + -0.0014274813 -0.0028502748 0.0013562341 + 0.0000208307 -0.0000495349 -0.0000098797 + -0.0000332451 0.0000004815 0.0000102308 + 0.0000047112 0.0000159045 0.0000054327 + 0.0000093300 -0.0000153684 -0.0000250303 + -0.0000459491 -0.0000057782 -0.0000183097 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.564423e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0452512978 -7.670e-06 N 1.007e-04 Y 1.485e-04 Y 3.834e-04 Y 6.029e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0179 (Good) +-=# Increasing trust radius 7.0711e-02 -> 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6272e-01 4.3444e-01 3.5267e-01 ... 2.4303e-02 5.2059e-03 1.7794e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 3.9783e-04, Expected Delta-E: -4.3463e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.88e-04 <<< + >>> Purifying P... IDMP = 9.27e-07 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006118118 -155.0452495902 25.9995982627 -14.9615630833 -155.0452495902 0.04 + 2 0.0001504818 -0.0000052256 25.9995985891 -14.9616153493 -155.0452548158 0.03 + 3 0.0000309513 -0.0000003909 25.9995986838 -14.9615449544 -155.0452552067 0.03 + 4 0.0000319443 -0.0000000137 25.9995987289 -14.9616254650 -155.0452552204 0.03 + 5 0.0000030724 -0.0000000016 25.9995987037 -14.9615866708 -155.0452552220 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452552220 a.u. +CENTER OF MASS: {-0.102089, -0.598225, -0.129713} ANGS +DIPOLE MOMENT: {-0.491018, 1.642707, -0.819427} (|D| = 1.900275) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016174576 0.0031937705 -0.0008696806 + 0.0001420569 0.0005508478 -0.0028617625 + -0.0003333980 -0.0009167025 0.0023798797 + -0.0013882548 -0.0028139846 0.0013630540 + 0.0000272590 -0.0000091568 0.0000066171 + -0.0000104029 0.0000091018 0.0000004349 + -0.0000070821 -0.0000001868 0.0000100744 + 0.0000099995 -0.0000096970 -0.0000091385 + -0.0000576373 -0.0000039865 -0.0000194761 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0452552220 -3.924e-06 N 5.154e-05 Y 6.606e-05 Y 3.978e-04 Y 7.400e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9029 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6231e-01 4.3391e-01 3.5274e-01 ... 2.0674e-02 3.8238e-03 1.7414e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 7.4025e-04, Expected Delta-E: -2.7525e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.37e-04 <<< + >>> Purifying P... IDMP = 1.03e-06 <<< + >>> Purifying P... IDMP = 1.88e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007446257 -155.0452514935 25.9995942497 -14.9615596672 -155.0452514935 0.04 + 2 0.0001779047 -0.0000065737 25.9995943373 -14.9615818506 -155.0452580672 0.03 + 3 0.0000229954 -0.0000005031 25.9995943217 -14.9615554395 -155.0452585703 0.03 + 4 0.0000184770 +0.0000001638 25.9995943289 -14.9615934675 -155.0452584066 0.04 + 5 0.0000030854 -0.0000001897 25.9995943383 -14.9615674237 -155.0452585963 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452585963 a.u. +CENTER OF MASS: {-0.102536, -0.598426, -0.129569} ANGS +DIPOLE MOMENT: {-0.489071, 1.641367, -0.822588} (|D| = 1.899981) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0015205872 0.0030971732 -0.0008809592 + 0.0001662377 0.0005660190 -0.0029868242 + -0.0003339820 -0.0009130168 0.0024478331 + -0.0013451360 -0.0027717612 0.0013740128 + 0.0000330941 0.0000356969 0.0000301640 + 0.0000201530 0.0000132351 -0.0000027723 + -0.0000190223 -0.0000261800 0.0000200195 + 0.0000096586 -0.0000058073 0.0000123777 + -0.0000515925 0.0000046431 -0.0000138499 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0452585963 -3.374e-06 N 4.464e-05 Y 6.168e-05 Y 7.402e-04 Y 1.662e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.2259 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6194e-01 4.3788e-01 3.5322e-01 ... 1.4758e-02 3.0272e-03 1.7462e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 16 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 8.3640e-04, Expected Delta-E: -1.6941e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.18e-04 <<< + >>> Purifying P... IDMP = 7.37e-07 <<< + >>> Purifying P... IDMP = 8.76e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006163980 -155.0452558443 25.9995905377 -14.9615570662 -155.0452558443 0.04 + 2 0.0001411710 -0.0000047405 25.9995903182 -14.9615491041 -155.0452605848 0.03 + 3 0.0000307579 -0.0000003619 25.9995902380 -14.9615668145 -155.0452609467 0.03 + 4 0.0000183502 -0.0000000048 25.9995901908 -14.9615361535 -155.0452609515 0.03 + 5 0.0000026593 +0.0000001073 25.9995901014 -14.9615576698 -155.0452608442 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452608442 a.u. +CENTER OF MASS: {-0.102836, -0.598539, -0.129158} ANGS +DIPOLE MOMENT: {-0.485917, 1.639733, -0.826772} (|D| = 1.899576) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0014655047 0.0030554020 -0.0008971838 + 0.0001871692 0.0005648387 -0.0030506107 + -0.0003556862 -0.0009129364 0.0024864682 + -0.0013251026 -0.0027516943 0.0013864124 + 0.0000370074 0.0000566818 0.0000384862 + 0.0000391302 0.0000124776 0.0000010832 + -0.0000246789 -0.0000359927 0.0000192502 + 0.0000061290 0.0000016658 0.0000237370 + -0.0000294766 0.0000095638 -0.0000076447 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 16 -155.0452608442 -2.248e-06 N 7.209e-05 Y 1.125e-04 Y 8.364e-04 Y 2.022e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3269 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6224e-01 4.3793e-01 3.5287e-01 ... 1.0137e-02 2.2887e-03 1.7310e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 17 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.0785e-03, Expected Delta-E: -1.1650e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.85e-04 <<< + >>> Purifying P... IDMP = 1.17e-06 <<< + >>> Purifying P... IDMP = 1.33e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0007150852 -155.0452531091 25.9995884337 -14.9615524473 -155.0452531091 0.04 + 2 0.0001593872 -0.0000078002 25.9995878445 -14.9614909905 -155.0452609093 0.03 + 3 0.0000757140 -0.0000005888 25.9995877293 -14.9615859563 -155.0452614981 0.03 + 4 0.0000344390 +0.0000000105 25.9995876131 -14.9614849337 -155.0452614876 0.03 + 5 0.0000026765 -0.0000000375 25.9995876651 -14.9615284856 -155.0452615251 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452615251 a.u. +CENTER OF MASS: {-0.103033, -0.598594, -0.128388} ANGS +DIPOLE MOMENT: {-0.481834, 1.637283, -0.832718} (|D| = 1.899020) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0014552750 0.0030706216 -0.0009175640 + 0.0001961799 0.0005571068 -0.0030470010 + -0.0003894438 -0.0009133809 0.0025000174 + -0.0013247871 -0.0027521558 0.0014004044 + 0.0000357316 0.0000513099 0.0000335482 + 0.0000415847 0.0000057024 0.0000081417 + -0.0000167948 -0.0000320751 0.0000114765 + -0.0000016868 0.0000044375 0.0000191153 + 0.0000039435 0.0000084358 -0.0000081338 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 17 -155.0452615251 -6.809e-07 Y 6.829e-05 Y 1.013e-04 Y 1.078e-03 Y 2.632e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.5845 (Okay) +-=# Keeping trust radius at 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6226e-01 4.3469e-01 3.5265e-01 ... 8.9030e-03 2.2580e-03 1.7283e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 18 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 4.0053e-04, Expected Delta-E: -6.4314e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.13e-04 <<< + >>> Purifying P... IDMP = 1.71e-07 <<< + >>> Purifying P... IDMP = 6.75e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0003068450 -155.0452610741 25.9995914871 -14.9615310185 -155.0452610741 0.04 + 2 0.0000828137 -0.0000016223 25.9995912018 -14.9614853236 -155.0452626965 0.03 + 3 0.0000456275 -0.0000001114 25.9995911067 -14.9615528767 -155.0452628079 0.03 + 4 0.0000136304 +0.0000000231 25.9995909811 -14.9614939402 -155.0452627848 0.03 + 5 0.0000022476 -0.0000000443 25.9995910818 -14.9615115213 -155.0452628291 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452628291 a.u. +CENTER OF MASS: {-0.102920, -0.598545, -0.127941} ANGS +DIPOLE MOMENT: {-0.481068, 1.636157, -0.835130} (|D| = 1.898915) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0015024743 0.0031271773 -0.0009205548 + 0.0001822903 0.0005452158 -0.0029895925 + -0.0004035636 -0.0009175512 0.0024729859 + -0.0013440113 -0.0027730586 0.0014071748 + 0.0000301237 0.0000256526 0.0000168066 + 0.0000246573 -0.0000008953 0.0000110371 + -0.0000040483 -0.0000154818 0.0000038064 + -0.0000055655 0.0000045491 0.0000054554 + 0.0000176373 0.0000043862 -0.0000071157 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 18 -155.0452628291 -1.304e-06 N 3.279e-05 Y 4.995e-05 Y 4.005e-04 Y 8.598e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 2.0275 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6218e-01 4.3379e-01 3.5264e-01 ... 9.0472e-03 2.3101e-03 1.7227e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 19 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5994e-04, Expected Delta-E: -3.7864e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.87e-04 <<< + >>> Purifying P... IDMP = 4.43e-08 <<< + >>> Purifying P... IDMP = 1.15e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001897058 -155.0452622356 25.9995963517 -14.9615155934 -155.0452622356 0.04 + 2 0.0000495568 -0.0000004448 25.9995962288 -14.9614918181 -155.0452626804 0.03 + 3 0.0000263481 -0.0000000379 25.9995962345 -14.9615294659 -155.0452627184 0.03 + 4 0.0000066684 -0.0000001234 25.9995961932 -14.9614969138 -155.0452628417 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452628417 a.u. +CENTER OF MASS: {-0.102707, -0.598482, -0.127715} ANGS +DIPOLE MOMENT: {-0.482272, 1.635546, -0.835808} (|D| = 1.898993) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0015484834 0.0031701581 -0.0009165855 + 0.0001619709 0.0005412060 -0.0029387865 + -0.0003972492 -0.0009188070 0.0024513821 + -0.0013589247 -0.0027907930 0.0014078860 + 0.0000237613 0.0000034920 0.0000032961 + 0.0000079435 -0.0000053900 0.0000112275 + 0.0000047938 -0.0000010063 -0.0000025304 + -0.0000064802 0.0000010137 -0.0000069474 + 0.0000156981 0.0000001314 -0.0000089392 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 19 -155.0452628417 -1.265e-08 Y 1.270e-05 Y 2.558e-05 Y 1.599e-04 Y 2.766e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0452628417 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 12/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 2.513274 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.461e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397077e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0452628417 - - 1.270e-05 Y 2.558e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7735e-02, Expected Delta-E: -1.9543e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.57e-03 <<< + >>> Purifying P... IDMP = 6.91e-05 <<< + >>> Purifying P... IDMP = 8.89e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038995926 -155.0453221735 25.9995615960 -14.9613604770 -155.0453221735 0.04 + 2 0.0011070845 -0.0002225448 25.9995635256 -14.9612919366 -155.0455447183 0.03 + 3 0.0002533234 -0.0000168600 25.9995635524 -14.9615130170 -155.0455615783 0.03 + 4 0.0000872439 -0.0000006011 25.9995635606 -14.9612400986 -155.0455621794 0.03 + 5 0.0000311600 -0.0000000688 25.9995636294 -14.9614299469 -155.0455622482 0.03 + 6 0.0000082426 -0.0000000092 25.9995635909 -14.9613719178 -155.0455622573 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0455622573 a.u. +CENTER OF MASS: {-0.102535, -0.600526, -0.127941} ANGS +DIPOLE MOMENT: {-0.482350, 1.655754, -0.818599} (|D| = 1.909002) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007413524 0.0019516949 -0.0008500216 + 0.0001538288 -0.0001105173 0.0001395244 + -0.0001352079 -0.0005069539 0.0007641172 + -0.0010008076 -0.0017828674 0.0008985927 + 0.0002600316 0.0003729246 0.0006088302 + -0.0002235077 -0.0000487532 -0.0006445981 + 0.0005226474 0.0010078248 0.0000950230 + -0.0003295863 -0.0007548559 -0.0008632378 + 0.0000112525 -0.0001284913 -0.0001482298 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.473399e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0455622573 -2.994e-04 N 8.933e-04 N 1.523e-03 N 1.780e-02 N 2.952e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5321 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5494e-01 4.1729e-01 3.4734e-01 ... 4.9987e-02 2.3001e-02 5.4008e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4262e-02, Expected Delta-E: -1.8220e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.81e-03 <<< + >>> Purifying P... IDMP = 1.06e-05 <<< + >>> Purifying P... IDMP = 1.92e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0030895852 -155.0456496105 25.9995454370 -14.9616102343 -155.0456496105 0.04 + 2 0.0009558828 -0.0001216334 25.9995452775 -14.9618556833 -155.0457712440 0.03 + 3 0.0001698626 -0.0000097937 25.9995451076 -14.9615433244 -155.0457810377 0.03 + 4 0.0001402818 -0.0000003015 25.9995453125 -14.9619173762 -155.0457813392 0.03 + 5 0.0000102654 -0.0000000691 25.9995451534 -14.9617242397 -155.0457814083 0.03 + 6 0.0000030826 +0.0000001085 25.9995451853 -14.9617222453 -155.0457812998 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0457812998 a.u. +CENTER OF MASS: {-0.102788, -0.600995, -0.128777} ANGS +DIPOLE MOMENT: {-0.478920, 1.660611, -0.811983} (|D| = 1.909531) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003355734 0.0011252977 -0.0005746894 + 0.0001054422 -0.0001411180 -0.0001913999 + -0.0001964918 -0.0006564237 0.0010542311 + -0.0008426026 -0.0014817994 0.0008350812 + 0.0004027744 0.0006539580 0.0006566256 + -0.0001193911 0.0000121601 -0.0008469464 + 0.0005259660 0.0008970573 -0.0001411797 + -0.0002891980 -0.0005157504 -0.0008202125 + 0.0000779278 0.0001066195 0.0000284907 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.140844e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0457812998 -2.190e-04 N 7.993e-04 N 1.143e-03 N 1.426e-02 N 2.220e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2022 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.6895e+01 5.3951e-01 3.9754e-01 ... 4.9959e-02 2.3005e-02 4.0610e-08 +-=# Hessian smallest eigenvalue is 4.06100e-08, adding 9.99594e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.7276e-02, Expected Delta-E: -1.9161e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.59e-03 <<< + >>> Purifying P... IDMP = 5.48e-05 <<< + >>> Purifying P... IDMP = 4.42e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0043669494 -155.0457793659 25.9995499376 -14.9623218753 -155.0457793659 0.04 + 2 0.0011593755 -0.0001811065 25.9995476156 -14.9628647560 -155.0459604723 0.03 + 3 0.0003410002 -0.0000140762 25.9995471181 -14.9620640325 -155.0459745485 0.03 + 4 0.0001821231 -0.0000006987 25.9995473064 -14.9627898296 -155.0459752473 0.03 + 5 0.0000308108 -0.0000002230 25.9995472443 -14.9625177291 -155.0459754702 0.03 + 6 0.0000087761 -0.0000000170 25.9995473063 -14.9625218259 -155.0459754872 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0459754872 a.u. +CENTER OF MASS: {-0.103451, -0.599923, -0.130521} ANGS +DIPOLE MOMENT: {-0.471537, 1.651159, -0.814051} (|D| = 1.900356) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003098116 0.0005954290 -0.0001430841 + 0.0000892780 0.0004760950 -0.0037863868 + -0.0005845389 -0.0013079139 0.0032773783 + -0.0008828115 -0.0018221441 0.0012632379 + 0.0004344730 0.0008223019 0.0001524321 + 0.0003172180 0.0002135001 -0.0006430703 + 0.0000415100 -0.0002963443 -0.0007068281 + 0.0000752441 0.0006626401 0.0001135693 + 0.0001998165 0.0006564382 0.0004727567 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.120825e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0459754872 -1.942e-04 N 1.223e-03 N 2.232e-03 N 1.728e-02 N 2.426e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0134 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.6941e+01 5.3959e-01 3.9755e-01 ... 4.9934e-02 2.2992e-02 4.0109e-08 +-=# Hessian smallest eigenvalue is 4.01095e-08, adding 9.99599e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 5.6322e-03, Expected Delta-E: -8.0998e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.10e-03 <<< + >>> Purifying P... IDMP = 1.58e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012364002 -155.0460367160 25.9995354540 -14.9626156192 -155.0460367160 0.04 + 2 0.0003890503 -0.0000190263 25.9995355028 -14.9627486513 -155.0460557424 0.03 + 3 0.0000681192 -0.0000015310 25.9995355064 -14.9625882489 -155.0460572733 0.03 + 4 0.0000573340 -0.0000000598 25.9995356073 -14.9627649269 -155.0460573331 0.03 + 5 0.0000057030 -0.0000000049 25.9995355575 -14.9626819164 -155.0460573380 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0460573380 a.u. +CENTER OF MASS: {-0.103573, -0.600075, -0.130910} ANGS +DIPOLE MOMENT: {-0.470442, 1.652794, -0.811652} (|D| = 1.900480) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001695424 0.0003471516 -0.0000776630 + 0.0000511366 0.0004909679 -0.0040346453 + -0.0006113615 -0.0014243539 0.0034273603 + -0.0008062243 -0.0017440850 0.0012816665 + 0.0004758895 0.0009238071 0.0001592178 + 0.0003645474 0.0002149961 -0.0006976841 + 0.0000115760 -0.0003727976 -0.0008236475 + 0.0001080607 0.0007801143 0.0001709752 + 0.0002368305 0.0007841981 0.0005944181 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.893343e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0460573380 -8.185e-05 N 1.398e-03 N 2.515e-03 N 5.632e-03 N 8.548e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0105 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.5973e+00 5.1660e-01 3.9751e-01 ... 2.2420e-02 2.9176e-10 -3.9844e+00 +-=# Hessian smallest eigenvalue is -3.98444e+00, adding 3.98454e+00 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.2844e-03, Expected Delta-E: -1.1431e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.05e-03 <<< + >>> Purifying P... IDMP = 4.70e-05 <<< + >>> Purifying P... IDMP = 3.60e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017330467 -155.0460074288 25.9996153593 -14.9595432693 -155.0460074288 0.04 + 2 0.0005561076 -0.0000505084 25.9996172693 -14.9575010174 -155.0460579373 0.03 + 3 0.0005783892 -0.0000022687 25.9996186938 -14.9592614126 -155.0460602059 0.03 + 4 0.0000887791 -0.0000015162 25.9996183384 -14.9582963752 -155.0460617221 0.03 + 5 0.0000345340 -0.0000000595 25.9996184054 -14.9583593329 -155.0460617816 0.03 + 6 0.0000084106 +0.0000000015 25.9996183815 -14.9583724751 -155.0460617802 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0460617802 a.u. +CENTER OF MASS: {-0.102574, -0.599207, -0.129857} ANGS +DIPOLE MOMENT: {-0.475500, 1.651156, -0.818042} (|D| = 1.903053) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001740600 0.0014217360 0.0002810250 + 0.0016112079 0.0020020908 -0.0032610410 + 0.0002508129 -0.0013524207 0.0052450481 + -0.0014920598 -0.0022315794 0.0003287123 + 0.0006426964 0.0003623564 0.0009589510 + -0.0001976972 0.0005279352 -0.0005400418 + 0.0009654862 0.0005619050 0.0017600518 + -0.0002078271 -0.0002356073 0.0001464886 + -0.0013985570 -0.0010564136 -0.0049191950 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.154450e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0460617802 -4.442e-06 N 2.530e-03 N 4.919e-03 N 7.284e-03 N 1.405e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.0389 (Poor) +-=# Decreasing trust radius 3.0000e-01 -> 1.5000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.6067e+00 6.1688e-01 4.1241e-01 ... 4.7194e-02 2.2418e-02 2.9160e-10 +-=# Hessian smallest eigenvalue is 2.91602e-10, adding 9.99997e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.5000e-01 +-=# Cartesian Step Size: 6.4384e-03, Expected Delta-E: -9.3294e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.36e-03 <<< + >>> Purifying P... IDMP = 3.67e-05 <<< + >>> Purifying P... IDMP = 1.87e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011662036 -155.0461300261 25.9995770382 -14.9608216411 -155.0461300261 0.04 + 2 0.0003776701 -0.0000281594 25.9995756940 -14.9623256681 -155.0461581855 0.03 + 3 0.0004111220 -0.0000013346 25.9995747459 -14.9610338151 -155.0461595201 0.03 + 4 0.0000732367 -0.0000007598 25.9995749143 -14.9617435198 -155.0461602799 0.03 + 5 0.0000250491 -0.0000000301 25.9995748719 -14.9616906810 -155.0461603101 0.03 + 6 0.0000070378 -0.0000001119 25.9995748096 -14.9616797550 -155.0461604219 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461604219 a.u. +CENTER OF MASS: {-0.103205, -0.599830, -0.129933} ANGS +DIPOLE MOMENT: {-0.472832, 1.652749, -0.812640} (|D| = 1.901456) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002648094 0.0007244888 -0.0000801466 + 0.0004068784 0.0007765073 -0.0034842756 + -0.0004011710 -0.0012505635 0.0035874617 + -0.0011259279 -0.0019445554 0.0011189598 + 0.0005149259 0.0007111611 0.0003372976 + 0.0002057373 0.0003620258 -0.0006494262 + 0.0003172760 -0.0000301232 -0.0000829506 + -0.0000142044 0.0003707940 0.0000080959 + -0.0001683221 0.0002802701 -0.0007550194 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.982978e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0461604219 -9.864e-05 N 1.146e-03 N 1.881e-03 N 6.438e-03 N 1.226e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0573 (Good) +-=# Increasing trust radius 1.5000e-01 -> 2.1213e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.6225e+00 5.6922e-01 4.0719e-01 ... 4.6154e-02 2.2403e-02 2.8255e-10 +-=# Hessian smallest eigenvalue is 2.82549e-10, adding 9.99997e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.1213e-01 +-=# Cartesian Step Size: 1.8845e-03, Expected Delta-E: -2.4345e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.20e-04 <<< + >>> Purifying P... IDMP = 9.09e-07 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007716827 -155.0461793338 25.9995829308 -14.9620542710 -155.0461793338 0.04 + 2 0.0002061410 -0.0000090997 25.9995827933 -14.9621873813 -155.0461884336 0.03 + 3 0.0000523171 -0.0000006645 25.9995825849 -14.9620776712 -155.0461890980 0.03 + 4 0.0000224414 -0.0000000350 25.9995826163 -14.9621598599 -155.0461891330 0.03 + 5 0.0000022224 -0.0000002664 25.9995825075 -14.9621304918 -155.0461893994 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461893994 a.u. +CENTER OF MASS: {-0.103181, -0.599867, -0.128897} ANGS +DIPOLE MOMENT: {-0.473367, 1.650538, -0.815039} (|D| = 1.900695) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005310417 0.0008524102 -0.0001902353 + 0.0002648056 0.0005290362 -0.0032586358 + -0.0005228230 -0.0010910917 0.0031492423 + -0.0011854147 -0.0020060840 0.0012746016 + 0.0004725732 0.0006722206 0.0002271357 + 0.0002111640 0.0003469986 -0.0006459594 + 0.0002389634 -0.0000384911 -0.0003186530 + -0.0000124369 0.0003925752 -0.0000773760 + 0.0000021272 0.0003424241 -0.0001601178 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.247891e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0461893994 -2.898e-05 N 9.683e-04 N 1.813e-03 N 1.884e-03 N 3.464e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1903 (Good) +-=# Increasing trust radius 2.1213e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.3780e+00 6.9387e-01 4.1715e-01 ... 2.2723e-02 1.2460e-02 1.6603e-10 +-=# Hessian smallest eigenvalue is 1.66033e-10, adding 9.99998e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.6495e-03, Expected Delta-E: -3.5293e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.67e-03 <<< + >>> Purifying P... IDMP = 3.17e-05 <<< + >>> Purifying P... IDMP = 2.40e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0040723982 -155.0459123219 25.9996323660 -14.9631332582 -155.0459123219 0.04 + 2 0.0012998099 -0.0002977522 25.9996317210 -14.9630665311 -155.0462100741 0.03 + 3 0.0003959724 -0.0000214520 25.9996311887 -14.9633413379 -155.0462315261 0.03 + 4 0.0001670900 -0.0000008701 25.9996309022 -14.9629523795 -155.0462323962 0.03 + 5 0.0000332551 -0.0000002647 25.9996309507 -14.9631906605 -155.0462326609 0.03 + 6 0.0000096494 -0.0000000160 25.9996308898 -14.9631152966 -155.0462326769 0.03 + 7 0.0000042389 +0.0000000374 25.9996308238 -14.9631291456 -155.0462326395 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462326395 a.u. +CENTER OF MASS: {-0.102944, -0.599935, -0.121808} ANGS +DIPOLE MOMENT: {-0.476192, 1.633470, -0.839522} (|D| = 1.897309) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0017559843 0.0020262069 -0.0007754213 + -0.0000975365 -0.0003094231 -0.0023084932 + -0.0008550962 -0.0004154378 0.0016926084 + -0.0015856581 -0.0025019817 0.0018786727 + 0.0002345681 0.0003001325 -0.0001515726 + 0.0000897079 0.0002708024 -0.0005305135 + 0.0000271817 0.0000362412 -0.0008167257 + -0.0000154453 0.0003015479 -0.0004130967 + 0.0004462945 0.0002919164 0.0014245448 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.647093e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0462326395 -4.324e-05 N 9.124e-04 N 1.425e-03 N 4.650e-03 N 9.339e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2252 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.3253e+00 7.7865e-01 4.2013e-01 ... 2.2633e-02 7.8108e-03 1.5197e-10 +-=# Hessian smallest eigenvalue is 1.51973e-10, adding 9.99998e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.1899e-03, Expected Delta-E: -1.9395e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.80e-03 <<< + >>> Purifying P... IDMP = 2.28e-05 <<< + >>> Purifying P... IDMP = 1.38e-09 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0037344070 -155.0460069673 25.9996402803 -14.9633044177 -155.0460069673 0.04 + 2 0.0011568115 -0.0002332062 25.9996393830 -14.9629354808 -155.0462401735 0.03 + 3 0.0004683700 -0.0000165560 25.9996394765 -14.9634874465 -155.0462567295 0.03 + 4 0.0001598893 -0.0000008252 25.9996389909 -14.9629393593 -155.0462575547 0.03 + 5 0.0000206682 -0.0000002114 25.9996390453 -14.9631631051 -155.0462577660 0.03 + 6 0.0000068263 -0.0000001099 25.9996389730 -14.9631141969 -155.0462578759 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462578759 a.u. +CENTER OF MASS: {-0.103005, -0.600090, -0.116020} ANGS +DIPOLE MOMENT: {-0.476192, 1.618728, -0.864072} (|D| = 1.895695) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0022589105 0.0028524653 -0.0012053850 + -0.0001535717 -0.0004663002 -0.0022927331 + -0.0009196224 -0.0003239854 0.0015205195 + -0.0017704534 -0.0028482508 0.0022291845 + 0.0001098126 0.0000744841 -0.0002795400 + 0.0000208196 0.0001831974 -0.0004213504 + -0.0000644199 0.0000428231 -0.0008226455 + 0.0000075871 0.0002532213 -0.0004197428 + 0.0005109374 0.0002323526 0.0016916929 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.645915e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0462578759 -2.524e-05 N 1.027e-03 N 1.692e-03 N 3.190e-03 N 6.043e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3012 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.0701e+00 7.6603e-01 4.2030e-01 ... 2.2576e-02 6.1839e-03 1.1419e-10 +-=# Hessian smallest eigenvalue is 1.14191e-10, adding 9.99999e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.2613e-03, Expected Delta-E: -2.0471e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9292 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.47e-03 <<< + >>> Purifying P... IDMP = 5.10e-05 <<< + >>> Purifying P... IDMP = 6.04e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0057403405 -155.0457566887 25.9996120304 -14.9627293877 -155.0457566887 0.04 + 2 0.0016901854 -0.0004895940 25.9996111158 -14.9619025157 -155.0462462827 0.03 + 3 0.0008187475 -0.0000342705 25.9996117120 -14.9630293412 -155.0462805532 0.03 + 4 0.0002274299 -0.0000022899 25.9996109918 -14.9620504902 -155.0462828431 0.03 + 5 0.0000274842 -0.0000004592 25.9996111671 -14.9623631352 -155.0462833023 0.03 + 6 0.0000096557 +0.0000001505 25.9996110893 -14.9623057241 -155.0462831518 0.03 + 7 0.0000037741 +0.0000000013 25.9996111278 -14.9623248688 -155.0462831505 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462831505 a.u. +CENTER OF MASS: {-0.103449, -0.600378, -0.108322} ANGS +DIPOLE MOMENT: {-0.474212, 1.598177, -0.901601} (|D| = 1.895238) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0023787750 0.0037644812 -0.0017851760 + 0.0000294833 -0.0000785801 -0.0029729325 + -0.0007687070 -0.0006372465 0.0022841586 + -0.0018702551 -0.0032499552 0.0025332558 + 0.0000066935 -0.0001033833 -0.0002541133 + -0.0000225743 0.0000595161 -0.0002317698 + -0.0000902728 0.0000210136 -0.0003997677 + 0.0000357741 0.0001200913 -0.0001827745 + 0.0003010801 0.0001040635 0.0010091232 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.022083e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0462831505 -2.527e-05 N 6.484e-04 N 1.009e-03 N 4.261e-03 N 6.783e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2346 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.0236e+00 6.7360e-01 4.1839e-01 ... 2.2518e-02 7.1709e-03 9.3909e-11 +-=# Hessian smallest eigenvalue is 9.39086e-11, adding 9.99999e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2742e-03, Expected Delta-E: -9.1672e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.47e-03 <<< + >>> Purifying P... IDMP = 1.01e-05 <<< + >>> Purifying P... IDMP = 2.04e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0025489985 -155.0462091509 25.9995897338 -14.9618272520 -155.0462091509 0.04 + 2 0.0006536369 -0.0000802071 25.9995897680 -14.9614301384 -155.0462893581 0.03 + 3 0.0003331134 -0.0000056562 25.9995902418 -14.9619222595 -155.0462950142 0.03 + 4 0.0000999487 -0.0000003570 25.9995900166 -14.9615019569 -155.0462953712 0.03 + 5 0.0000115996 -0.0000000608 25.9995899914 -14.9616331158 -155.0462954321 0.03 + 6 0.0000032766 -0.0000001540 25.9995899541 -14.9616179858 -155.0462955861 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462955861 a.u. +CENTER OF MASS: {-0.103938, -0.600601, -0.106141} ANGS +DIPOLE MOMENT: {-0.473187, 1.590962, -0.916303} (|D| = 1.895963) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020287985 0.0038646413 -0.0020327314 + 0.0002327512 0.0003885920 -0.0036543208 + -0.0005703873 -0.0009369198 0.0031435828 + -0.0017815141 -0.0033325263 0.0025511470 + 0.0000176981 -0.0000412099 -0.0000926929 + 0.0000178039 0.0000115800 -0.0001227807 + -0.0000593629 -0.0000018146 0.0000034711 + 0.0000672049 0.0000287279 0.0000232282 + 0.0000470124 0.0000189299 0.0001810968 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0462955861 -1.244e-05 N 1.535e-04 Y 1.811e-04 Y 2.274e-03 N 2.872e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3565 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.0355e+00 6.8553e-01 4.1775e-01 ... 2.1739e-02 8.5308e-03 7.4831e-11 +-=# Hessian smallest eigenvalue is 7.48305e-11, adding 9.99999e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.6184e-03, Expected Delta-E: -5.5271e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9292 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.69e-03 <<< + >>> Purifying P... IDMP = 4.58e-06 <<< + >>> Purifying P... IDMP = 3.99e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016793746 -155.0462660929 25.9995741084 -14.9612401068 -155.0462660929 0.04 + 2 0.0004265521 -0.0000328619 25.9995747041 -14.9610897071 -155.0462989548 0.03 + 3 0.0001289090 -0.0000024289 25.9995752623 -14.9612709511 -155.0463013837 0.03 + 4 0.0000692995 -0.0000000406 25.9995750641 -14.9610732177 -155.0463014243 0.03 + 5 0.0000084309 -0.0000000566 25.9995751566 -14.9611686247 -155.0463014808 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463014808 a.u. +CENTER OF MASS: {-0.104411, -0.600800, -0.105907} ANGS +DIPOLE MOMENT: {-0.474035, 1.588022, -0.922474} (|D| = 1.896702) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016891335 0.0037909299 -0.0021761204 + 0.0003622036 0.0007584445 -0.0041292039 + -0.0003977272 -0.0011643534 0.0037404767 + -0.0016821796 -0.0033410289 0.0025311137 + 0.0000582615 0.0000578930 0.0000586649 + 0.0000746246 -0.0000004576 -0.0000377505 + -0.0000337205 -0.0000271520 0.0002638435 + 0.0000745831 -0.0000375104 0.0001545913 + -0.0001451808 -0.0000367651 -0.0004056125 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0463014808 -5.895e-06 N 2.695e-04 Y 4.056e-04 Y 1.618e-03 N 2.772e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0665 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.0769e+00 7.8697e-01 4.1975e-01 ... 1.3710e-02 7.6322e-03 6.6130e-11 +-=# Hessian smallest eigenvalue is 6.61297e-11, adding 9.99999e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.4713e-03, Expected Delta-E: -4.5038e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.11e-03 <<< + >>> Purifying P... IDMP = 7.21e-06 <<< + >>> Purifying P... IDMP = 1.04e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022105505 -155.0462490926 25.9995510558 -14.9609230621 -155.0462490926 0.04 + 2 0.0005466996 -0.0000547038 25.9995523954 -14.9608639003 -155.0463037964 0.03 + 3 0.0000748037 -0.0000040662 25.9995529184 -14.9609409840 -155.0463078626 0.03 + 4 0.0000519141 -0.0000000845 25.9995528503 -14.9608274033 -155.0463079470 0.03 + 5 0.0000115213 -0.0000000427 25.9995529892 -14.9609043204 -155.0463079897 0.03 + 6 0.0000033590 -0.0000000710 25.9995529685 -14.9608935551 -155.0463080607 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463080607 a.u. +CENTER OF MASS: {-0.104927, -0.600947, -0.105974} ANGS +DIPOLE MOMENT: {-0.476510, 1.584431, -0.927321} (|D| = 1.896684) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0015039760 0.0037619372 -0.0023561326 + 0.0004222341 0.0010313215 -0.0044117214 + -0.0002850067 -0.0013411352 0.0040535169 + -0.0016172504 -0.0033618133 0.0025914521 + 0.0000921215 0.0001178898 0.0001547583 + 0.0001021994 -0.0000043679 0.0000511510 + -0.0000161823 -0.0000543997 0.0004088262 + 0.0000568270 -0.0000802647 0.0002231194 + -0.0002589212 -0.0000691664 -0.0007149654 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0463080607 -6.580e-06 N 4.799e-04 N 7.150e-04 N 1.471e-03 N 2.954e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4610 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.1046e+00 7.8772e-01 4.2137e-01 ... 1.1770e-02 4.3388e-03 5.4199e-11 +-=# Hessian smallest eigenvalue is 5.41994e-11, adding 9.99999e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.5929e-03, Expected Delta-E: -6.3897e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.32e-03 <<< + >>> Purifying P... IDMP = 3.06e-05 <<< + >>> Purifying P... IDMP = 2.02e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0047448325 -155.0460517541 25.9994888622 -14.9607821798 -155.0460517541 0.04 + 2 0.0012432443 -0.0002456907 25.9994911976 -14.9607682174 -155.0462974448 0.03 + 3 0.0001500835 -0.0000183195 25.9994922033 -14.9608348471 -155.0463157643 0.03 + 4 0.0000877373 -0.0000004563 25.9994922179 -14.9607028797 -155.0463162207 0.03 + 5 0.0000237142 -0.0000000329 25.9994922219 -14.9608095733 -155.0463162536 0.03 + 6 0.0000078611 -0.0000001277 25.9994922129 -14.9607775781 -155.0463163813 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463163813 a.u. +CENTER OF MASS: {-0.105746, -0.601025, -0.105275} ANGS +DIPOLE MOMENT: {-0.482494, 1.573730, -0.938867} (|D| = 1.894967) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0014923612 0.0039364700 -0.0027019148 + 0.0004006406 0.0012316808 -0.0045657391 + -0.0001969874 -0.0015203811 0.0041962247 + -0.0015767576 -0.0034824066 0.0028053344 + 0.0000922621 0.0001108544 0.0002016755 + 0.0001025892 -0.0000075248 0.0002079067 + -0.0000113757 -0.0000808121 0.0004506695 + 0.0000167430 -0.0001096160 0.0002333369 + -0.0003194759 -0.0000782599 -0.0008274958 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0463163813 -8.321e-06 N 5.664e-04 N 8.275e-04 N 2.593e-03 N 5.180e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3022 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.0907e+00 7.3389e-01 4.1994e-01 ... 1.1959e-02 3.4439e-03 5.6703e-11 +-=# Hessian smallest eigenvalue is 5.67033e-11, adding 9.99999e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3273e-03, Expected Delta-E: -3.0123e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.07e-03 <<< + >>> Purifying P... IDMP = 7.86e-06 <<< + >>> Purifying P... IDMP = 1.30e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0023895844 -155.0462535407 25.9994482148 -14.9610629245 -155.0462535407 0.04 + 2 0.0006453145 -0.0000620103 25.9994493197 -14.9611762082 -155.0463155511 0.03 + 3 0.0000779708 -0.0000046433 25.9994496638 -14.9610769313 -155.0463201944 0.03 + 4 0.0000440295 -0.0000001075 25.9994497139 -14.9611722738 -155.0463203018 0.03 + 5 0.0000095174 -0.0000000155 25.9994496899 -14.9611184279 -155.0463203173 0.03 + 6 0.0000033000 -0.0000001229 25.9994497501 -14.9611268602 -155.0463204402 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463204402 a.u. +CENTER OF MASS: {-0.105873, -0.600798, -0.104546} ANGS +DIPOLE MOMENT: {-0.486182, 1.565625, -0.945167} (|D| = 1.892325) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0017470887 0.0041427593 -0.0028378199 + 0.0002784250 0.0010119382 -0.0043508723 + -0.0002677246 -0.0013494420 0.0038725142 + -0.0016108752 -0.0035541309 0.0029887683 + 0.0000394515 0.0000078177 0.0001302383 + 0.0000533454 -0.0000169195 0.0002373537 + -0.0000429075 -0.0000800456 0.0002759513 + -0.0000003901 -0.0001026087 0.0001507115 + -0.0001964123 -0.0000593642 -0.0004668478 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0463204402 -4.059e-06 N 3.473e-04 N 4.960e-04 N 1.327e-03 N 2.373e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3475 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.0053e+00 6.2843e-01 4.0634e-01 ... 1.2083e-02 4.1189e-03 5.0934e-11 +-=# Hessian smallest eigenvalue is 5.09342e-11, adding 9.99999e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 16 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.3010e-04, Expected Delta-E: -1.8360e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.43e-04 <<< + >>> Purifying P... IDMP = 1.60e-06 <<< + >>> Purifying P... IDMP = 5.19e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010930804 -155.0463068351 25.9994203777 -14.9615141202 -155.0463068351 0.04 + 2 0.0003079458 -0.0000146111 25.9994207835 -14.9615968329 -155.0463214462 0.03 + 3 0.0000546373 -0.0000010738 25.9994208755 -14.9615323209 -155.0463225199 0.03 + 4 0.0000317197 -0.0000000582 25.9994209739 -14.9615713850 -155.0463225782 0.03 + 5 0.0000057320 -0.0000000087 25.9994209687 -14.9615634585 -155.0463225869 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463225869 a.u. +CENTER OF MASS: {-0.105572, -0.600463, -0.103655} ANGS +DIPOLE MOMENT: {-0.488328, 1.559184, -0.949440} (|D| = 1.889697) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020517357 0.0043557635 -0.0028455543 + 0.0001363024 0.0006285414 -0.0040594381 + -0.0003891819 -0.0010658990 0.0034456423 + -0.0016680063 -0.0036060478 0.0031107892 + -0.0000302209 -0.0001191239 0.0000281724 + -0.0000027119 -0.0000337016 0.0001992388 + -0.0000797085 -0.0000549497 0.0000806533 + 0.0000073356 -0.0000714491 0.0000437377 + -0.0000255451 -0.0000331288 -0.0000032458 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 16 -155.0463225869 -2.147e-06 N 2.074e-04 Y 3.170e-04 Y 9.301e-04 Y 1.767e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1692 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 9.4832e-01 6.2298e-01 4.0741e-01 ... 1.1836e-02 4.4684e-03 4.9556e-11 +-=# Hessian smallest eigenvalue is 4.95562e-11, adding 1.00000e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 17 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.1923e-04, Expected Delta-E: -5.9875e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.68e-04 <<< + >>> Purifying P... IDMP = 1.62e-07 <<< + >>> Purifying P... IDMP = 8.60e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002381930 -155.0463226045 25.9994133238 -14.9616709076 -155.0463226045 0.04 + 2 0.0000777176 -0.0000010215 25.9994133469 -14.9616575496 -155.0463236260 0.03 + 3 0.0000352617 -0.0000000480 25.9994132743 -14.9616906786 -155.0463236739 0.03 + 4 0.0000100836 -0.0000000341 25.9994133335 -14.9616556578 -155.0463237080 0.03 + 5 0.0000021431 +0.0000001583 25.9994132668 -14.9616709430 -155.0463235497 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463235497 a.u. +CENTER OF MASS: {-0.105277, -0.600331, -0.103267} ANGS +DIPOLE MOMENT: {-0.488765, 1.557443, -0.950898} (|D| = 1.889107) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0021156579 0.0043922924 -0.0028042872 + 0.0001080447 0.0004913154 -0.0039893272 + -0.0004208818 -0.0009689071 0.0033609303 + -0.0016801502 -0.0036120304 0.0031141580 + -0.0000537888 -0.0001420473 -0.0000040214 + -0.0000148226 -0.0000397231 0.0001685065 + -0.0000836676 -0.0000379438 0.0000361676 + 0.0000107003 -0.0000560571 0.0000221987 + 0.0000189116 -0.0000268948 0.0000956705 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 17 -155.0463235497 -9.628e-07 Y 2.267e-04 Y 3.477e-04 Y 2.192e-04 Y 3.079e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0463235497 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 13/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 2.652900 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.477e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.396829e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0463235497 - - 2.267e-04 Y 3.477e-04 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7435e-02, Expected Delta-E: -3.5159e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.05e-03 <<< + >>> Purifying P... IDMP = 6.82e-05 <<< + >>> Purifying P... IDMP = 8.60e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0040168818 -155.0465302955 25.9995112304 -14.9615072205 -155.0465302955 0.04 + 2 0.0011578532 -0.0002180283 25.9995113752 -14.9614863398 -155.0467483238 0.03 + 3 0.0002139559 -0.0000162887 25.9995109884 -14.9617137158 -155.0467646125 0.03 + 4 0.0001008171 -0.0000005798 25.9995108818 -14.9614344445 -155.0467651924 0.03 + 5 0.0000382479 -0.0000000591 25.9995108463 -14.9616332947 -155.0467652515 0.03 + 6 0.0000081880 -0.0000000500 25.9995109456 -14.9615714597 -155.0467653016 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0467653016 a.u. +CENTER OF MASS: {-0.104868, -0.602383, -0.102428} ANGS +DIPOLE MOMENT: {-0.489571, 1.577913, -0.938613} (|D| = 1.900128) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011611833 0.0028846656 -0.0020444449 + 0.0001767099 -0.0002350745 -0.0011227711 + -0.0001067389 -0.0004346731 0.0018611554 + -0.0013136590 -0.0023819395 0.0021485814 + 0.0002776321 0.0004262557 0.0004526765 + -0.0002639542 -0.0002023736 -0.0004733261 + 0.0004530381 0.0009356713 0.0000352789 + -0.0003135402 -0.0008209645 -0.0007276098 + -0.0000706692 -0.0001715666 -0.0001295476 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.471217e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0467653016 -4.427e-04 N 8.360e-04 N 1.306e-03 N 1.748e-02 N 2.944e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2592 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5544e-01 4.1595e-01 3.4649e-01 ... 4.9952e-02 2.3000e-02 7.5623e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4037e-02, Expected Delta-E: -2.4952e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.31e-03 <<< + >>> Purifying P... IDMP = 1.42e-05 <<< + >>> Purifying P... IDMP = 3.01e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0033425145 -155.0469152461 25.9995736258 -14.9617691570 -155.0469152461 0.04 + 2 0.0010156383 -0.0001185532 25.9995724200 -14.9620478607 -155.0470337993 0.03 + 3 0.0001689356 -0.0000093341 25.9995718462 -14.9617611797 -155.0470431334 0.03 + 4 0.0001268922 -0.0000002709 25.9995718775 -14.9621144640 -155.0470434043 0.03 + 5 0.0000122524 -0.0000000764 25.9995718200 -14.9619276727 -155.0470434807 0.03 + 6 0.0000030622 +0.0000001221 25.9995717163 -14.9619267372 -155.0470433586 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0470433586 a.u. +CENTER OF MASS: {-0.104909, -0.602844, -0.102862} ANGS +DIPOLE MOMENT: {-0.485758, 1.584278, -0.933348} (|D| = 1.901850) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006324874 0.0016939913 -0.0012169432 + 0.0001402283 -0.0000884590 -0.0014722041 + -0.0002391853 -0.0006745144 0.0021948892 + -0.0010561735 -0.0018603520 0.0017902861 + 0.0004478897 0.0007280314 0.0003000193 + -0.0001320564 -0.0001371934 -0.0007241054 + 0.0004308285 0.0007052615 -0.0002542782 + -0.0002209280 -0.0004727474 -0.0006597791 + -0.0000030974 0.0001059866 0.0000421149 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.137992e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0470433586 -2.781e-04 N 6.669e-04 N 7.336e-04 N 1.404e-02 N 2.223e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1144 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5633e-01 4.1745e-01 3.5187e-01 ... 4.9841e-02 2.3018e-02 2.0578e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.4552e-02, Expected Delta-E: -1.9291e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.10e-03 <<< + >>> Purifying P... IDMP = 1.95e-05 <<< + >>> Purifying P... IDMP = 5.66e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038269455 -155.0471193686 25.9995856411 -14.9620532855 -155.0471193686 0.04 + 2 0.0010277243 -0.0001214978 25.9995833564 -14.9622374629 -155.0472408664 0.03 + 3 0.0002279329 -0.0000095737 25.9995827430 -14.9618972001 -155.0472504401 0.03 + 4 0.0001382787 -0.0000002942 25.9995826632 -14.9622919524 -155.0472507343 0.03 + 5 0.0000211997 -0.0000000913 25.9995825923 -14.9620847569 -155.0472508255 0.03 + 6 0.0000041942 -0.0000001166 25.9995826881 -14.9620944852 -155.0472509421 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0472509421 a.u. +CENTER OF MASS: {-0.104857, -0.601779, -0.104961} ANGS +DIPOLE MOMENT: {-0.480329, 1.579904, -0.930149} (|D| = 1.895255) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006250341 0.0014566983 -0.0010076236 + 0.0001807793 0.0005203427 -0.0032353290 + -0.0005343865 -0.0010836553 0.0032095819 + -0.0009871277 -0.0020039855 0.0020949865 + 0.0003161096 0.0006412898 -0.0001500879 + 0.0001717220 0.0000573931 -0.0005742239 + 0.0001738409 0.0000440039 -0.0003328410 + 0.0000028283 0.0002028901 -0.0001106728 + 0.0000511991 0.0001650193 0.0001062077 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.117774e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0472509421 -2.076e-04 N 7.429e-04 N 1.190e-03 N 1.455e-02 N 2.126e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0761 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5648e-01 4.1734e-01 3.5930e-01 ... 4.6254e-02 2.2998e-02 1.6587e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.0488e-02, Expected Delta-E: -1.1213e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.62e-03 <<< + >>> Purifying P... IDMP = 1.10e-05 <<< + >>> Purifying P... IDMP = 2.38e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027295090 -155.0472995297 25.9995823502 -14.9621582664 -155.0472995297 0.04 + 2 0.0007268709 -0.0000629898 25.9995807342 -14.9621982240 -155.0473625195 0.03 + 3 0.0001583388 -0.0000049588 25.9995803451 -14.9620343168 -155.0473674784 0.03 + 4 0.0000928288 -0.0000001593 25.9995803361 -14.9622453145 -155.0473676376 0.03 + 5 0.0000135998 -0.0000000352 25.9995802958 -14.9621183440 -155.0473676728 0.03 + 6 0.0000023902 +0.0000001418 25.9995802826 -14.9621298405 -155.0473675311 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0473675311 a.u. +CENTER OF MASS: {-0.104297, -0.600506, -0.107403} ANGS +DIPOLE MOMENT: {-0.479867, 1.577809, -0.923131} (|D| = 1.889953) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0010216792 0.0022518035 -0.0017245215 + 0.0002178007 0.0007142195 -0.0038514049 + -0.0005618178 -0.0010429339 0.0034317516 + -0.0010926113 -0.0023981756 0.0025634883 + 0.0000879345 0.0002759002 -0.0002479968 + 0.0002050810 0.0000824455 -0.0002249718 + 0.0000273399 -0.0001676807 -0.0001349280 + 0.0000402281 0.0002255041 0.0001075663 + 0.0000543660 0.0000589192 0.0000810127 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.893173e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0473675311 -1.166e-04 N 5.116e-04 N 7.779e-04 N 1.049e-02 N 1.632e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0398 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5630e-01 4.1714e-01 3.5149e-01 ... 3.7283e-02 2.2613e-02 1.5442e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.9780e-03, Expected Delta-E: -6.2238e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.56e-03 <<< + >>> Purifying P... IDMP = 3.79e-06 <<< + >>> Purifying P... IDMP = 1.22e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0011552522 -155.0474118347 25.9995853856 -14.9621107880 -155.0474118347 0.04 + 2 0.0003320357 -0.0000178766 25.9995850681 -14.9621399054 -155.0474297113 0.03 + 3 0.0000876878 -0.0000013429 25.9995849221 -14.9620640675 -155.0474310543 0.03 + 4 0.0000502053 -0.0000000742 25.9995850489 -14.9621633841 -155.0474311284 0.03 + 5 0.0000063374 -0.0000000095 25.9995850252 -14.9621025088 -155.0474311379 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474311379 a.u. +CENTER OF MASS: {-0.103577, -0.599892, -0.109143} ANGS +DIPOLE MOMENT: {-0.483617, 1.580339, -0.914761} (|D| = 1.888953) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0013271486 0.0028973832 -0.0023267605 + 0.0002252899 0.0006441562 -0.0035924338 + -0.0004856364 -0.0009462071 0.0031747640 + -0.0011939290 -0.0026013217 0.0027776267 + 0.0000089961 0.0000311005 -0.0001363547 + 0.0000802660 0.0000065854 -0.0000004028 + -0.0000085281 -0.0000620482 -0.0000203895 + 0.0000112987 0.0000503176 0.0000592676 + 0.0000350961 -0.0000199620 0.0000646812 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.150009e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0474311379 -6.361e-05 N 1.521e-04 Y 2.080e-04 Y 4.978e-03 N 7.893e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0220 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5624e-01 4.1727e-01 3.5017e-01 ... 2.9376e-02 2.0208e-02 1.5503e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2494e-03, Expected Delta-E: -3.6586e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.40e-03 <<< + >>> Purifying P... IDMP = 3.41e-06 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007086825 -155.0474571390 25.9995873756 -14.9620790505 -155.0474571390 0.04 + 2 0.0002440483 -0.0000103373 25.9995876454 -14.9621529494 -155.0474674763 0.03 + 3 0.0000928114 -0.0000007576 25.9995877907 -14.9620568839 -155.0474682339 0.03 + 4 0.0000396545 -0.0000000476 25.9995878729 -14.9621610494 -155.0474682814 0.03 + 5 0.0000059703 +0.0000000057 25.9995878486 -14.9621105287 -155.0474682758 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474682758 a.u. +CENTER OF MASS: {-0.102872, -0.599576, -0.110548} ANGS +DIPOLE MOMENT: {-0.488590, 1.584078, -0.906681} (|D| = 1.889469) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0014553930 0.0031655193 -0.0026067181 + 0.0002112471 0.0005616840 -0.0033011014 + -0.0004099104 -0.0008861167 0.0029655798 + -0.0012404374 -0.0026663567 0.0028347304 + -0.0000001607 -0.0000629308 -0.0000390382 + -0.0000143909 -0.0000438189 0.0000879339 + 0.0000007881 0.0000309803 0.0000071478 + -0.0000139521 -0.0000629410 -0.0000128019 + 0.0000114123 -0.0000360159 0.0000642708 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.984075e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0474682758 -3.714e-05 N 9.341e-05 Y 1.577e-04 Y 2.249e-03 N 3.528e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0151 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5622e-01 4.1735e-01 3.6211e-01 ... 2.5269e-02 1.2143e-02 1.4924e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1851e-03, Expected Delta-E: -2.2703e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.63e-03 <<< + >>> Purifying P... IDMP = 4.80e-06 <<< + >>> Purifying P... IDMP = 4.81e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011971853 -155.0474714784 25.9995821060 -14.9620729215 -155.0474714784 0.04 + 2 0.0003762593 -0.0000189706 25.9995827809 -14.9621678269 -155.0474904490 0.03 + 3 0.0001185885 -0.0000013268 25.9995830054 -14.9620456284 -155.0474917758 0.03 + 4 0.0000522401 -0.0000000857 25.9995832063 -14.9621821305 -155.0474918615 0.03 + 5 0.0000072404 +0.0000000027 25.9995831759 -14.9621155792 -155.0474918588 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474918588 a.u. +CENTER OF MASS: {-0.101985, -0.599221, -0.112374} ANGS +DIPOLE MOMENT: {-0.494993, 1.588746, -0.896690} (|D| = 1.890287) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0015211776 0.0032852526 -0.0027294779 + 0.0001899417 0.0005186854 -0.0030913849 + -0.0003371467 -0.0008704521 0.0028238516 + -0.0012669208 -0.0027088363 0.0028478412 + 0.0000105510 -0.0000958167 0.0000289784 + -0.0000779088 -0.0000685470 0.0001271452 + 0.0000085249 0.0000945896 0.0000088990 + -0.0000259188 -0.0001149525 -0.0000669463 + -0.0000222966 -0.0000399185 0.0000510955 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.240239e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0474918588 -2.358e-05 N 1.991e-04 Y 3.134e-04 Y 1.185e-03 Y 1.748e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0388 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5629e-01 4.1758e-01 3.6746e-01 ... 2.4236e-02 6.9959e-03 1.4155e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.2088e-04, Expected Delta-E: -1.4282e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.74e-03 <<< + >>> Purifying P... IDMP = 5.22e-06 <<< + >>> Purifying P... IDMP = 6.05e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015566668 -155.0474757901 25.9995694929 -14.9620867364 -155.0474757901 0.04 + 2 0.0004616755 -0.0000283654 25.9995703139 -14.9622070210 -155.0475041555 0.03 + 3 0.0001395401 -0.0000020416 25.9995706054 -14.9620516849 -155.0475061971 0.03 + 4 0.0000629930 -0.0000001060 25.9995708563 -14.9622242530 -155.0475063031 0.03 + 5 0.0000069167 -0.0000000283 25.9995708827 -14.9621435191 -155.0475063314 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475063314 a.u. +CENTER OF MASS: {-0.101095, -0.598824, -0.114456} ANGS +DIPOLE MOMENT: {-0.500494, 1.593683, -0.886290} (|D| = 1.890986) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0014954419 0.0032268184 -0.0026632337 + 0.0001732320 0.0005388270 -0.0030640971 + -0.0002914271 -0.0008996040 0.0028009442 + -0.0012574442 -0.0027206637 0.0028157610 + 0.0000224448 -0.0000668930 0.0000507814 + -0.0000811577 -0.0000559190 0.0001018485 + 0.0000118668 0.0000930756 -0.0000038741 + -0.0000238788 -0.0000917246 -0.0000721637 + -0.0000490761 -0.0000239105 0.0000340429 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.570669e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0475063314 -1.447e-05 N 1.805e-04 Y 2.662e-04 Y 6.209e-04 Y 8.744e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0133 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5628e-01 4.1728e-01 3.5509e-01 ... 2.3544e-02 5.7620e-03 1.4034e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.3295e-04, Expected Delta-E: -8.4601e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.13e-03 <<< + >>> Purifying P... IDMP = 1.72e-06 <<< + >>> Purifying P... IDMP = 5.46e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009290981 -155.0475051519 25.9995625468 -14.9621421499 -155.0475051519 0.04 + 2 0.0002512462 -0.0000095195 25.9995628704 -14.9622153150 -155.0475146714 0.03 + 3 0.0000808817 -0.0000006846 25.9995629464 -14.9621158951 -155.0475153561 0.03 + 4 0.0000361717 -0.0000000277 25.9995630241 -14.9622241334 -155.0475153838 0.03 + 5 0.0000036575 -0.0000000083 25.9995630222 -14.9621766061 -155.0475153921 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475153921 a.u. +CENTER OF MASS: {-0.100806, -0.598625, -0.115536} ANGS +DIPOLE MOMENT: {-0.500454, 1.596124, -0.881896} (|D| = 1.890980) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0014129934 0.0030635611 -0.0024876060 + 0.0001792349 0.0005962715 -0.0031909108 + -0.0003059347 -0.0009368221 0.0028801884 + -0.0012240405 -0.0026969686 0.0027660562 + 0.0000251819 -0.0000110480 0.0000209468 + -0.0000345084 -0.0000236059 0.0000450219 + 0.0000043420 0.0000455644 -0.0000158136 + -0.0000105994 -0.0000285918 -0.0000365501 + -0.0000466731 -0.0000083583 0.0000186674 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.555380e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0475153921 -9.061e-06 N 7.187e-05 Y 8.995e-05 Y 4.329e-04 Y 8.226e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0710 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5623e-01 4.1721e-01 3.5182e-01 ... 2.0000e-02 5.5453e-03 1.4288e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.1520e-04, Expected Delta-E: -4.9709e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.61e-04 <<< + >>> Purifying P... IDMP = 7.13e-07 <<< + >>> Purifying P... IDMP = 1.22e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0003654060 -155.0475175893 25.9995611920 -14.9621868689 -155.0475175893 0.04 + 2 0.0000997524 -0.0000020931 25.9995609675 -14.9622010178 -155.0475196824 0.03 + 3 0.0000278391 -0.0000001600 25.9995609608 -14.9621740556 -155.0475198424 0.03 + 4 0.0000162847 +0.0000000301 25.9995609035 -14.9622124483 -155.0475198123 0.03 + 5 0.0000026273 -0.0000000614 25.9995609303 -14.9621897234 -155.0475198737 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475198737 a.u. +CENTER OF MASS: {-0.100921, -0.598582, -0.115827} ANGS +DIPOLE MOMENT: {-0.497210, 1.596940, -0.881515} (|D| = 1.890636) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0013552779 0.0029636361 -0.0023805765 + 0.0001963947 0.0006361775 -0.0033002877 + -0.0003411266 -0.0009558185 0.0029475294 + -0.0012039414 -0.0026774267 0.0027388498 + 0.0000230942 0.0000220445 -0.0000069022 + 0.0000025131 -0.0000045879 0.0000124310 + -0.0000019221 0.0000060780 -0.0000161935 + -0.0000032100 0.0000094016 -0.0000062922 + -0.0000270813 0.0000004905 0.0000114435 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0475198737 -4.482e-06 N 2.767e-05 Y 4.400e-05 Y 5.152e-04 Y 1.001e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9016 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5623e-01 4.1811e-01 3.5895e-01 ... 1.2674e-02 5.3740e-03 1.4469e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.9441e-04, Expected Delta-E: -2.9909e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.71e-04 <<< + >>> Purifying P... IDMP = 6.35e-07 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003417398 -155.0475216912 25.9995622824 -14.9621999544 -155.0475216912 0.04 + 2 0.0000515272 -0.0000013798 25.9995620363 -14.9621909157 -155.0475230710 0.03 + 3 0.0000141741 -0.0000000612 25.9995618271 -14.9621926506 -155.0475231322 0.03 + 4 0.0000051477 -0.0000000451 25.9995618348 -14.9621937541 -155.0475231773 0.04 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475231773 a.u. +CENTER OF MASS: {-0.101174, -0.598604, -0.115820} ANGS +DIPOLE MOMENT: {-0.493033, 1.597381, -0.882342} (|D| = 1.890300) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0013329263 0.0029351526 -0.0023472941 + 0.0002148323 0.0006511117 -0.0033421597 + -0.0003798722 -0.0009647412 0.0029747460 + -0.0012011741 -0.0026716330 0.0027295890 + 0.0000214320 0.0000311929 -0.0000187912 + 0.0000206362 0.0000020817 0.0000016032 + -0.0000044680 -0.0000099678 -0.0000102654 + -0.0000014754 0.0000238251 0.0000068947 + -0.0000028353 0.0000029889 0.0000056756 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0475231773 -3.304e-06 N 4.541e-05 Y 7.344e-05 Y 4.944e-04 Y 1.083e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1046 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5636e-01 4.1772e-01 3.6035e-01 ... 8.9986e-03 5.3583e-03 1.4580e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.2684e-04, Expected Delta-E: -1.8048e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.56e-04 <<< + >>> Purifying P... IDMP = 3.03e-07 <<< + >>> Purifying P... IDMP = 8.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002465201 -155.0475240518 25.9995650069 -14.9622013614 -155.0475240518 0.04 + 2 0.0000398616 -0.0000007457 25.9995646559 -14.9621798247 -155.0475247976 0.03 + 3 0.0000118021 -0.0000000812 25.9995646541 -14.9622025338 -155.0475248788 0.03 + 4 0.0000120526 +0.0000000211 25.9995645600 -14.9621755562 -155.0475248576 0.03 + 5 0.0000019291 +0.0000001084 25.9995645391 -14.9621899287 -155.0475247492 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475247492 a.u. +CENTER OF MASS: {-0.101407, -0.598650, -0.115696} ANGS +DIPOLE MOMENT: {-0.489914, 1.597660, -0.883161} (|D| = 1.890108) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0013452034 0.0029611055 -0.0023700318 + 0.0002292830 0.0006498456 -0.0033225197 + -0.0004028367 -0.0009638678 0.0029692789 + -0.0012119930 -0.0026765258 0.0027314700 + 0.0000202343 0.0000208352 -0.0000133034 + 0.0000181648 -0.0000014909 0.0000064404 + -0.0000025216 -0.0000065634 -0.0000061535 + -0.0000062808 0.0000151684 0.0000045114 + 0.0000107439 0.0000015034 0.0000003040 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0475247492 -1.572e-06 N 3.088e-05 Y 4.602e-05 Y 3.268e-04 Y 6.905e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8710 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5632e-01 4.1685e-01 3.5286e-01 ... 8.7683e-03 4.4792e-03 1.4504e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.8122e-04, Expected Delta-E: -1.0994e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.30e-04 <<< + >>> Purifying P... IDMP = 1.56e-07 <<< + >>> Purifying P... IDMP = 8.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002137917 -155.0475249744 25.9995675295 -14.9621916660 -155.0475249744 0.04 + 2 0.0000467007 -0.0000006569 25.9995674030 -14.9621773727 -155.0475256312 0.03 + 3 0.0000087978 -0.0000000340 25.9995673224 -14.9621879897 -155.0475256653 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475256653 a.u. +CENTER OF MASS: {-0.101561, -0.598683, -0.115682} ANGS +DIPOLE MOMENT: {-0.487896, 1.598254, -0.883122} (|D| = 1.890069) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0013694286 0.0030023252 -0.0024044472 + 0.0002336676 0.0006410986 -0.0032771888 + -0.0004197656 -0.0009638665 0.0029444370 + -0.0012271867 -0.0026866764 0.0027374500 + 0.0000220247 0.0000086441 -0.0000054071 + 0.0000076466 -0.0000070441 0.0000127248 + -0.0000015066 0.0000017772 -0.0000020038 + -0.0000085424 0.0000021754 -0.0000014108 + 0.0000242348 0.0000015629 -0.0000041541 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0475256653 -9.161e-07 Y 1.311e-05 Y 2.601e-05 Y 1.812e-04 Y 3.380e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0475256653 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 14/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 2.792527 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.492e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398391e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0475256653 - - 1.311e-05 Y 2.601e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7865e-02, Expected Delta-E: -2.6161e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.63e-03 <<< + >>> Purifying P... IDMP = 6.81e-05 <<< + >>> Purifying P... IDMP = 8.47e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0044652403 -155.0476286495 25.9997223925 -14.9620151864 -155.0476286495 0.04 + 2 0.0013500840 -0.0002269004 25.9997212881 -14.9619798740 -155.0478555498 0.03 + 3 0.0002458535 -0.0000168915 25.9997202855 -14.9621897406 -155.0478724413 0.03 + 4 0.0000913833 -0.0000006418 25.9997201976 -14.9619263513 -155.0478730832 0.03 + 5 0.0000350095 -0.0000000335 25.9997201111 -14.9621142440 -155.0478731166 0.03 + 6 0.0000079481 -0.0000000060 25.9997200743 -14.9620531170 -155.0478731226 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0478731226 a.u. +CENTER OF MASS: {-0.101246, -0.600484, -0.114984} ANGS +DIPOLE MOMENT: {-0.490330, 1.617420, -0.869941} (|D| = 1.900860) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006539561 0.0019883863 -0.0015625660 + 0.0002005578 -0.0001065077 -0.0002192280 + -0.0001149176 -0.0004496613 0.0011427498 + -0.0008753126 -0.0016190454 0.0016487993 + 0.0002066198 0.0004577619 0.0003599980 + -0.0002013935 -0.0002594221 -0.0005057837 + 0.0004457803 0.0009777119 0.0000842462 + -0.0003082173 -0.0008131576 -0.0007987688 + -0.0000070727 -0.0001760630 -0.0001494479 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.483609e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0478731226 -3.484e-04 N 8.315e-04 N 1.348e-03 N 1.798e-02 N 2.987e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3317 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5492e-01 4.1667e-01 3.4646e-01 ... 4.9972e-02 2.3004e-02 7.9860e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4377e-02, Expected Delta-E: -1.8898e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.41e-03 <<< + >>> Purifying P... IDMP = 1.48e-05 <<< + >>> Purifying P... IDMP = 3.56e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0036381091 -155.0479577730 25.9997884354 -14.9622810256 -155.0479577730 0.04 + 2 0.0010918456 -0.0001223883 25.9997864959 -14.9626168463 -155.0480801613 0.03 + 3 0.0002248248 -0.0000095194 25.9997857406 -14.9622243482 -155.0480896807 0.03 + 4 0.0001456691 -0.0000002957 25.9997857623 -14.9626530290 -155.0480899764 0.03 + 5 0.0000113246 -0.0000001070 25.9997856469 -14.9624566053 -155.0480900834 0.03 + 6 0.0000027783 -0.0000000027 25.9997856723 -14.9624517161 -155.0480900861 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0480900861 a.u. +CENTER OF MASS: {-0.101296, -0.600860, -0.115772} ANGS +DIPOLE MOMENT: {-0.489459, 1.623332, -0.862726} (|D| = 1.902386) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003567888 0.0011335681 -0.0008233675 + 0.0001139961 -0.0000431497 -0.0006219214 + -0.0002541285 -0.0006108621 0.0013664175 + -0.0006079233 -0.0011900969 0.0013480382 + 0.0002831948 0.0005955054 0.0001792259 + -0.0001600974 -0.0002605435 -0.0006876673 + 0.0003971920 0.0007173166 -0.0002341200 + -0.0002193438 -0.0004421529 -0.0006472286 + 0.0000903251 0.0001004210 0.0001206218 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.146478e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0480900861 -2.170e-04 N 6.169e-04 N 7.822e-04 N 1.438e-02 N 2.238e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1481 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5729e-01 4.1855e-01 3.5018e-01 ... 4.9910e-02 2.3024e-02 2.5921e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.4042e-02, Expected Delta-E: -1.4661e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.70e-03 <<< + >>> Purifying P... IDMP = 1.71e-05 <<< + >>> Purifying P... IDMP = 5.25e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0037101576 -155.0481280511 25.9998010884 -14.9625075037 -155.0481280511 0.04 + 2 0.0009635290 -0.0001098180 25.9997990303 -14.9626901793 -155.0482378691 0.03 + 3 0.0002183174 -0.0000085737 25.9997983389 -14.9623181139 -155.0482464428 0.03 + 4 0.0001410707 -0.0000002880 25.9997983814 -14.9627255710 -155.0482467308 0.03 + 5 0.0000164273 -0.0000001009 25.9997983085 -14.9625314855 -155.0482468317 0.03 + 6 0.0000025921 -0.0000002136 25.9997983544 -14.9625359042 -155.0482470453 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0482470453 a.u. +CENTER OF MASS: {-0.101270, -0.599963, -0.118214} ANGS +DIPOLE MOMENT: {-0.488652, 1.620011, -0.856654} (|D| = 1.896595) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004989962 0.0011043231 -0.0008348392 + 0.0001557945 0.0004443074 -0.0021755847 + -0.0004586854 -0.0008247631 0.0021741842 + -0.0005823393 -0.0013395994 0.0017128792 + 0.0001176385 0.0003608651 -0.0001664353 + 0.0000278496 -0.0000673827 -0.0004745720 + 0.0001749514 0.0001297883 -0.0002523457 + -0.0000367467 0.0001388037 -0.0000956778 + 0.0001025416 0.0000536620 0.0001123970 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.122456e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0482470453 -1.570e-04 N 4.779e-04 N 8.670e-04 N 1.404e-02 N 2.088e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0706 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5720e-01 4.1859e-01 3.5261e-01 ... 4.7476e-02 2.2860e-02 2.1778e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 8.9801e-03, Expected Delta-E: -7.8332e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.38e-03 <<< + >>> Purifying P... IDMP = 8.25e-06 <<< + >>> Purifying P... IDMP = 1.26e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022759292 -155.0482790773 25.9998082847 -14.9625948472 -155.0482790773 0.04 + 2 0.0005921221 -0.0000450925 25.9998073599 -14.9626891585 -155.0483241698 0.03 + 3 0.0001321122 -0.0000034755 25.9998069510 -14.9624979441 -155.0483276453 0.03 + 4 0.0000875259 -0.0000001576 25.9998071521 -14.9627233770 -155.0483278028 0.03 + 5 0.0000089129 +0.0000000194 25.9998069324 -14.9626057988 -155.0483277834 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483277834 a.u. +CENTER OF MASS: {-0.101021, -0.599243, -0.120350} ANGS +DIPOLE MOMENT: {-0.490508, 1.620721, -0.848411} (|D| = 1.893974) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007536146 0.0016235490 -0.0015251192 + 0.0001928979 0.0006005593 -0.0025811383 + -0.0004268401 -0.0007451895 0.0023300880 + -0.0006758210 -0.0016197657 0.0020613624 + -0.0000202378 0.0000784350 -0.0001676023 + 0.0000498345 -0.0000084139 -0.0001340329 + 0.0000516044 -0.0000569385 -0.0000940108 + -0.0000069808 0.0001147627 0.0000460602 + 0.0000819237 0.0000130051 0.0000643923 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.894567e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0483277834 -8.074e-05 N 2.573e-04 Y 4.468e-04 Y 8.980e-03 N 1.419e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0307 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5695e-01 4.1888e-01 3.4963e-01 ... 4.0108e-02 2.1864e-02 2.1521e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.9745e-03, Expected Delta-E: -4.2475e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.15e-03 <<< + >>> Purifying P... IDMP = 2.27e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008820793 -155.0483587219 25.9998202871 -14.9625623535 -155.0483587219 0.04 + 2 0.0002553315 -0.0000106524 25.9998202652 -14.9626225961 -155.0483693744 0.03 + 3 0.0000868512 -0.0000008021 25.9998202397 -14.9625290687 -155.0483701764 0.03 + 4 0.0000402239 +0.0000000014 25.9998201866 -14.9626330215 -155.0483701750 0.03 + 5 0.0000044696 -0.0000000307 25.9998202235 -14.9625814444 -155.0483702057 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483702057 a.u. +CENTER OF MASS: {-0.100739, -0.599084, -0.121496} ANGS +DIPOLE MOMENT: {-0.493728, 1.623855, -0.841231} (|D| = 1.894292) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008472658 0.0018767411 -0.0019072785 + 0.0002266922 0.0005846353 -0.0023723160 + -0.0003823195 -0.0007341128 0.0021301695 + -0.0007362947 -0.0016867434 0.0021538050 + -0.0000190789 -0.0000191939 -0.0000668172 + 0.0000057578 -0.0000306839 0.0000271483 + 0.0000201905 0.0000099914 -0.0000221682 + -0.0000224702 0.0000275963 0.0000131338 + 0.0000602589 -0.0000282228 0.0000443191 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.149724e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0483702057 -4.242e-05 N 6.953e-05 Y 1.019e-04 Y 3.975e-03 N 6.033e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9988 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5679e-01 4.2059e-01 3.5112e-01 ... 3.4366e-02 1.7984e-02 2.1657e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.1078e-03, Expected Delta-E: -2.5255e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.54e-04 <<< + >>> Purifying P... IDMP = 1.51e-06 <<< + >>> Purifying P... IDMP = 4.23e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005828903 -155.0483899452 25.9998306246 -14.9625736309 -155.0483899452 0.04 + 2 0.0001382520 -0.0000057967 25.9998308651 -14.9626479698 -155.0483957419 0.03 + 3 0.0000756332 -0.0000004027 25.9998309081 -14.9625563563 -155.0483961446 0.03 + 4 0.0000307243 -0.0000000397 25.9998310299 -14.9626486874 -155.0483961843 0.03 + 5 0.0000034069 +0.0000000239 25.9998309359 -14.9626100160 -155.0483961604 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483961604 a.u. +CENTER OF MASS: {-0.100474, -0.599016, -0.122389} ANGS +DIPOLE MOMENT: {-0.497278, 1.627115, -0.834749} (|D| = 1.895150) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008614275 0.0019387074 -0.0020650590 + 0.0002318620 0.0005621303 -0.0021944967 + -0.0003267791 -0.0007194693 0.0020261958 + -0.0007663325 -0.0017044047 0.0021604735 + -0.0000037783 -0.0000379118 -0.0000085473 + -0.0000171350 -0.0000298189 0.0000938563 + 0.0000136743 0.0000418362 -0.0000165890 + -0.0000266551 -0.0000333957 -0.0000288910 + 0.0000337151 -0.0000176722 0.0000330573 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.977447e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0483961604 -2.595e-05 N 7.152e-05 Y 1.289e-04 Y 2.108e-03 N 3.057e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0277 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5694e-01 4.2073e-01 3.5512e-01 ... 3.0217e-02 1.0470e-02 2.2424e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3870e-03, Expected Delta-E: -1.5590e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.09e-03 <<< + >>> Purifying P... IDMP = 2.01e-06 <<< + >>> Purifying P... IDMP = 7.64e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007115759 -155.0484007166 25.9998396126 -14.9625984630 -155.0484007166 0.04 + 2 0.0001870623 -0.0000101180 25.9998400157 -14.9626760012 -155.0484108345 0.03 + 3 0.0000969475 -0.0000007211 25.9998402601 -14.9625669732 -155.0484115556 0.03 + 4 0.0000391010 -0.0000000195 25.9998402524 -14.9626806330 -155.0484115751 0.03 + 5 0.0000038920 -0.0000000240 25.9998403079 -14.9626312672 -155.0484115992 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484115992 a.u. +CENTER OF MASS: {-0.100181, -0.598931, -0.123524} ANGS +DIPOLE MOMENT: {-0.501617, 1.630920, -0.826732} (|D| = 1.896050) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008675174 0.0019375837 -0.0021305108 + 0.0002303144 0.0005629557 -0.0020714826 + -0.0002788900 -0.0007326754 0.0019419349 + -0.0007884609 -0.0017037733 0.0021460041 + 0.0000208244 -0.0000311306 0.0000306094 + -0.0000299673 -0.0000242893 0.0001268810 + 0.0000072051 0.0000647060 -0.0000113216 + -0.0000268444 -0.0000584325 -0.0000544543 + -0.0000016996 -0.0000149454 0.0000223420 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.234946e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0484115992 -1.544e-05 N 1.161e-04 Y 2.307e-04 Y 1.387e-03 N 2.323e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9903 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5722e-01 4.2220e-01 3.5518e-01 ... 2.8061e-02 4.9376e-03 2.3745e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.4961e-03, Expected Delta-E: -1.0006e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.62e-03 <<< + >>> Purifying P... IDMP = 4.28e-06 <<< + >>> Purifying P... IDMP = 3.57e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013151309 -155.0483894742 25.9998465862 -14.9626500154 -155.0483894742 0.04 + 2 0.0003524592 -0.0000306795 25.9998472141 -14.9627642352 -155.0484201537 0.03 + 3 0.0001530570 -0.0000021950 25.9998475390 -14.9625903017 -155.0484223487 0.03 + 4 0.0000676788 -0.0000000948 25.9998476618 -14.9627793982 -155.0484224435 0.03 + 5 0.0000055645 -0.0000000167 25.9998476488 -14.9626942838 -155.0484224602 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484224602 a.u. +CENTER OF MASS: {-0.099865, -0.598760, -0.125277} ANGS +DIPOLE MOMENT: {-0.506667, 1.636258, -0.814986} (|D| = 1.896907) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008579858 0.0018817702 -0.0020960339 + 0.0002240374 0.0005835153 -0.0020182597 + -0.0002285626 -0.0007463476 0.0018993024 + -0.0007927896 -0.0016932755 0.0021061672 + 0.0000365806 -0.0000053348 0.0000481897 + -0.0000318166 -0.0000107153 0.0001148289 + 0.0000009421 0.0000554352 -0.0000139093 + -0.0000207618 -0.0000620556 -0.0000592531 + -0.0000456145 -0.0000029857 0.0000189652 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.571057e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0484224602 -1.086e-05 N 1.183e-04 Y 2.328e-04 Y 1.496e-03 N 3.452e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0855 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5709e-01 4.2073e-01 3.5176e-01 ... 2.6565e-02 3.4187e-03 2.3817e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.9410e-04, Expected Delta-E: -5.9894e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.40e-03 <<< + >>> Purifying P... IDMP = 2.82e-06 <<< + >>> Purifying P... IDMP = 1.43e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011323214 -155.0484059376 25.9998483320 -14.9627329624 -155.0484059376 0.04 + 2 0.0002984725 -0.0000209111 25.9998485018 -14.9628139377 -155.0484268486 0.03 + 3 0.0001223063 -0.0000015457 25.9998487206 -14.9626736054 -155.0484283943 0.03 + 4 0.0000550941 -0.0000000682 25.9998488359 -14.9628287426 -155.0484284625 0.03 + 5 0.0000042817 +0.0000000117 25.9998487372 -14.9627581193 -155.0484284508 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484284508 a.u. +CENTER OF MASS: {-0.099832, -0.598618, -0.126549} ANGS +DIPOLE MOMENT: {-0.507410, 1.639894, -0.807258} (|D| = 1.896941) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008443754 0.0018111302 -0.0019490874 + 0.0002181802 0.0006032018 -0.0020686057 + -0.0002295551 -0.0007517724 0.0019147405 + -0.0007680247 -0.0016718353 0.0020586255 + 0.0000280409 0.0000142547 0.0000243929 + -0.0000174776 -0.0000032585 0.0000545049 + -0.0000058490 0.0000290700 -0.0000162667 + -0.0000103505 -0.0000280588 -0.0000346567 + -0.0000593415 -0.0000027293 0.0000163538 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.561156e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0484284508 -5.991e-06 N 6.432e-05 Y 1.019e-04 Y 8.941e-04 Y 1.955e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0002 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5687e-01 4.1924e-01 3.5129e-01 ... 2.1594e-02 3.2117e-03 2.1130e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.6852e-04, Expected Delta-E: -3.5632e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.10e-03 <<< + >>> Purifying P... IDMP = 1.64e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007464290 -155.0484217112 25.9998473909 -14.9628003426 -155.0484217112 0.04 + 2 0.0001956496 -0.0000096061 25.9998471527 -14.9628335899 -155.0484313173 0.03 + 3 0.0000721375 -0.0000006915 25.9998470987 -14.9627596845 -155.0484320088 0.03 + 4 0.0000369710 -0.0000000215 25.9998471402 -14.9628518786 -155.0484320303 0.03 + 5 0.0000040241 +0.0000000049 25.9998471078 -14.9628032373 -155.0484320254 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484320254 a.u. +CENTER OF MASS: {-0.100017, -0.598535, -0.127210} ANGS +DIPOLE MOMENT: {-0.504491, 1.641897, -0.803886} (|D| = 1.896463) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008307547 0.0017839176 -0.0018303232 + 0.0002232122 0.0006022105 -0.0021464836 + -0.0002581359 -0.0007430473 0.0019526340 + -0.0007511029 -0.0016620957 0.0020268758 + 0.0000133965 0.0000186954 -0.0000018662 + -0.0000042662 -0.0000011475 0.0000062100 + -0.0000071154 0.0000013578 -0.0000137893 + -0.0000009392 -0.0000010884 -0.0000079442 + -0.0000458069 0.0000011955 0.0000146894 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0484320254 -3.575e-06 N 3.097e-05 Y 6.148e-05 Y 3.685e-04 Y 5.245e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0032 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5698e-01 4.2105e-01 3.5296e-01 ... 1.3544e-02 3.2120e-03 2.0644e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.1260e-04, Expected Delta-E: -2.1463e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.87e-04 <<< + >>> Purifying P... IDMP = 1.08e-06 <<< + >>> Purifying P... IDMP = 1.92e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004470348 -155.0484306959 25.9998463666 -14.9628355350 -155.0484306959 0.04 + 2 0.0001019348 -0.0000038525 25.9998458551 -14.9628277207 -155.0484345484 0.03 + 3 0.0000266609 -0.0000002790 25.9998457211 -14.9628163474 -155.0484348274 0.03 + 4 0.0000151722 -0.0000000804 25.9998456854 -14.9628393070 -155.0484349078 0.03 + 5 0.0000041018 -0.0000000060 25.9998457485 -14.9628200657 -155.0484349138 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484349138 a.u. +CENTER OF MASS: {-0.100294, -0.598514, -0.127376} ANGS +DIPOLE MOMENT: {-0.499844, 1.642754, -0.803588} (|D| = 1.895848) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008279685 0.0017898514 -0.0017834803 + 0.0002360147 0.0005919919 -0.0021818797 + -0.0003009112 -0.0007349331 0.0019734110 + -0.0007506522 -0.0016634176 0.0020132824 + 0.0000054562 0.0000131573 -0.0000142162 + 0.0000051896 -0.0000016478 -0.0000135425 + -0.0000054324 -0.0000079264 -0.0000069360 + 0.0000026359 0.0000131883 0.0000072870 + -0.0000202632 -0.0000002614 0.0000060730 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0484349138 -2.888e-06 N 3.321e-05 Y 6.456e-05 Y 4.126e-04 Y 7.781e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.3457 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5704e-01 4.2183e-01 3.5280e-01 ... 8.7142e-03 3.2342e-03 2.2394e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.1784e-04, Expected Delta-E: -1.2650e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.46e-04 <<< + >>> Purifying P... IDMP = 4.32e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002766819 -155.0484348896 25.9998468215 -14.9628332496 -155.0484348896 0.04 + 2 0.0000443275 -0.0000009188 25.9998464597 -14.9628126480 -155.0484358085 0.03 + 3 0.0000124449 -0.0000000467 25.9998462653 -14.9628317186 -155.0484358551 0.03 + 4 0.0000114794 -0.0000000777 25.9998462699 -14.9628077262 -155.0484359328 0.03 + 5 0.0000022296 +0.0000000735 25.9998462909 -14.9628221062 -155.0484358593 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484358593 a.u. +CENTER OF MASS: {-0.100482, -0.598537, -0.127226} ANGS +DIPOLE MOMENT: {-0.496453, 1.642889, -0.804778} (|D| = 1.895579) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008309084 0.0018091866 -0.0018066453 + 0.0002454088 0.0005810412 -0.0021714284 + -0.0003279410 -0.0007322116 0.0019721428 + -0.0007621083 -0.0016680312 0.0020157273 + 0.0000061344 0.0000054423 -0.0000094245 + 0.0000068194 -0.0000018816 -0.0000060948 + -0.0000015334 -0.0000047499 -0.0000013561 + 0.0000019531 0.0000103852 0.0000060100 + 0.0000003577 0.0000008179 0.0000010686 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0484358593 -9.456e-07 Y 2.144e-05 Y 4.192e-05 Y 4.178e-04 Y 9.326e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0484358593 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 15/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 2.932153 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.502e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.399775e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0484358593 - - 2.144e-05 Y 4.192e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7947e-02, Expected Delta-E: -1.2520e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.59e-03 <<< + >>> Purifying P... IDMP = 6.78e-05 <<< + >>> Purifying P... IDMP = 8.12e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0046924780 -155.0484030582 25.9999357224 -14.9626675261 -155.0484030582 0.04 + 2 0.0014208528 -0.0002328485 25.9999358672 -14.9625675580 -155.0486359067 0.03 + 3 0.0002660032 -0.0000174090 25.9999355984 -14.9628714620 -155.0486533157 0.03 + 4 0.0001388713 -0.0000005677 25.9999353523 -14.9624914487 -155.0486538834 0.03 + 5 0.0000384385 -0.0000001072 25.9999354156 -14.9627374361 -155.0486539906 0.03 + 6 0.0000077789 -0.0000000175 25.9999353944 -14.9626814366 -155.0486540081 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0486540081 a.u. +CENTER OF MASS: {-0.100154, -0.600192, -0.126075} ANGS +DIPOLE MOMENT: {-0.499915, 1.659826, -0.793522} (|D| = 1.906467) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002744340 0.0012184312 -0.0010293300 + 0.0000852447 -0.0001963390 0.0009095345 + -0.0000347850 -0.0001962135 0.0001217325 + -0.0003981211 -0.0008862374 0.0009762527 + 0.0001371894 0.0004152572 0.0003669575 + -0.0002032255 -0.0003457831 -0.0005117366 + 0.0003910905 0.0009534220 0.0001503671 + -0.0002597845 -0.0007791195 -0.0008107775 + 0.0000079573 -0.0001834100 -0.0001730058 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.494774e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0486540081 -2.191e-04 N 8.820e-04 N 1.551e-03 N 1.815e-02 N 3.012e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.7500 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5474e-01 4.1897e-01 3.4642e-01 ... 4.9991e-02 2.3007e-02 7.1821e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4217e-02, Expected Delta-E: -1.1680e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.44e-03 <<< + >>> Purifying P... IDMP = 1.45e-05 <<< + >>> Purifying P... IDMP = 3.10e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0037998617 -155.0486537843 25.9999551494 -14.9628767586 -155.0486537843 0.04 + 2 0.0011406297 -0.0001344750 25.9999540344 -14.9631737085 -155.0487882593 0.03 + 3 0.0001673259 -0.0000104035 25.9999536724 -14.9628801462 -155.0487986627 0.03 + 4 0.0001332456 -0.0000002762 25.9999536404 -14.9632442689 -155.0487989389 0.03 + 5 0.0000112823 -0.0000001156 25.9999537263 -14.9630482423 -155.0487990545 0.03 + 6 0.0000040888 +0.0000001858 25.9999537641 -14.9630458462 -155.0487988687 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0487988687 a.u. +CENTER OF MASS: {-0.100010, -0.600677, -0.125757} ANGS +DIPOLE MOMENT: {-0.500833, 1.663528, -0.791189} (|D| = 1.908963) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000897384 0.0005879751 -0.0002748827 + 0.0000033750 -0.0002040459 0.0003552461 + -0.0001261821 -0.0003475356 0.0004231948 + -0.0002375418 -0.0005933933 0.0006795061 + 0.0002251599 0.0005027238 0.0002533408 + -0.0001981836 -0.0003275821 -0.0006956915 + 0.0003403185 0.0006758965 -0.0001345606 + -0.0001878757 -0.0004069028 -0.0006474722 + 0.0000911875 0.0001128634 0.0000413204 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.155144e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0487988687 -1.449e-04 N 6.134e-04 N 9.084e-04 N 1.422e-02 N 2.224e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2402 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5726e-01 4.2261e-01 3.4992e-01 ... 4.9978e-02 2.3013e-02 2.0845e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.3780e-02, Expected Delta-E: -1.0368e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.11e-03 <<< + >>> Purifying P... IDMP = 2.08e-05 <<< + >>> Purifying P... IDMP = 8.38e-10 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0039939474 -155.0487551515 25.9999530216 -14.9630595411 -155.0487551515 0.04 + 2 0.0010475045 -0.0001456220 25.9999516965 -14.9631813789 -155.0489007735 0.03 + 3 0.0002184747 -0.0000111224 25.9999514112 -14.9629625002 -155.0489118959 0.03 + 4 0.0000909902 -0.0000003473 25.9999513697 -14.9632316850 -155.0489122432 0.03 + 5 0.0000218082 -0.0000000732 25.9999514237 -14.9630561233 -155.0489123164 0.03 + 6 0.0000048064 +0.0000002200 25.9999513700 -14.9630859209 -155.0489120964 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489120964 a.u. +CENTER OF MASS: {-0.100000, -0.600174, -0.126146} ANGS +DIPOLE MOMENT: {-0.500059, 1.656886, -0.795051} (|D| = 1.904583) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002791652 0.0004713788 -0.0002246679 + 0.0001245918 0.0002643044 -0.0013875427 + -0.0003196026 -0.0005504107 0.0013877489 + -0.0003296343 -0.0007470978 0.0010339484 + 0.0000990463 0.0002693096 -0.0000680552 + -0.0000294650 -0.0000504559 -0.0004937224 + 0.0001173808 0.0000349876 -0.0001709383 + -0.0000200920 0.0002046422 -0.0000510775 + 0.0000786089 0.0001033465 -0.0000256950 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.128242e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0489120964 -1.132e-04 N 4.374e-04 N 9.279e-04 N 1.378e-02 N 2.097e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0920 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5712e-01 4.2336e-01 3.5197e-01 ... 4.5781e-02 2.2930e-02 1.7292e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 8.6292e-03, Expected Delta-E: -5.2613e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.29e-03 <<< + >>> Purifying P... IDMP = 7.51e-06 <<< + >>> Purifying P... IDMP = 1.15e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0025816636 -155.0488943004 25.9999648540 -14.9631143335 -155.0488943004 0.04 + 2 0.0006906216 -0.0000674637 25.9999643871 -14.9631125588 -155.0489617642 0.03 + 3 0.0001324030 -0.0000051269 25.9999642014 -14.9631102954 -155.0489668911 0.03 + 4 0.0000533577 -0.0000001205 25.9999640240 -14.9630810378 -155.0489670116 0.03 + 5 0.0000158783 -0.0000000562 25.9999641342 -14.9631214619 -155.0489670677 0.03 + 6 0.0000028858 +0.0000002817 25.9999641511 -14.9630980401 -155.0489667861 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489667861 a.u. +CENTER OF MASS: {-0.100124, -0.599964, -0.126202} ANGS +DIPOLE MOMENT: {-0.499804, 1.654410, -0.796824} (|D| = 1.903104) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004589108 0.0007958554 -0.0009081853 + 0.0001785463 0.0004255572 -0.0017830390 + -0.0003123046 -0.0004653356 0.0015661284 + -0.0004219119 -0.0009587766 0.0013753768 + -0.0000085917 0.0000533761 -0.0000705222 + 0.0000176007 0.0000417915 -0.0001831632 + 0.0000039264 -0.0001547656 -0.0000377626 + 0.0000194609 0.0001923782 0.0001027397 + 0.0000643651 0.0000699192 -0.0000615676 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.897996e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0489667861 -5.469e-05 N 2.776e-04 Y 5.318e-04 N 8.629e-03 N 1.393e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0395 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5694e-01 4.2321e-01 3.4934e-01 ... 3.6096e-02 2.2444e-02 1.5477e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.2917e-03, Expected Delta-E: -2.8765e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.14e-03 <<< + >>> Purifying P... IDMP = 2.20e-06 <<< + >>> Purifying P... IDMP = 1.22e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0014012329 -155.0489706091 25.9999844953 -14.9630211148 -155.0489706091 0.04 + 2 0.0003957265 -0.0000242058 25.9999847082 -14.9630046035 -155.0489948149 0.03 + 3 0.0000669207 -0.0000018330 25.9999847131 -14.9630523040 -155.0489966480 0.03 + 4 0.0000509348 -0.0000000154 25.9999846119 -14.9629706804 -155.0489966634 0.03 + 5 0.0000050908 -0.0000000405 25.9999846506 -14.9630271323 -155.0489967039 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489967039 a.u. +CENTER OF MASS: {-0.100244, -0.600129, -0.125798} ANGS +DIPOLE MOMENT: {-0.501022, 1.654450, -0.798011} (|D| = 1.903957) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005146648 0.0010312542 -0.0013823581 + 0.0002034156 0.0004292412 -0.0015706981 + -0.0002707533 -0.0004542292 0.0013817243 + -0.0004754800 -0.0010348900 0.0015150139 + -0.0000227386 -0.0000392548 0.0000228538 + 0.0000232195 0.0000482177 -0.0000100894 + -0.0000417270 -0.0000919009 0.0000427950 + 0.0000259864 0.0000945418 0.0000827700 + 0.0000434108 0.0000170179 -0.0000820119 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.151656e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0489967039 -2.992e-05 N 9.244e-05 Y 1.120e-04 Y 4.292e-03 N 6.851e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0401 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5701e-01 4.1929e-01 3.4992e-01 ... 2.6776e-02 1.8939e-02 1.5287e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2831e-03, Expected Delta-E: -1.7267e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9269 (1029 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.03e-03 <<< + >>> Purifying P... IDMP = 1.91e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010921242 -155.0489972195 26.0000059820 -14.9629544735 -155.0489972195 0.04 + 2 0.0002730651 -0.0000165837 26.0000065069 -14.9629193857 -155.0490138033 0.03 + 3 0.0000620089 -0.0000012540 26.0000066793 -14.9630012719 -155.0490150572 0.03 + 4 0.0000504729 -0.0000000337 26.0000066428 -14.9628925815 -155.0490150909 0.03 + 5 0.0000034444 +0.0000000069 26.0000066009 -14.9629537733 -155.0490150841 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490150841 a.u. +CENTER OF MASS: {-0.100430, -0.600434, -0.124967} ANGS +DIPOLE MOMENT: {-0.502800, 1.654336, -0.800311} (|D| = 1.905291) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005108336 0.0011485241 -0.0016652087 + 0.0002167137 0.0004252098 -0.0013548323 + -0.0002198197 -0.0004505320 0.0012396410 + -0.0004975246 -0.0010562371 0.0015699652 + -0.0000197725 -0.0000707008 0.0000960989 + 0.0000154993 0.0000387791 0.0000749450 + -0.0000511855 -0.0000370377 0.0000795399 + 0.0000270257 -0.0000048591 0.0000394991 + 0.0000182309 0.0000068587 -0.0000796449 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.988365e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0490150841 -1.838e-05 N 1.189e-04 Y 2.045e-04 Y 2.283e-03 N 3.407e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0645 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5717e-01 4.2203e-01 3.6015e-01 ... 2.4172e-02 8.5987e-03 1.4380e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.4583e-03, Expected Delta-E: -1.1802e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.06e-03 <<< + >>> Purifying P... IDMP = 7.74e-06 <<< + >>> Purifying P... IDMP = 1.43e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016587356 -155.0489770957 26.0000386069 -14.9628236467 -155.0489770957 0.04 + 2 0.0004704511 -0.0000465440 26.0000397326 -14.9627587628 -155.0490236397 0.03 + 3 0.0001307880 -0.0000034888 26.0000401951 -14.9629019850 -155.0490271285 0.03 + 4 0.0000834297 -0.0000000486 26.0000400491 -14.9627182483 -155.0490271771 0.03 + 5 0.0000074855 -0.0000000577 26.0000401198 -14.9628206721 -155.0490272348 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490272348 a.u. +CENTER OF MASS: {-0.100892, -0.601072, -0.123009} ANGS +DIPOLE MOMENT: {-0.505852, 1.652660, -0.807101} (|D| = 1.907507) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005024429 0.0012540546 -0.0019326993 + 0.0002240910 0.0004414261 -0.0010977437 + -0.0001492379 -0.0004928923 0.0010814427 + -0.0005232345 -0.0010635708 0.0016226382 + -0.0000025990 -0.0000841254 0.0001618496 + 0.0000152498 0.0000277053 0.0001446068 + -0.0000630833 0.0000395128 0.0001046619 + 0.0000292587 -0.0001158750 -0.0000196533 + -0.0000328834 -0.0000062377 -0.0000651014 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.240542e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0490272348 -1.215e-05 N 2.552e-04 Y 4.903e-04 N 1.458e-03 N 2.024e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0296 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5739e-01 4.3278e-01 3.6330e-01 ... 2.3913e-02 4.1142e-03 1.4325e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.9523e-04, Expected Delta-E: -8.4748e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.97e-03 <<< + >>> Purifying P... IDMP = 1.70e-05 <<< + >>> Purifying P... IDMP = 6.94e-10 <<< + >>> Purifying P... IDMP = 2.50e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022947355 -155.0489332863 26.0000733963 -14.9626894935 -155.0489332863 0.04 + 2 0.0006786979 -0.0000959147 26.0000748451 -14.9625751717 -155.0490292010 0.03 + 3 0.0002049859 -0.0000071011 26.0000754261 -14.9627912847 -155.0490363021 0.03 + 4 0.0001194019 -0.0000002151 26.0000754375 -14.9625202578 -155.0490365172 0.03 + 5 0.0000110505 -0.0000000930 26.0000754564 -14.9626681678 -155.0490366102 0.03 + 6 0.0000056437 +0.0000000229 26.0000755286 -14.9626427306 -155.0490365873 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490365873 a.u. +CENTER OF MASS: {-0.101662, -0.601992, -0.119823} ANGS +DIPOLE MOMENT: {-0.508795, 1.648250, -0.819710} (|D| = 1.909849) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004859889 0.0012284480 -0.0019880449 + 0.0002259155 0.0005028874 -0.0009815743 + -0.0000968408 -0.0005605275 0.0010246608 + -0.0005188841 -0.0010148095 0.0016238355 + 0.0000258362 -0.0000543655 0.0001603559 + 0.0000034051 0.0000137240 0.0001452980 + -0.0000621078 0.0000712321 0.0001022863 + 0.0000272375 -0.0001763080 -0.0000505420 + -0.0000905514 -0.0000102775 -0.0000362753 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.573525e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0490365873 -9.352e-06 N 2.982e-04 Y 5.603e-04 N 8.952e-04 Y 1.808e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1036 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5722e-01 4.3043e-01 3.5590e-01 ... 2.3788e-02 2.8189e-03 1.4658e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.7651e-04, Expected Delta-E: -5.5597e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.55e-03 <<< + >>> Purifying P... IDMP = 1.24e-05 <<< + >>> Purifying P... IDMP = 3.68e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0020588945 -155.0489636292 26.0000904039 -14.9626164842 -155.0489636292 0.04 + 2 0.0005624750 -0.0000733225 26.0000913886 -14.9625671498 -155.0490369517 0.03 + 3 0.0001672706 -0.0000054514 26.0000918923 -14.9626863841 -155.0490424031 0.03 + 4 0.0000953564 -0.0000001050 26.0000917197 -14.9625079535 -155.0490425080 0.03 + 5 0.0000127294 -0.0000000682 26.0000917409 -14.9626233256 -155.0490425762 0.03 + 6 0.0000053359 +0.0000001934 26.0000917321 -14.9625942707 -155.0490423828 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490423828 a.u. +CENTER OF MASS: {-0.102384, -0.602705, -0.116894} ANGS +DIPOLE MOMENT: {-0.509243, 1.642320, -0.833280} (|D| = 1.910733) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004734311 0.0010620081 -0.0017423387 + 0.0001943648 0.0005262905 -0.0011153111 + -0.0001013499 -0.0005785958 0.0011314699 + -0.0004830762 -0.0009272849 0.0015575813 + 0.0000454558 -0.0000021194 0.0000824464 + 0.0000061936 0.0000172248 0.0000549797 + -0.0000517045 0.0000312658 0.0000607381 + 0.0000291527 -0.0001290281 -0.0000279530 + -0.0001124704 0.0000002490 -0.0000016058 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.562893e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0490423828 -5.795e-06 N 1.859e-04 Y 3.137e-04 Y 5.765e-04 Y 9.163e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0424 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5684e-01 4.1865e-01 3.5070e-01 ... 2.1275e-02 2.6454e-03 1.5605e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.0270e-04, Expected Delta-E: -3.2774e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.23e-03 <<< + >>> Purifying P... IDMP = 2.25e-06 <<< + >>> Purifying P... IDMP = 1.18e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010593480 -155.0490292745 26.0000866050 -14.9626424979 -155.0490292745 0.04 + 2 0.0002626956 -0.0000165115 26.0000867443 -14.9626383504 -155.0490457860 0.03 + 3 0.0000645507 -0.0000012451 26.0000869259 -14.9626559351 -155.0490470311 0.03 + 4 0.0000393782 -0.0000000393 26.0000869432 -14.9626095993 -155.0490470704 0.03 + 5 0.0000079101 -0.0000000201 26.0000869451 -14.9626496431 -155.0490470905 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490470905 a.u. +CENTER OF MASS: {-0.102699, -0.602896, -0.115585} ANGS +DIPOLE MOMENT: {-0.507147, 1.637784, -0.841603} (|D| = 1.909929) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004646336 0.0009145019 -0.0014314282 + 0.0001612401 0.0004662315 -0.0013453686 + -0.0001452603 -0.0005111440 0.0012874809 + -0.0004404933 -0.0008600640 0.0014878477 + 0.0000388356 0.0000353094 -0.0000101529 + 0.0000104493 0.0000184530 -0.0000451919 + -0.0000338930 -0.0000290334 0.0000238093 + 0.0000350582 -0.0000385305 0.0000175448 + -0.0000905693 0.0000042722 0.0000154645 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0490470905 -4.708e-06 N 6.421e-05 Y 9.057e-05 Y 8.027e-04 Y 1.531e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.4364 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5693e-01 4.1950e-01 3.5646e-01 ... 1.2032e-02 2.5542e-03 1.5582e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3339e-03, Expected Delta-E: -2.3801e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.08e-03 <<< + >>> Purifying P... IDMP = 1.68e-06 <<< + >>> Purifying P... IDMP = 5.00e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009753120 -155.0490354182 26.0000725081 -14.9627086508 -155.0490354182 0.04 + 2 0.0002134686 -0.0000132043 26.0000723720 -14.9626747904 -155.0490486224 0.03 + 3 0.0000584739 -0.0000009352 26.0000722660 -14.9627222264 -155.0490495577 0.03 + 4 0.0000369974 -0.0000000779 26.0000723462 -14.9626493905 -155.0490496356 0.03 + 5 0.0000048363 +0.0000000100 26.0000723071 -14.9626952774 -155.0490496255 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490496255 a.u. +CENTER OF MASS: {-0.102814, -0.602850, -0.114830} ANGS +DIPOLE MOMENT: {-0.503680, 1.633107, -0.849120} (|D| = 1.908334) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004541910 0.0008257078 -0.0011817224 + 0.0001377074 0.0003725221 -0.0015790502 + -0.0002070238 -0.0004295059 0.0014418864 + -0.0004057711 -0.0008235957 0.0014445269 + 0.0000232262 0.0000541557 -0.0000854253 + 0.0000171273 0.0000189919 -0.0001220974 + -0.0000125807 -0.0000807255 0.0000043805 + 0.0000386989 0.0000571765 0.0000606583 + -0.0000455755 0.0000052750 0.0000168425 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0490496255 -2.535e-06 N 1.494e-04 Y 2.867e-04 Y 1.334e-03 N 3.151e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0651 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5741e-01 4.4040e-01 3.6351e-01 ... 6.9629e-03 2.1798e-03 1.4649e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9645e-03, Expected Delta-E: -2.0437e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.47e-03 <<< + >>> Purifying P... IDMP = 3.21e-06 <<< + >>> Purifying P... IDMP = 1.77e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015055079 -155.0490215759 26.0000527107 -14.9627336750 -155.0490215759 0.04 + 2 0.0003486224 -0.0000288165 26.0000525358 -14.9627035495 -155.0490503923 0.03 + 3 0.0000847754 -0.0000021191 26.0000524585 -14.9627739932 -155.0490525114 0.03 + 4 0.0000548567 -0.0000000672 26.0000524488 -14.9626662641 -155.0490525786 0.03 + 5 0.0000064317 +0.0000000140 26.0000523810 -14.9627343888 -155.0490525646 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490525646 a.u. +CENTER OF MASS: {-0.102752, -0.602664, -0.114064} ANGS +DIPOLE MOMENT: {-0.500123, 1.627425, -0.858311} (|D| = 1.906655) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004411943 0.0008011331 -0.0010847599 + 0.0001373082 0.0002791267 -0.0017355172 + -0.0002752409 -0.0003677502 0.0015539717 + -0.0003883590 -0.0008191804 0.0014480571 + 0.0000102859 0.0000532308 -0.0001189017 + 0.0000241859 0.0000221175 -0.0001493505 + 0.0000072990 -0.0001000231 -0.0000077378 + 0.0000298899 0.0001211566 0.0000822572 + 0.0000134395 0.0000101902 0.0000119807 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0490525646 -2.939e-06 N 2.253e-04 Y 4.203e-04 Y 1.964e-03 N 4.766e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4381 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5749e-01 4.4204e-01 3.5963e-01 ... 5.3693e-03 2.0646e-03 1.2629e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.0452e-03, Expected Delta-E: -1.7110e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.54e-03 <<< + >>> Purifying P... IDMP = 3.48e-06 <<< + >>> Purifying P... IDMP = 2.14e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0018105705 -155.0490197194 26.0000326546 -14.9627139361 -155.0490197194 0.04 + 2 0.0004000548 -0.0000329375 26.0000328021 -14.9626767775 -155.0490526569 0.03 + 3 0.0000939058 -0.0000024225 26.0000327874 -14.9627775704 -155.0490550794 0.03 + 4 0.0000618729 -0.0000000492 26.0000327429 -14.9626381436 -155.0490551286 0.03 + 5 0.0000056725 -0.0000000175 26.0000327052 -14.9627193203 -155.0490551461 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490551461 a.u. +CENTER OF MASS: {-0.102322, -0.602290, -0.113719} ANGS +DIPOLE MOMENT: {-0.499374, 1.622718, -0.865352} (|D| = 1.905629) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004237433 0.0008604236 -0.0012144865 + 0.0001570677 0.0002551309 -0.0017047242 + -0.0003126244 -0.0003612391 0.0015522089 + -0.0003895409 -0.0008494489 0.0015097839 + 0.0000047384 0.0000329426 -0.0000902180 + 0.0000242306 0.0000163016 -0.0001031298 + 0.0000214692 -0.0000700795 -0.0000054528 + 0.0000106249 0.0001100458 0.0000624162 + 0.0000602895 0.0000059252 -0.0000063958 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0490551461 -2.582e-06 N 1.848e-04 Y 3.186e-04 Y 2.045e-03 N 4.878e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5088 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5701e-01 4.2390e-01 3.5280e-01 ... 5.1543e-03 2.2835e-03 1.0863e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.6316e-04, Expected Delta-E: -1.0049e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.01e-03 <<< + >>> Purifying P... IDMP = 1.39e-06 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0012223004 -155.0490424200 26.0000262663 -14.9626560508 -155.0490424200 0.04 + 2 0.0002552960 -0.0000127235 26.0000265568 -14.9626425300 -155.0490551435 0.03 + 3 0.0000574284 -0.0000009329 26.0000266044 -14.9627114799 -155.0490560764 0.03 + 4 0.0000385221 -0.0000000433 26.0000266487 -14.9626199831 -155.0490561197 0.03 + 5 0.0000041397 -0.0000000161 26.0000266845 -14.9626732195 -155.0490561358 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490561358 a.u. +CENTER OF MASS: {-0.101673, -0.601936, -0.113886} ANGS +DIPOLE MOMENT: {-0.503266, 1.621181, -0.866569} (|D| = 1.905898) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004143184 0.0009509927 -0.0014533976 + 0.0001740764 0.0003220881 -0.0015427569 + -0.0002903502 -0.0004173097 0.0014538334 + -0.0004020893 -0.0008935105 0.0015868878 + 0.0000071385 0.0000058999 -0.0000246669 + 0.0000177608 0.0000084030 -0.0000257186 + 0.0000182605 -0.0000192470 0.0000029833 + -0.0000021440 0.0000395344 0.0000189718 + 0.0000630295 0.0000031498 -0.0000161359 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0490561358 -9.897e-07 Y 7.205e-05 Y 1.004e-04 Y 9.632e-04 Y 1.967e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9849 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5680e-01 4.1577e-01 3.5234e-01 ... 5.6154e-03 2.4881e-03 1.0038e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.9125e-04, Expected Delta-E: -4.3523e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.51e-04 <<< + >>> Purifying P... IDMP = 9.75e-07 <<< + >>> Purifying P... IDMP = 1.57e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004658534 -155.0490539453 26.0000296550 -14.9626203335 -155.0490539453 0.04 + 2 0.0000930494 -0.0000026604 26.0000301873 -14.9626238996 -155.0490566057 0.03 + 3 0.0000224676 -0.0000001115 26.0000301273 -14.9626486972 -155.0490567172 0.03 + 4 0.0000156395 -0.0000000693 26.0000301982 -14.9626144049 -155.0490567865 0.03 + 5 0.0000034978 -0.0000000729 26.0000301285 -14.9626376060 -155.0490568594 0.04 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490568594 a.u. +CENTER OF MASS: {-0.101141, -0.601753, -0.114115} ANGS +DIPOLE MOMENT: {-0.508745, 1.621294, -0.864817} (|D| = 1.906652) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004199268 0.0009962858 -0.0015854347 + 0.0001750706 0.0003982006 -0.0014278989 + -0.0002439446 -0.0004715849 0.0013754751 + -0.0004089211 -0.0009161441 0.0016254620 + 0.0000086057 -0.0000072996 0.0000135216 + 0.0000087578 0.0000032706 0.0000155814 + 0.0000079719 0.0000083402 0.0000064796 + -0.0000046604 -0.0000121009 -0.0000072263 + 0.0000371940 0.0000010330 -0.0000159583 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0490568594 -7.236e-07 Y 3.484e-05 Y 5.639e-05 Y 3.912e-04 Y 7.276e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0490568594 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 16/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 3.071779 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.510e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397017e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0490568594 - - 3.484e-05 Y 5.639e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7869e-02, Expected Delta-E: -3.6146e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.64e-03 <<< + >>> Purifying P... IDMP = 6.67e-05 <<< + >>> Purifying P... IDMP = 7.44e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0041832695 -155.0489225217 26.0001936760 -14.9625949334 -155.0489225217 0.04 + 2 0.0012633289 -0.0002386090 26.0001946629 -14.9624776439 -155.0491611306 0.03 + 3 0.0002464485 -0.0000176071 26.0001945023 -14.9628215746 -155.0491787378 0.03 + 4 0.0001579990 -0.0000005390 26.0001943977 -14.9623964227 -155.0491792768 0.03 + 5 0.0000351145 -0.0000001737 26.0001945528 -14.9626586204 -155.0491794505 0.03 + 6 0.0000072854 +0.0000000147 26.0001944195 -14.9626108357 -155.0491794358 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491794358 a.u. +CENTER OF MASS: {-0.100529, -0.603104, -0.112456} ANGS +DIPOLE MOMENT: {-0.515684, 1.637317, -0.856468} (|D| = 1.918404) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000505174 0.0003151109 -0.0006618608 + 0.0000549449 -0.0003638229 0.0016196309 + 0.0000124667 0.0001874892 -0.0004598098 + -0.0002030983 -0.0002323109 0.0003258721 + 0.0003058695 0.0005057509 0.0002928364 + -0.0002737665 -0.0003642546 -0.0002747988 + 0.0003579129 0.0009601868 0.0001229192 + -0.0003094174 -0.0008130051 -0.0007919428 + 0.0000045691 -0.0001951448 -0.0001728442 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.480731e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0491794358 -1.233e-04 N 8.749e-04 N 1.509e-03 N 1.794e-02 N 2.985e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 3.4111 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5502e-01 4.1758e-01 3.4645e-01 ... 4.9965e-02 2.3001e-02 8.0215e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4202e-02, Expected Delta-E: -5.2060e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.57e-03 <<< + >>> Purifying P... IDMP = 1.58e-05 <<< + >>> Purifying P... IDMP = 3.72e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0035276673 -155.0491034294 26.0003108880 -14.9626856356 -155.0491034294 0.04 + 2 0.0010546357 -0.0001411909 26.0003102400 -14.9630232274 -155.0492446203 0.03 + 3 0.0001910985 -0.0000107747 26.0003101914 -14.9626987135 -155.0492553949 0.03 + 4 0.0001574894 -0.0000002894 26.0003101920 -14.9630962386 -155.0492556843 0.03 + 5 0.0000085300 -0.0000001096 26.0003101559 -14.9628939766 -155.0492557939 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492557939 a.u. +CENTER OF MASS: {-0.100276, -0.603414, -0.112332} ANGS +DIPOLE MOMENT: {-0.519950, 1.640861, -0.854291} (|D| = 1.921611) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001346856 -0.0003659703 0.0003802668 + -0.0001281487 -0.0003780719 0.0010693633 + -0.0000097614 -0.0000563908 -0.0002234056 + -0.0001041566 0.0001122109 -0.0002137659 + 0.0004075067 0.0006627327 0.0000730965 + -0.0002237200 -0.0003141856 -0.0004160510 + 0.0003019911 0.0006256571 -0.0001805595 + -0.0001915646 -0.0003960568 -0.0005838921 + 0.0000825391 0.0001100795 0.0000949498 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.147709e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0492557939 -7.636e-05 N 5.613e-04 N 7.814e-04 N 1.420e-02 N 2.261e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4667 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5675e-01 4.1847e-01 3.4877e-01 ... 4.9911e-02 2.2994e-02 3.3905e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.3322e-02, Expected Delta-E: -5.2440e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.68e-03 <<< + >>> Purifying P... IDMP = 1.75e-05 <<< + >>> Purifying P... IDMP = 5.77e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0040288136 -155.0491732447 26.0004020749 -14.9627718819 -155.0491732447 0.04 + 2 0.0011295612 -0.0001341363 26.0004011390 -14.9629957403 -155.0493073810 0.03 + 3 0.0002206086 -0.0000101884 26.0004011319 -14.9626638487 -155.0493175694 0.03 + 4 0.0001595439 -0.0000003095 26.0004011014 -14.9630640311 -155.0493178789 0.03 + 5 0.0000171121 -0.0000000939 26.0004011014 -14.9628603409 -155.0493179727 0.03 + 6 0.0000023956 +0.0000002448 26.0004011323 -14.9628680036 -155.0493177279 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493177279 a.u. +CENTER OF MASS: {-0.100278, -0.602647, -0.113931} ANGS +DIPOLE MOMENT: {-0.522667, 1.635767, -0.853467} (|D| = 1.917634) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001650967 -0.0005412371 0.0005444047 + -0.0000950649 0.0000179955 -0.0003011010 + -0.0001248577 -0.0002464406 0.0004731906 + -0.0000548929 0.0000629103 -0.0000220755 + 0.0001983679 0.0004606179 -0.0002354573 + 0.0000510430 -0.0000275687 -0.0003174744 + 0.0001295017 0.0000650473 -0.0001520641 + 0.0000122682 0.0001526975 -0.0000429038 + 0.0000487324 0.0000559782 0.0000534824 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.123671e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0493177279 -6.193e-05 N 4.380e-04 N 7.379e-04 N 1.332e-02 N 2.012e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1811 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5663e-01 4.1847e-01 3.5125e-01 ... 4.6906e-02 2.2953e-02 2.9553e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 8.6331e-03, Expected Delta-E: -2.1252e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.45e-03 <<< + >>> Purifying P... IDMP = 8.05e-06 <<< + >>> Purifying P... IDMP = 1.13e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0028536069 -155.0492749872 26.0004638988 -14.9628493217 -155.0492749872 0.04 + 2 0.0008202187 -0.0000611146 26.0004636584 -14.9630025628 -155.0493361018 0.03 + 3 0.0001511080 -0.0000046095 26.0004637486 -14.9628213945 -155.0493407113 0.03 + 4 0.0001028150 -0.0000001252 26.0004637171 -14.9630590008 -155.0493408365 0.03 + 5 0.0000087884 -0.0000000344 26.0004637025 -14.9629291467 -155.0493408709 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493408709 a.u. +CENTER OF MASS: {-0.100149, -0.601900, -0.115528} ANGS +DIPOLE MOMENT: {-0.525908, 1.634073, -0.849643} (|D| = 1.915377) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000790329 -0.0002008500 -0.0000852731 + -0.0000244683 0.0001484796 -0.0006338822 + -0.0000809983 -0.0001296257 0.0005667075 + -0.0000690034 -0.0000814759 0.0002787333 + 0.0000473153 0.0001684479 -0.0001609614 + 0.0001351694 0.0000782561 -0.0000821324 + 0.0000081691 -0.0001071618 0.0000000077 + 0.0000525439 0.0001021058 0.0000958638 + 0.0000103051 0.0000218248 0.0000209348 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.895241e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0493408709 -2.314e-05 N 2.545e-04 Y 3.977e-04 Y 8.633e-03 N 1.416e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0890 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5659e-01 4.1900e-01 3.4830e-01 ... 3.8036e-02 2.2875e-02 3.2163e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.7938e-03, Expected Delta-E: -7.4617e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.20e-03 <<< + >>> Purifying P... IDMP = 1.99e-06 <<< + >>> Purifying P... IDMP = 7.37e-12 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012342689 -155.0493339673 26.0004930212 -14.9628445701 -155.0493339673 0.04 + 2 0.0003892442 -0.0000136093 26.0004931736 -14.9629269508 -155.0493475766 0.03 + 3 0.0000767568 -0.0000010471 26.0004933809 -14.9628420138 -155.0493486237 0.03 + 4 0.0000483619 +0.0000000061 26.0004932875 -14.9629478159 -155.0493486176 0.03 + 5 0.0000042861 -0.0000000157 26.0004933196 -14.9628911359 -155.0493486333 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493486333 a.u. +CENTER OF MASS: {-0.099900, -0.601616, -0.116374} ANGS +DIPOLE MOMENT: {-0.529228, 1.635291, -0.845392} (|D| = 1.915450) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000102199 0.0000632738 -0.0003745542 + 0.0000397938 0.0001204463 -0.0003817648 + -0.0000594154 -0.0000986544 0.0003310420 + -0.0000763743 -0.0001083720 0.0003368411 + 0.0000180629 0.0000315849 -0.0000425741 + 0.0000666321 0.0000345872 0.0000099974 + -0.0000206316 -0.0000313430 0.0000503133 + 0.0000289705 0.0000098756 0.0000540837 + -0.0000072578 -0.0000213957 0.0000166148 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.150382e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0493486333 -7.762e-06 N 6.827e-05 Y 1.026e-04 Y 3.794e-03 N 6.338e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0403 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5662e-01 4.1992e-01 3.4971e-01 ... 3.0120e-02 2.2843e-02 3.4995e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9907e-03, Expected Delta-E: -3.6487e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.39e-04 <<< + >>> Purifying P... IDMP = 1.20e-06 <<< + >>> Purifying P... IDMP = 2.40e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007352420 -155.0493469049 26.0005036353 -14.9628588020 -155.0493469049 0.04 + 2 0.0002073472 -0.0000055803 26.0005037372 -14.9629519298 -155.0493524852 0.03 + 3 0.0000658438 -0.0000004081 26.0005038742 -14.9628606898 -155.0493528933 0.03 + 4 0.0000320706 -0.0000000319 26.0005038993 -14.9629521941 -155.0493529251 0.03 + 5 0.0000031928 +0.0000000416 26.0005037743 -14.9629145170 -155.0493528836 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493528836 a.u. +CENTER OF MASS: {-0.099654, -0.601435, -0.117055} ANGS +DIPOLE MOMENT: {-0.532176, 1.636680, -0.841814} (|D| = 1.915877) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000619862 0.0001928818 -0.0004032597 + 0.0000472582 0.0000859767 -0.0002167615 + -0.0000235749 -0.0000806629 0.0002263083 + -0.0000672317 -0.0001249154 0.0003156131 + -0.0000033923 -0.0000268454 0.0000049047 + 0.0000092463 0.0000021900 0.0000146937 + -0.0000226039 -0.0000045133 0.0000264813 + 0.0000162987 -0.0000378085 0.0000108926 + -0.0000179841 -0.0000062977 0.0000211204 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.983526e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0493528836 -4.250e-06 N 4.934e-05 Y 1.036e-04 Y 1.991e-03 N 3.297e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1649 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5663e-01 4.1989e-01 3.5031e-01 ... 2.2939e-02 2.0202e-02 3.7047e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1061e-03, Expected Delta-E: -2.0621e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.73e-04 <<< + >>> Purifying P... IDMP = 8.35e-07 <<< + >>> Purifying P... IDMP = 1.19e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006185081 -155.0493511636 26.0005031444 -14.9628815601 -155.0493511636 0.04 + 2 0.0001408264 -0.0000038088 26.0005033224 -14.9629543904 -155.0493549724 0.03 + 3 0.0000607314 -0.0000002836 26.0005034764 -14.9628721396 -155.0493552560 0.03 + 4 0.0000246340 -0.0000000063 26.0005034491 -14.9629497974 -155.0493552622 0.03 + 5 0.0000027969 -0.0000000723 26.0005034654 -14.9629204039 -155.0493553345 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493553345 a.u. +CENTER OF MASS: {-0.099423, -0.601275, -0.117763} ANGS +DIPOLE MOMENT: {-0.534606, 1.637667, -0.838810} (|D| = 1.916079) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000923418 0.0002259309 -0.0003356753 + 0.0000368513 0.0000748356 -0.0001544169 + -0.0000112921 -0.0000880388 0.0001728677 + -0.0000539178 -0.0001237462 0.0002805357 + -0.0000094206 -0.0000418356 0.0000141836 + -0.0000205121 -0.0000161396 0.0000016138 + -0.0000166273 0.0000094147 0.0000119921 + 0.0000077018 -0.0000327282 -0.0000056658 + -0.0000251252 -0.0000076875 0.0000145639 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.239381e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0493553345 -2.451e-06 N 6.063e-05 Y 1.115e-04 Y 1.106e-03 Y 1.703e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1886 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5665e-01 4.2118e-01 3.4938e-01 ... 2.3081e-02 1.1924e-02 4.0496e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.1739e-04, Expected Delta-E: -1.2068e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.95e-04 <<< + >>> Purifying P... IDMP = 6.72e-07 <<< + >>> Purifying P... IDMP = 8.66e-13 <<< + >>> Purifying P... IDMP = 3.05e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005729180 -155.0493527269 26.0004956396 -14.9629144929 -155.0493527269 0.04 + 2 0.0001531366 -0.0000033690 26.0004957654 -14.9629828548 -155.0493560958 0.03 + 3 0.0000533240 -0.0000002328 26.0004957934 -14.9629037094 -155.0493563286 0.03 + 4 0.0000223989 -0.0000000038 26.0004957864 -14.9629771199 -155.0493563325 0.03 + 5 0.0000024068 +0.0000000805 26.0004957505 -14.9629502472 -155.0493562520 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493562520 a.u. +CENTER OF MASS: {-0.099197, -0.601108, -0.118479} ANGS +DIPOLE MOMENT: {-0.536346, 1.638320, -0.836380} (|D| = 1.916062) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000795983 0.0001805497 -0.0002548458 + 0.0000226633 0.0000677559 -0.0001673285 + -0.0000050452 -0.0000782992 0.0001738882 + -0.0000401343 -0.0001139053 0.0002485376 + -0.0000071620 -0.0000251178 0.0000074976 + -0.0000226051 -0.0000131895 -0.0000082910 + -0.0000053314 0.0000005946 -0.0000018647 + 0.0000025482 -0.0000193263 -0.0000073763 + -0.0000245268 0.0000009384 0.0000097810 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.573140e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0493562520 -9.175e-07 Y 3.738e-05 Y 7.638e-05 Y 7.174e-04 Y 1.062e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0493562520 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 17/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 3.211406 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.566e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.421995e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0493562520 - - 3.738e-05 Y 7.638e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.8302e-02, Expected Delta-E: 1.4181e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.56e-03 <<< + >>> Purifying P... IDMP = 6.43e-05 <<< + >>> Purifying P... IDMP = 6.81e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0048078601 -155.0490170231 26.0006345931 -14.9629855897 -155.0490170231 0.04 + 2 0.0015793371 -0.0002642461 26.0006359727 -14.9627952323 -155.0492812692 0.03 + 3 0.0002307090 -0.0000195106 26.0006363389 -14.9632277890 -155.0493007798 0.03 + 4 0.0001961129 -0.0000006533 26.0006365756 -14.9627086097 -155.0493014330 0.03 + 5 0.0000313949 -0.0000001567 26.0006365787 -14.9630029250 -155.0493015897 0.03 + 6 0.0000067508 +0.0000000099 26.0006365187 -14.9629639602 -155.0493015798 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493015798 a.u. +CENTER OF MASS: {-0.098586, -0.602264, -0.116230} ANGS +DIPOLE MOMENT: {-0.543515, 1.651818, -0.830534} (|D| = 1.927096) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002414427 -0.0006125941 0.0005884704 + -0.0000864228 -0.0007135592 0.0029490026 + 0.0001497862 0.0006966784 -0.0016842197 + -0.0000264503 0.0004294640 -0.0010797592 + 0.0003893446 0.0005629877 0.0001492816 + -0.0001130316 -0.0003089741 -0.0000652189 + 0.0003210373 0.0009753940 0.0001480271 + -0.0003385782 -0.0008211759 -0.0008361012 + -0.0000542388 -0.0002082222 -0.0001694816 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.632707e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0493015798 5.375e-05 N 9.189e-04 N 1.608e-03 N 1.895e-02 N 3.181e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.3791 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5531e-01 4.1839e-01 3.4642e-01 ... 4.9968e-02 2.3001e-02 8.3331e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.4297e-02, Expected Delta-E: 5.8393e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.71e-03 <<< + >>> Purifying P... IDMP = 1.69e-05 <<< + >>> Purifying P... IDMP = 4.27e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0045302244 -155.0491043446 26.0006854933 -14.9629407917 -155.0491043446 0.04 + 2 0.0013432234 -0.0001502858 26.0006854581 -14.9632266296 -155.0492546304 0.03 + 3 0.0002107758 -0.0000114186 26.0006860208 -14.9629682572 -155.0492660490 0.03 + 4 0.0001531851 -0.0000003516 26.0006861965 -14.9633099005 -155.0492664006 0.03 + 5 0.0000095699 -0.0000000757 26.0006862380 -14.9631201784 -155.0492664763 0.03 + 6 0.0000042441 -0.0000000603 26.0006862792 -14.9631289816 -155.0492665366 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492665366 a.u. +CENTER OF MASS: {-0.098642, -0.602792, -0.115553} ANGS +DIPOLE MOMENT: {-0.545199, 1.653787, -0.832571} (|D| = 1.930137) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0004243981 -0.0009531156 0.0017639244 + -0.0003234432 -0.0007639266 0.0022909392 + 0.0001922534 0.0003833541 -0.0014562046 + 0.0000850981 0.0006624973 -0.0016787470 + 0.0004153531 0.0006508651 -0.0000555307 + -0.0000723021 -0.0003279586 -0.0002173116 + 0.0002642419 0.0006275670 -0.0002029536 + -0.0001985149 -0.0003828001 -0.0005917637 + 0.0000617115 0.0001035182 0.0001476513 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.239591e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0492665366 3.504e-05 N 5.549e-04 N 7.983e-04 N 1.430e-02 N 2.322e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.6001 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5725e-01 4.1881e-01 3.4874e-01 ... 4.9893e-02 2.3003e-02 3.9039e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.2524e-02, Expected Delta-E: 2.3777e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.44e-03 <<< + >>> Purifying P... IDMP = 1.54e-05 <<< + >>> Purifying P... IDMP = 4.50e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0042864026 -155.0491208985 26.0007124572 -14.9629336523 -155.0491208985 0.04 + 2 0.0011969303 -0.0001192211 26.0007123506 -14.9630338873 -155.0492401195 0.03 + 3 0.0002167710 -0.0000089915 26.0007128244 -14.9628459643 -155.0492491111 0.03 + 4 0.0001340040 -0.0000002619 26.0007129099 -14.9631149938 -155.0492493730 0.03 + 5 0.0000136513 -0.0000000681 26.0007129938 -14.9629522992 -155.0492494411 0.03 + 6 0.0000040013 +0.0000002488 26.0007129385 -14.9629681957 -155.0492491923 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492491923 a.u. +CENTER OF MASS: {-0.099353, -0.602621, -0.116288} ANGS +DIPOLE MOMENT: {-0.541660, 1.648515, -0.836436} (|D| = 1.926298) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003207654 -0.0007704251 0.0021280833 + -0.0002649637 -0.0004125548 0.0010386292 + 0.0001175752 0.0002351515 -0.0008751669 + 0.0002083337 0.0005486259 -0.0016064009 + 0.0000717706 0.0003118118 -0.0002457445 + 0.0000276027 -0.0001699216 -0.0002619104 + 0.0001311004 0.0001604297 -0.0001710193 + -0.0000207658 0.0000947818 -0.0000902148 + 0.0000501078 0.0000021065 0.0000837439 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.179496e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0492491923 1.734e-05 N 3.589e-04 N 7.202e-04 N 1.252e-02 N 1.912e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7294 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5720e-01 4.1891e-01 3.4961e-01 ... 4.6830e-02 2.3001e-02 3.5146e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 7.7302e-03, Expected Delta-E: 2.5550e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.76e-03 <<< + >>> Purifying P... IDMP = 4.63e-06 <<< + >>> Purifying P... IDMP = 4.49e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026172117 -155.0491770388 26.0007272285 -14.9629731229 -155.0491770388 0.04 + 2 0.0007381881 -0.0000445278 26.0007272050 -14.9630531191 -155.0492215665 0.03 + 3 0.0001280327 -0.0000033133 26.0007274817 -14.9629361999 -155.0492248799 0.03 + 4 0.0000815157 -0.0000001264 26.0007276196 -14.9631027515 -155.0492250062 0.03 + 5 0.0000062781 -0.0000000181 26.0007276719 -14.9630042528 -155.0492250243 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492250243 a.u. +CENTER OF MASS: {-0.100142, -0.602673, -0.117153} ANGS +DIPOLE MOMENT: {-0.537678, 1.648577, -0.835373} (|D| = 1.924773) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001668102 -0.0004347823 0.0016913320 + -0.0002208755 -0.0003629452 0.0007484322 + 0.0001612620 0.0003719601 -0.0007982565 + 0.0002220322 0.0004441030 -0.0014020116 + -0.0000940148 0.0000211252 -0.0001533030 + 0.0000149519 -0.0001102815 -0.0001137370 + 0.0000446276 0.0000131289 -0.0000716229 + -0.0000083346 0.0000570301 0.0000127045 + 0.0000471631 0.0000006680 0.0000864569 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.929235e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0492250243 2.417e-05 N 2.131e-04 Y 4.264e-04 Y 7.730e-03 N 1.235e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9459 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5717e-01 4.2054e-01 3.4837e-01 ... 3.6227e-02 2.2978e-02 3.4099e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 3.9819e-03, Expected Delta-E: 1.8592e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.72e-04 <<< + >>> Purifying P... IDMP = 1.52e-06 <<< + >>> Purifying P... IDMP = 3.93e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011316598 -155.0491934524 26.0007416095 -14.9629427642 -155.0491934524 0.04 + 2 0.0003268021 -0.0000138366 26.0007417910 -14.9629971660 -155.0492072890 0.03 + 3 0.0000973818 -0.0000009752 26.0007419732 -14.9629097039 -155.0492082642 0.03 + 4 0.0000428293 -0.0000000304 26.0007419552 -14.9630138407 -155.0492082946 0.03 + 5 0.0000056901 -0.0000000061 26.0007420170 -14.9629587957 -155.0492083008 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492083008 a.u. +CENTER OF MASS: {-0.100935, -0.603014, -0.117878} ANGS +DIPOLE MOMENT: {-0.533946, 1.651677, -0.831899} (|D| = 1.924887) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000910614 -0.0002792911 0.0013383850 + -0.0001482663 -0.0003952923 0.0009190203 + 0.0001550166 0.0004104526 -0.0009723457 + 0.0001989327 0.0004084733 -0.0013129783 + -0.0001002965 -0.0000818436 -0.0000504911 + -0.0000348472 -0.0000878215 0.0000273365 + 0.0000093304 0.0000526710 -0.0000327109 + -0.0000307764 0.0000120719 0.0000010782 + 0.0000419652 -0.0000394188 0.0000827069 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.170859e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0492083008 1.672e-05 N 9.367e-05 Y 1.183e-04 Y 3.982e-03 N 6.072e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8995 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5713e-01 4.2077e-01 3.5046e-01 ... 2.4528e-02 2.2273e-02 3.0389e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 2.3875e-03, Expected Delta-E: 1.0908e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.08e-03 <<< + >>> Purifying P... IDMP = 1.80e-06 <<< + >>> Purifying P... IDMP = 6.09e-12 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010847361 -155.0491819500 26.0007644023 -14.9629295285 -155.0491819500 0.04 + 2 0.0002522601 -0.0000149328 26.0007643645 -14.9630119318 -155.0491968828 0.03 + 3 0.0001277595 -0.0000010071 26.0007645176 -14.9628799679 -155.0491978899 0.03 + 4 0.0000428626 -0.0000000528 26.0007644938 -14.9630139665 -155.0491979427 0.03 + 5 0.0000060223 -0.0000000050 26.0007645424 -14.9629568268 -155.0491979477 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491979477 a.u. +CENTER OF MASS: {-0.102092, -0.603533, -0.118813} ANGS +DIPOLE MOMENT: {-0.528259, 1.656762, -0.826678} (|D| = 1.925438) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000727725 -0.0002457144 0.0010691408 + -0.0001161636 -0.0004352306 0.0010695364 + 0.0001689887 0.0004310771 -0.0010661018 + 0.0001666007 0.0003845623 -0.0012440257 + -0.0000687824 -0.0001052151 0.0000239490 + -0.0000646278 -0.0000330622 0.0001329392 + -0.0000042431 0.0000609531 -0.0000346587 + -0.0000416924 -0.0000299776 -0.0000268829 + 0.0000326958 -0.0000273901 0.0000761043 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.106915e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0491979477 1.035e-05 N 1.289e-04 Y 2.361e-04 Y 2.388e-03 N 3.777e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9491 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5714e-01 4.2074e-01 3.5434e-01 ... 2.3173e-02 1.1906e-02 2.8064e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.3280e-03, Expected Delta-E: 5.6352e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.67e-03 <<< + >>> Purifying P... IDMP = 3.97e-06 <<< + >>> Purifying P... IDMP = 2.84e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014715879 -155.0491564222 26.0008027420 -14.9629283694 -155.0491564222 0.04 + 2 0.0004176653 -0.0000340520 26.0008022256 -14.9630166287 -155.0491904742 0.03 + 3 0.0001770048 -0.0000023481 26.0008023811 -14.9628398001 -155.0491928223 0.03 + 4 0.0000649756 -0.0000001124 26.0008023437 -14.9630286586 -155.0491929347 0.03 + 5 0.0000099979 -0.0000000090 26.0008023649 -14.9629415100 -155.0491929437 0.03 + 6 0.0000029801 -0.0000001020 26.0008023147 -14.9629590454 -155.0491930457 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491930457 a.u. +CENTER OF MASS: {-0.103843, -0.604236, -0.120116} ANGS +DIPOLE MOMENT: {-0.519343, 1.664179, -0.819061} (|D| = 1.926154) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000835569 -0.0003150371 0.0009494464 + -0.0001105712 -0.0004547033 0.0011822192 + 0.0001580697 0.0004151231 -0.0011211430 + 0.0001418658 0.0003891568 -0.0012156816 + -0.0000057119 -0.0000707489 0.0000656668 + -0.0000612023 0.0000277214 0.0001765241 + -0.0000053166 0.0000650956 -0.0000321953 + -0.0000474634 -0.0000341162 -0.0000439485 + 0.0000138900 -0.0000224815 0.0000391152 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.315662e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0491930457 4.902e-06 N 1.665e-04 Y 3.692e-04 Y 1.328e-03 N 1.978e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8699 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5711e-01 4.2116e-01 3.5234e-01 ... 2.3181e-02 7.3873e-03 2.8524e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.2916e-04, Expected Delta-E: 3.5619e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.45e-03 <<< + >>> Purifying P... IDMP = 2.87e-06 <<< + >>> Purifying P... IDMP = 1.31e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012299390 -155.0491641299 26.0008339632 -14.9629576028 -155.0491641299 0.04 + 2 0.0003462282 -0.0000243205 26.0008335718 -14.9630016043 -155.0491884504 0.03 + 3 0.0001327179 -0.0000017217 26.0008336746 -14.9628834884 -155.0491901721 0.03 + 4 0.0000540955 -0.0000000329 26.0008335710 -14.9630223823 -155.0491902049 0.03 + 5 0.0000096205 -0.0000000275 26.0008336458 -14.9629494745 -155.0491902324 0.03 + 6 0.0000028429 -0.0000000350 26.0008336741 -14.9629652531 -155.0491902674 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491902674 a.u. +CENTER OF MASS: {-0.105212, -0.604687, -0.121007} ANGS +DIPOLE MOMENT: {-0.512043, 1.669841, -0.813229} (|D| = 1.926629) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001327062 -0.0003966510 0.0011298145 + -0.0001446212 -0.0004433922 0.0011690826 + 0.0001437399 0.0003988138 -0.0010951019 + 0.0001540242 0.0004136106 -0.0012898145 + 0.0000256151 -0.0000148638 0.0000432323 + -0.0000276639 0.0000346655 0.0001026614 + 0.0000120052 0.0000323916 -0.0000237967 + -0.0000317449 -0.0000194131 -0.0000427465 + 0.0000013509 -0.0000051569 0.0000066689 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.621399e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0491902674 2.778e-06 N 9.821e-05 Y 2.165e-04 Y 7.292e-04 Y 1.169e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.7800 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5713e-01 4.2102e-01 3.4900e-01 ... 2.3269e-02 6.2352e-03 3.0485e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.3944e-04, Expected Delta-E: 2.6310e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.21e-04 <<< + >>> Purifying P... IDMP = 3.69e-07 <<< + >>> Purifying P... IDMP = 2.32e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004311300 -155.0491841910 26.0008435196 -14.9629728274 -155.0491841910 0.04 + 2 0.0001036991 -0.0000026375 26.0008434103 -14.9629709881 -155.0491868285 0.03 + 3 0.0000317103 -0.0000001863 26.0008433834 -14.9629535354 -155.0491870148 0.03 + 4 0.0000165391 -0.0000000096 26.0008433669 -14.9629815999 -155.0491870245 0.03 + 5 0.0000037055 +0.0000000352 26.0008433291 -14.9629616377 -155.0491869893 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491869893 a.u. +CENTER OF MASS: {-0.105525, -0.604745, -0.121160} ANGS +DIPOLE MOMENT: {-0.510018, 1.671334, -0.811655} (|D| = 1.926723) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001553632 -0.0004119880 0.0013305515 + -0.0001615131 -0.0004235229 0.0011164878 + 0.0001343985 0.0003854374 -0.0010684931 + 0.0001689200 0.0004289002 -0.0013676903 + 0.0000234437 0.0000071822 0.0000094458 + -0.0000058899 0.0000099184 0.0000281688 + 0.0000152689 0.0000101739 -0.0000195454 + -0.0000181627 -0.0000027650 -0.0000250323 + -0.0000011058 -0.0000033304 -0.0000038895 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.591296e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0491869893 3.278e-06 N 2.782e-05 Y 3.636e-05 Y 4.394e-04 Y 7.285e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.2459 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5715e-01 4.2089e-01 3.4962e-01 ... 2.2399e-02 6.0416e-03 3.1075e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.0214e-04, Expected Delta-E: 1.6562e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.66e-04 <<< + >>> Purifying P... IDMP = 9.79e-08 <<< + >>> Purifying P... IDMP = 3.76e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001779451 -155.0491845121 26.0008456957 -14.9629764575 -155.0491845121 0.04 + 2 0.0000514668 -0.0000006352 26.0008454856 -14.9629709737 -155.0491851474 0.03 + 3 0.0000077151 -0.0000000837 26.0008455605 -14.9629763433 -155.0491852311 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491852311 a.u. +CENTER OF MASS: {-0.105463, -0.604693, -0.121106} ANGS +DIPOLE MOMENT: {-0.509901, 1.671574, -0.811321} (|D| = 1.926759) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001607680 -0.0003995474 0.0014371772 + -0.0001598304 -0.0004190613 0.0010742902 + 0.0001320600 0.0003855056 -0.0010502684 + 0.0001727077 0.0004305204 -0.0014111741 + 0.0000113945 0.0000125663 -0.0000148954 + 0.0000018577 -0.0000091055 -0.0000129000 + 0.0000105506 -0.0000066163 -0.0000150911 + -0.0000110958 0.0000039227 -0.0000046098 + 0.0000031212 0.0000018202 -0.0000025271 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0491852311 1.758e-06 N 2.778e-05 Y 6.408e-05 Y 3.021e-04 Y 4.821e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0616 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5739e-01 4.2111e-01 3.5223e-01 ... 1.3759e-02 6.8749e-03 3.2950e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.1025e-04, Expected Delta-E: 1.0123e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.58e-04 <<< + >>> Purifying P... IDMP = 8.67e-08 <<< + >>> Purifying P... IDMP = 1.84e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0002283303 -155.0491840550 26.0008417336 -14.9629882412 -155.0491840550 0.04 + 2 0.0000641655 -0.0000005626 26.0008415240 -14.9629561305 -155.0491846177 0.03 + 3 0.0000349665 -0.0000000812 26.0008415824 -14.9630081761 -155.0491846988 0.03 + 4 0.0000076179 -0.0000000084 26.0008416014 -14.9629669127 -155.0491847072 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491847072 a.u. +CENTER OF MASS: {-0.105161, -0.604587, -0.120923} ANGS +DIPOLE MOMENT: {-0.511187, 1.670892, -0.811860} (|D| = 1.926735) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001602858 -0.0003921694 0.0014512700 + -0.0001648892 -0.0004123871 0.0010622627 + 0.0001395410 0.0003848463 -0.0010397825 + 0.0001694628 0.0004270900 -0.0014241079 + 0.0000014770 0.0000056940 -0.0000116751 + 0.0000097202 -0.0000124310 -0.0000233598 + 0.0000079535 -0.0000069497 -0.0000065811 + -0.0000033968 0.0000074305 -0.0000036169 + 0.0000004197 -0.0000011142 -0.0000044117 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0491847072 5.238e-07 Y 3.300e-05 Y 7.483e-05 Y 2.103e-04 Y 2.889e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0491847072 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 18/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 3.351032 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.540e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.402115e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0491847072 - - 3.300e-05 Y 7.483e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.8099e-02, Expected Delta-E: 3.2286e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.40e-03 <<< + >>> Purifying P... IDMP = 5.99e-05 <<< + >>> Purifying P... IDMP = 5.70e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0058663128 -155.0486410113 26.0007317366 -14.9630915687 -155.0486410113 0.04 + 2 0.0018945395 -0.0002849039 26.0007367156 -14.9628568059 -155.0489259152 0.03 + 3 0.0002404629 -0.0000211288 26.0007390003 -14.9633547107 -155.0489470440 0.03 + 4 0.0002159620 -0.0000007076 26.0007397931 -14.9627748364 -155.0489477516 0.03 + 5 0.0000314277 -0.0000001971 26.0007398550 -14.9630881863 -155.0489479487 0.03 + 6 0.0000056148 +0.0000000063 26.0007398604 -14.9630545565 -155.0489479424 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489479424 a.u. +CENTER OF MASS: {-0.104458, -0.605513, -0.118094} ANGS +DIPOLE MOMENT: {-0.521549, 1.681342, -0.808265} (|D| = 1.937064) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003885803 -0.0006439694 0.0025302533 + -0.0003520427 -0.0012124349 0.0041701694 + 0.0002579476 0.0012814144 -0.0028577586 + 0.0002864632 0.0007284455 -0.0028305677 + 0.0003392854 0.0004300816 0.0000771814 + -0.0000315445 -0.0005415200 -0.0001976696 + 0.0003163376 0.0009467990 0.0001652523 + -0.0003677991 -0.0007856387 -0.0008751152 + -0.0000600619 -0.0002031808 -0.0001817455 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.512076e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0489479424 2.373e-04 N 8.810e-04 N 1.583e-03 N 1.824e-02 N 3.080e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7349 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5540e-01 4.1885e-01 3.4659e-01 ... 4.9963e-02 2.3000e-02 8.3094e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.4230e-02, Expected Delta-E: 1.6890e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9271 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.30e-03 <<< + >>> Purifying P... IDMP = 1.36e-05 <<< + >>> Purifying P... IDMP = 3.66e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0053160741 -155.0486146520 26.0005884001 -14.9628524888 -155.0486146520 0.04 + 2 0.0015672332 -0.0001722378 26.0005904944 -14.9630376023 -155.0487868898 0.03 + 3 0.0002424143 -0.0000131899 26.0005923321 -14.9629204736 -155.0488000796 0.03 + 4 0.0001176925 -0.0000003363 26.0005926220 -14.9631120754 -155.0488004159 0.03 + 5 0.0000172464 -0.0000000466 26.0005926979 -14.9629780644 -155.0488004625 0.03 + 6 0.0000038218 +0.0000000526 26.0005928365 -14.9630034717 -155.0488004100 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0488004100 a.u. +CENTER OF MASS: {-0.104242, -0.606431, -0.116695} ANGS +DIPOLE MOMENT: {-0.525914, 1.682204, -0.814039} (|D| = 1.941406) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0004321194 -0.0005435080 0.0038675568 + -0.0005932852 -0.0013480311 0.0034836267 + 0.0003986217 0.0008652942 -0.0026973588 + 0.0003263823 0.0007942703 -0.0035167993 + 0.0003243160 0.0004873797 -0.0000919236 + -0.0001078665 -0.0006115608 -0.0003513606 + 0.0002627381 0.0006499524 -0.0002046446 + -0.0002319076 -0.0003829315 -0.0006445900 + 0.0000531270 0.0000891401 0.0001554991 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.164755e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0488004100 1.475e-04 N 5.538e-04 N 7.019e-04 N 1.423e-02 N 2.244e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8735 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5710e-01 4.1884e-01 3.4846e-01 ... 4.9962e-02 2.3002e-02 4.0552e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.2699e-02, Expected Delta-E: 9.0788e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9271 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.28e-03 <<< + >>> Purifying P... IDMP = 1.41e-05 <<< + >>> Purifying P... IDMP = 4.97e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0048187068 -155.0485725069 26.0004773584 -14.9627387812 -155.0485725069 0.04 + 2 0.0013377695 -0.0001358451 26.0004778584 -14.9627329453 -155.0487083520 0.03 + 3 0.0002413396 -0.0000102978 26.0004788837 -14.9626918773 -155.0487186498 0.03 + 4 0.0000772507 -0.0000002770 26.0004790823 -14.9627831318 -155.0487189268 0.03 + 5 0.0000225894 -0.0000000010 26.0004790918 -14.9626994628 -155.0487189278 0.03 + 6 0.0000023319 -0.0000001046 26.0004792092 -14.9627283132 -155.0487190324 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0487190324 a.u. +CENTER OF MASS: {-0.104746, -0.606864, -0.116593} ANGS +DIPOLE MOMENT: {-0.523270, 1.676996, -0.821403} (|D| = 1.939286) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002018822 -0.0004702725 0.0041469379 + -0.0005186785 -0.0010700102 0.0022275434 + 0.0003549467 0.0006876743 -0.0021208861 + 0.0003395359 0.0006613308 -0.0034127936 + -0.0000087806 0.0002328524 -0.0002949867 + -0.0000956423 -0.0003554887 -0.0003031363 + 0.0001540592 0.0002046539 -0.0002405500 + -0.0000720547 0.0001026642 -0.0001401659 + 0.0000484979 0.0000066001 0.0001380355 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.133665e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0487190324 8.138e-05 N 4.398e-04 N 9.789e-04 N 1.270e-02 N 1.968e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8963 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5702e-01 4.1889e-01 3.4934e-01 ... 4.5190e-02 2.3000e-02 3.3049e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 8.5846e-03, Expected Delta-E: 6.2323e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.06e-03 <<< + >>> Purifying P... IDMP = 6.27e-06 <<< + >>> Purifying P... IDMP = 9.61e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0030325182 -155.0485973377 26.0004168058 -14.9627437541 -155.0485973377 0.04 + 2 0.0008374332 -0.0000577053 26.0004164848 -14.9627145977 -155.0486550430 0.03 + 3 0.0001507427 -0.0000043505 26.0004167866 -14.9627375598 -155.0486593935 0.03 + 4 0.0000208996 -0.0000001307 26.0004168846 -14.9627158913 -155.0486595242 0.03 + 5 0.0000033789 +0.0000000696 26.0004169920 -14.9627334617 -155.0486594546 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0486594546 a.u. +CENTER OF MASS: {-0.105640, -0.607278, -0.116929} ANGS +DIPOLE MOMENT: {-0.517309, 1.676654, -0.823297} (|D| = 1.938194) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000724371 -0.0004094188 0.0034748306 + -0.0004781791 -0.0009941896 0.0018287190 + 0.0003842095 0.0008373335 -0.0019555472 + 0.0002964126 0.0005866686 -0.0030775394 + -0.0001294774 0.0000102245 -0.0002042849 + -0.0000700642 -0.0001456405 -0.0000637491 + 0.0000678815 0.0000220771 -0.0001479595 + -0.0000494999 0.0001036408 0.0000049327 + 0.0000511596 -0.0000106962 0.0001405974 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.901501e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0486594546 5.958e-05 N 2.879e-04 Y 5.582e-04 N 8.585e-03 N 1.409e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9560 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5693e-01 4.2108e-01 3.4822e-01 ... 3.2699e-02 2.2971e-02 2.8729e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 4.6589e-03, Expected Delta-E: 4.0344e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.24e-03 <<< + >>> Purifying P... IDMP = 2.43e-06 <<< + >>> Purifying P... IDMP = 7.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014122417 -155.0485997585 26.0004024182 -14.9627040476 -155.0485997585 0.04 + 2 0.0003485214 -0.0000197352 26.0004020262 -14.9626453872 -155.0486194937 0.03 + 3 0.0000602298 -0.0000014155 26.0004020261 -14.9627069478 -155.0486209092 0.03 + 4 0.0000244433 -0.0000000535 26.0004020985 -14.9626458940 -155.0486209627 0.03 + 5 0.0000045089 +0.0000000098 26.0004021789 -14.9626800075 -155.0486209529 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0486209529 a.u. +CENTER OF MASS: {-0.106636, -0.607751, -0.117338} ANGS +DIPOLE MOMENT: {-0.510763, 1.680017, -0.821397} (|D| = 1.938564) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000768320 -0.0003856231 0.0028822081 + -0.0004032917 -0.0009893693 0.0020125647 + 0.0003615709 0.0008918819 -0.0020874583 + 0.0002557666 0.0005551275 -0.0028834692 + -0.0001005453 -0.0000783216 -0.0000735425 + -0.0000465973 -0.0000365171 0.0001263782 + 0.0000252883 0.0000512170 -0.0000833971 + -0.0000592401 0.0000502038 -0.0000031590 + 0.0000438795 -0.0000585962 0.0001098762 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.154148e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0486209529 3.850e-05 N 1.255e-04 Y 1.926e-04 Y 4.659e-03 N 7.708e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9543 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5693e-01 4.2026e-01 3.4949e-01 ... 2.3346e-02 1.8202e-02 2.6130e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.7876e-03, Expected Delta-E: 2.3394e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.52e-03 <<< + >>> Purifying P... IDMP = 3.75e-06 <<< + >>> Purifying P... IDMP = 2.57e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011185951 -155.0485710637 26.0004226801 -14.9626798942 -155.0485710637 0.04 + 2 0.0002976072 -0.0000262429 26.0004219386 -14.9626362918 -155.0485973066 0.03 + 3 0.0000614899 -0.0000017912 26.0004217528 -14.9626671165 -155.0485990977 0.03 + 4 0.0000437647 -0.0000000525 26.0004217700 -14.9626587825 -155.0485991503 0.03 + 5 0.0000093539 -0.0000000071 26.0004217661 -14.9626463101 -155.0485991574 0.03 + 6 0.0000036677 -0.0000000746 26.0004218252 -14.9626608282 -155.0485992320 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485992320 a.u. +CENTER OF MASS: {-0.108034, -0.608322, -0.118036} ANGS +DIPOLE MOMENT: {-0.501524, 1.686285, -0.816255} (|D| = 1.939421) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001515649 -0.0003934269 0.0024107171 + -0.0003554708 -0.0009920407 0.0022279314 + 0.0003530398 0.0009017465 -0.0021968475 + 0.0002126401 0.0005478971 -0.0027480314 + -0.0000295848 -0.0001087478 0.0000448141 + -0.0000168144 0.0000475092 0.0002556372 + 0.0000082161 0.0000693676 -0.0000490829 + -0.0000657701 -0.0000271184 -0.0000396763 + 0.0000453126 -0.0000451856 0.0000945339 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.005653e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0485992320 2.172e-05 N 2.002e-04 Y 4.527e-04 N 2.788e-03 N 4.467e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9285 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5692e-01 4.2004e-01 3.5444e-01 ... 2.3328e-02 8.5187e-03 2.3482e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.7117e-03, Expected Delta-E: 1.1333e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.78e-03 <<< + >>> Purifying P... IDMP = 1.20e-05 <<< + >>> Purifying P... IDMP = 2.74e-10 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026562221 -155.0484882332 26.0004929458 -14.9626716920 -155.0484882332 0.04 + 2 0.0005964518 -0.0000942575 26.0004911955 -14.9625949620 -155.0485824907 0.03 + 3 0.0001284056 -0.0000066757 26.0004908466 -14.9626105794 -155.0485891665 0.03 + 4 0.0000895538 -0.0000001569 26.0004907538 -14.9626473340 -155.0485893233 0.03 + 5 0.0000219318 -0.0000000519 26.0004907962 -14.9625888576 -155.0485893752 0.03 + 6 0.0000070782 +0.0000000761 26.0004907370 -14.9626223760 -155.0485892991 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485892991 a.u. +CENTER OF MASS: {-0.110361, -0.609132, -0.119447} ANGS +DIPOLE MOMENT: {-0.486409, 1.697177, -0.805537} (|D| = 1.940591) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002279471 -0.0004322636 0.0021359039 + -0.0003260771 -0.0009663244 0.0024740029 + 0.0003229773 0.0008518079 -0.0022946230 + 0.0001826032 0.0005573482 -0.0026819277 + 0.0000596325 -0.0000946631 0.0001216903 + 0.0000194457 0.0001076537 0.0002979030 + -0.0000046580 0.0000897132 -0.0000124573 + -0.0000676009 -0.0000773548 -0.0000783090 + 0.0000416279 -0.0000359132 0.0000378231 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.253151e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0485892991 9.933e-06 N 3.131e-04 N 7.360e-04 N 1.712e-03 N 2.414e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8764 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5699e-01 4.2172e-01 3.5386e-01 ... 2.3538e-02 5.4420e-03 2.2274e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3497e-03, Expected Delta-E: 6.5705e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9270 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.66e-03 <<< + >>> Purifying P... IDMP = 9.79e-06 <<< + >>> Purifying P... IDMP = 1.89e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0025716534 -155.0484919654 26.0005623934 -14.9626640856 -155.0484919654 0.04 + 2 0.0006094054 -0.0000856309 26.0005608617 -14.9626216430 -155.0485775964 0.03 + 3 0.0001443737 -0.0000061192 26.0005605202 -14.9625781431 -155.0485837156 0.03 + 4 0.0000901335 -0.0000001391 26.0005603652 -14.9626797171 -155.0485838547 0.03 + 5 0.0000208097 -0.0000000638 26.0005604553 -14.9625894645 -155.0485839185 0.03 + 6 0.0000060982 +0.0000000754 26.0005604838 -14.9626222069 -155.0485838432 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485838432 a.u. +CENTER OF MASS: {-0.112213, -0.609677, -0.120847} ANGS +DIPOLE MOMENT: {-0.475476, 1.706337, -0.794641} (|D| = 1.941422) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002485521 -0.0004694805 0.0024179502 + -0.0003701376 -0.0009478964 0.0024738035 + 0.0003203150 0.0008202635 -0.0022656227 + 0.0002111141 0.0005762008 -0.0028061491 + 0.0000796854 -0.0000282425 0.0000826044 + 0.0000204741 0.0000789319 0.0001717409 + 0.0000030348 0.0000531102 0.0000026826 + -0.0000528294 -0.0000733844 -0.0000784234 + 0.0000368925 -0.0000095013 0.0000014126 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.579532e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0485838432 5.456e-06 N 2.224e-04 Y 5.004e-04 N 1.350e-03 N 3.002e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8304 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5696e-01 4.2093e-01 3.4893e-01 ... 2.3699e-02 5.0113e-03 2.1895e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.6476e-04, Expected Delta-E: 5.1075e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9271 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.02e-03 <<< + >>> Purifying P... IDMP = 1.38e-06 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008141319 -155.0485679499 26.0005859468 -14.9626403588 -155.0485679499 0.04 + 2 0.0002409254 -0.0000111672 26.0005855448 -14.9626571172 -155.0485791171 0.03 + 3 0.0000761313 -0.0000008163 26.0005855356 -14.9625897442 -155.0485799334 0.03 + 4 0.0000383746 -0.0000000243 26.0005854658 -14.9626742728 -155.0485799577 0.03 + 5 0.0000055092 -0.0000000216 26.0005855271 -14.9626258400 -155.0485799792 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485799792 a.u. +CENTER OF MASS: {-0.112545, -0.609701, -0.121523} ANGS +DIPOLE MOMENT: {-0.474824, 1.708876, -0.789612} (|D| = 1.941443) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002115138 -0.0004606123 0.0028205619 + -0.0004357487 -0.0009546297 0.0023195532 + 0.0003353161 0.0008097647 -0.0022012154 + 0.0002387580 0.0005874542 -0.0029474126 + 0.0000489713 0.0000104040 0.0000065123 + 0.0000156480 0.0000259630 0.0000417286 + 0.0000078352 0.0000152144 0.0000000943 + -0.0000234246 -0.0000261745 -0.0000370263 + 0.0000241626 -0.0000073891 -0.0000027965 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.561285e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0485799792 3.864e-06 N 7.154e-05 Y 1.259e-04 Y 9.648e-04 Y 2.055e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7565 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5691e-01 4.1859e-01 3.4846e-01 ... 2.0847e-02 5.1363e-03 2.2608e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.1049e-04, Expected Delta-E: 3.4115e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9271 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.17e-04 <<< + >>> Purifying P... IDMP = 3.71e-07 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002331685 -155.0485750972 26.0005880973 -14.9626419756 -155.0485750972 0.04 + 2 0.0000657709 -0.0000011720 26.0005880280 -14.9626958655 -155.0485762692 0.03 + 3 0.0000363485 -0.0000000691 26.0005880627 -14.9626257979 -155.0485763383 0.03 + 4 0.0000150716 -0.0000000154 26.0005880793 -14.9626838018 -155.0485763538 0.03 + 5 0.0000014347 -0.0000000405 26.0005881142 -14.9626671429 -155.0485763943 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485763943 a.u. +CENTER OF MASS: {-0.112255, -0.609545, -0.121859} ANGS +DIPOLE MOMENT: {-0.477862, 1.708956, -0.787330} (|D| = 1.941332) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001792282 -0.0004398099 0.0030044187 + -0.0004616105 -0.0009838103 0.0022133879 + 0.0003538149 0.0008319273 -0.0021583573 + 0.0002476087 0.0005882685 -0.0030104959 + 0.0000198274 0.0000177078 -0.0000311411 + 0.0000099003 -0.0000039858 -0.0000101899 + 0.0000084131 -0.0000044018 -0.0000098954 + -0.0000110806 -0.0000038143 -0.0000056810 + 0.0000123533 -0.0000020810 0.0000079578 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0485763943 3.585e-06 N 3.249e-05 Y 4.901e-05 Y 5.105e-04 Y 1.113e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0508 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5705e-01 4.1750e-01 3.5258e-01 ... 1.1879e-02 5.0163e-03 2.2435e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.7578e-04, Expected Delta-E: 2.0481e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9271 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.63e-04 <<< + >>> Purifying P... IDMP = 6.31e-07 <<< + >>> Purifying P... IDMP = 7.08e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003146029 -155.0485723183 26.0005898989 -14.9626724028 -155.0485723183 0.04 + 2 0.0000879687 -0.0000018233 26.0005898134 -14.9627062971 -155.0485741416 0.03 + 3 0.0000256507 -0.0000001376 26.0005898542 -14.9626641197 -155.0485742792 0.03 + 4 0.0000197776 -0.0000001676 26.0005898286 -14.9627108974 -155.0485744468 0.03 + 5 0.0000019328 +0.0000002248 26.0005898714 -14.9626883845 -155.0485742220 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485742220 a.u. +CENTER OF MASS: {-0.111790, -0.609328, -0.122324} ANGS +DIPOLE MOMENT: {-0.481921, 1.709032, -0.784412} (|D| = 1.941221) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001592200 -0.0004155819 0.0030839081 + -0.0004824471 -0.0010111026 0.0021563970 + 0.0003787082 0.0008490152 -0.0021431412 + 0.0002493665 0.0005879031 -0.0030335803 + 0.0000025134 0.0000142942 -0.0000468523 + 0.0000068900 -0.0000205047 -0.0000319538 + 0.0000069700 -0.0000127900 -0.0000072856 + 0.0000002470 0.0000130315 0.0000101259 + -0.0000030302 -0.0000042577 0.0000123819 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0485742220 2.172e-06 N 5.894e-05 Y 1.288e-04 Y 4.758e-04 Y 1.109e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0606 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5705e-01 4.1904e-01 3.5537e-01 ... 7.1081e-03 4.9136e-03 2.1509e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.2998e-04, Expected Delta-E: 1.1921e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.73e-04 <<< + >>> Purifying P... IDMP = 8.93e-07 <<< + >>> Purifying P... IDMP = 1.48e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003936898 -155.0485698694 26.0005917361 -14.9627036039 -155.0485698694 0.04 + 2 0.0001097404 -0.0000026632 26.0005915233 -14.9627401067 -155.0485725326 0.03 + 3 0.0000204380 -0.0000002445 26.0005916520 -14.9627054360 -155.0485727770 0.03 + 4 0.0000198605 -0.0000001447 26.0005916487 -14.9627480488 -155.0485729217 0.03 + 5 0.0000037388 +0.0000002781 26.0005915953 -14.9627242453 -155.0485726436 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485726436 a.u. +CENTER OF MASS: {-0.111201, -0.609062, -0.122913} ANGS +DIPOLE MOMENT: {-0.486467, 1.709288, -0.780882} (|D| = 1.941157) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001557892 -0.0004049800 0.0030609894 + -0.0004836437 -0.0010317600 0.0021486116 + 0.0004042302 0.0008712082 -0.0021468451 + 0.0002487992 0.0005829724 -0.0030230631 + -0.0000042321 0.0000058479 -0.0000395186 + 0.0000042206 -0.0000227972 -0.0000243900 + -0.0000000547 -0.0000121057 -0.0000057202 + 0.0000035015 0.0000141324 0.0000133614 + -0.0000170273 -0.0000025120 0.0000165765 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0485726436 1.578e-06 N 5.413e-05 Y 1.116e-04 Y 4.300e-04 Y 1.002e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.3240 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5703e-01 4.2085e-01 3.4972e-01 ... 6.3068e-03 4.7325e-03 2.0617e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9544e-04, Expected Delta-E: 7.3404e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.61e-04 <<< + >>> Purifying P... IDMP = 3.46e-07 <<< + >>> Purifying P... IDMP = 2.51e-13 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002675180 -155.0485708385 26.0005945770 -14.9627317559 -155.0485708385 0.04 + 2 0.0000756752 -0.0000011802 26.0005943274 -14.9627444833 -155.0485720187 0.03 + 3 0.0000118081 -0.0000000930 26.0005942568 -14.9627368569 -155.0485721117 0.03 + 4 0.0000076134 -0.0000000648 26.0005942955 -14.9627488670 -155.0485721765 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485721765 a.u. +CENTER OF MASS: {-0.110860, -0.608905, -0.123338} ANGS +DIPOLE MOMENT: {-0.488561, 1.709816, -0.778578} (|D| = 1.941223) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001698197 -0.0004102846 0.0029826007 + -0.0004745546 -0.0010387385 0.0021837352 + 0.0004155310 0.0008770390 -0.0021711136 + 0.0002456637 0.0005813481 -0.0029951275 + 0.0000031676 0.0000002845 -0.0000197596 + 0.0000058849 -0.0000125674 -0.0000009273 + -0.0000065767 -0.0000026704 0.0000005567 + 0.0000004785 0.0000081623 0.0000041727 + -0.0000197763 -0.0000025743 0.0000158608 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0485721765 4.671e-07 Y 2.519e-05 Y 3.828e-05 Y 1.954e-04 Y 2.953e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0485721765 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 19/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 3.490659 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.538e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398379e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0485721765 - - 2.519e-05 Y 3.828e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.8058e-02, Expected Delta-E: 4.8932e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.15e-03 <<< + >>> Purifying P... IDMP = 5.45e-05 <<< + >>> Purifying P... IDMP = 4.64e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0064430076 -155.0478136287 26.0003866184 -14.9629549230 -155.0478136287 0.04 + 2 0.0020585723 -0.0003256521 26.0003917891 -14.9626219857 -155.0481392808 0.03 + 3 0.0003048173 -0.0000241567 26.0003935621 -14.9632349616 -155.0481634375 0.03 + 4 0.0002506251 -0.0000008197 26.0003943145 -14.9625509198 -155.0481642573 0.03 + 5 0.0000288473 -0.0000002628 26.0003942504 -14.9628881189 -155.0481645200 0.03 + 6 0.0000055744 +0.0000003184 26.0003943131 -14.9628655497 -155.0481642016 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0481642016 a.u. +CENTER OF MASS: {-0.110226, -0.609644, -0.119806} ANGS +DIPOLE MOMENT: {-0.500453, 1.717808, -0.778990} (|D| = 1.951446) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003599098 -0.0003752327 0.0043556204 + -0.0008337641 -0.0018397125 0.0052091612 + 0.0005304246 0.0018809248 -0.0038840258 + 0.0005650773 0.0006188008 -0.0045969744 + 0.0003297366 0.0004534096 0.0000289695 + -0.0000774050 -0.0007006751 -0.0002119086 + 0.0003027435 0.0009265896 0.0001985443 + -0.0003468698 -0.0007580447 -0.0009089729 + -0.0001100329 -0.0002060600 -0.0001904146 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.488028e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0481642016 4.084e-04 N 8.617e-04 N 1.490e-03 N 1.815e-02 N 3.077e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8347 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5556e-01 4.1918e-01 3.4689e-01 ... 4.9957e-02 2.3000e-02 8.4681e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4357e-02, Expected Delta-E: 2.7197e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.18e-03 <<< + >>> Purifying P... IDMP = 1.48e-05 <<< + >>> Purifying P... IDMP = 4.37e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0057329401 -155.0476879499 26.0002861488 -14.9625120201 -155.0476879499 0.04 + 2 0.0017007409 -0.0002156745 26.0002866322 -14.9626371083 -155.0479036244 0.03 + 3 0.0002625709 -0.0000164915 26.0002870872 -14.9626121181 -155.0479201159 0.03 + 4 0.0000729122 -0.0000004773 26.0002872040 -14.9626818131 -155.0479205932 0.03 + 5 0.0000202948 -0.0000000306 26.0002872552 -14.9626153768 -155.0479206238 0.03 + 6 0.0000050500 -0.0000000781 26.0002872839 -14.9626457201 -155.0479207019 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0479207019 a.u. +CENTER OF MASS: {-0.109193, -0.610269, -0.117810} ANGS +DIPOLE MOMENT: {-0.509555, 1.717122, -0.787641} (|D| = 1.956663) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003197758 -0.0001132007 0.0056571779 + -0.0010716167 -0.0020693635 0.0045291568 + 0.0006956090 0.0013477998 -0.0037882531 + 0.0004532075 0.0006241876 -0.0051584429 + 0.0003783451 0.0005824340 -0.0001835689 + -0.0001498772 -0.0007002502 -0.0003363887 + 0.0002794286 0.0006501055 -0.0001744194 + -0.0002551375 -0.0003861059 -0.0007105516 + -0.0000101831 0.0000643947 0.0001652826 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.145665e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0479207019 2.435e-04 N 6.097e-04 N 7.014e-04 N 1.436e-02 N 2.205e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8953 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5913e-01 4.1921e-01 3.5059e-01 ... 4.9881e-02 2.3000e-02 2.7378e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.3570e-02, Expected Delta-E: 1.3807e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.61e-03 <<< + >>> Purifying P... IDMP = 1.90e-05 <<< + >>> Purifying P... IDMP = 8.33e-10 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0054694801 -155.0475737697 26.0002642431 -14.9623165928 -155.0475737697 0.04 + 2 0.0015449417 -0.0002055323 26.0002623868 -14.9623045556 -155.0477793020 0.03 + 3 0.0002764552 -0.0000154946 26.0002616870 -14.9623700480 -155.0477947966 0.03 + 4 0.0000707937 -0.0000004654 26.0002616836 -14.9622785673 -155.0477952620 0.03 + 5 0.0000233469 -0.0000000101 26.0002615423 -14.9623601162 -155.0477952722 0.03 + 6 0.0000064453 -0.0000001448 26.0002616117 -14.9623304348 -155.0477954170 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0477954170 a.u. +CENTER OF MASS: {-0.108142, -0.609978, -0.116723} ANGS +DIPOLE MOMENT: {-0.513007, 1.708378, -0.800102} (|D| = 1.954967) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000169119 -0.0001206806 0.0057016593 + -0.0008845633 -0.0017630678 0.0030662804 + 0.0006011395 0.0010080294 -0.0030499666 + 0.0002200041 0.0004640415 -0.0047663613 + 0.0001228532 0.0003559454 -0.0003730152 + -0.0001259720 -0.0002614717 -0.0002873573 + 0.0001680430 0.0001373388 -0.0002768700 + -0.0000873515 0.0001333891 -0.0001656364 + -0.0000310603 0.0000464797 0.0001512681 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.118241e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0477954170 1.253e-04 N 5.128e-04 N 1.181e-03 N 1.357e-02 N 2.129e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9074 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5900e-01 4.1926e-01 3.5397e-01 ... 4.6319e-02 2.2993e-02 1.6631e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.0181e-02, Expected Delta-E: 8.4693e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9271 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.56e-03 <<< + >>> Purifying P... IDMP = 1.01e-05 <<< + >>> Purifying P... IDMP = 2.28e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038936725 -155.0475877226 26.0002629627 -14.9623465419 -155.0475877226 0.04 + 2 0.0011065114 -0.0001173869 26.0002607240 -14.9622421126 -155.0477051095 0.03 + 3 0.0001936532 -0.0000088054 26.0002599466 -14.9624550505 -155.0477139150 0.03 + 4 0.0001310852 -0.0000002553 26.0002598117 -14.9621892049 -155.0477141703 0.03 + 5 0.0000179456 -0.0000000618 26.0002596552 -14.9623469319 -155.0477142321 0.03 + 6 0.0000031761 -0.0000001374 26.0002597159 -14.9623207907 -155.0477143695 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0477143695 a.u. +CENTER OF MASS: {-0.107411, -0.609429, -0.115885} ANGS +DIPOLE MOMENT: {-0.511739, 1.702008, -0.809935} (|D| = 1.953126) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001983598 -0.0001306513 0.0046671822 + -0.0007526700 -0.0015147714 0.0024607596 + 0.0005598584 0.0010706517 -0.0026886463 + 0.0000831408 0.0003583904 -0.0041497029 + -0.0000112968 0.0000945600 -0.0002159364 + -0.0000634361 0.0000471435 -0.0000565726 + 0.0000535190 -0.0001116176 -0.0001603274 + -0.0000305206 0.0001576668 0.0000441044 + -0.0000369529 0.0000286303 0.0000991396 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.891203e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0477143695 8.105e-05 N 3.295e-04 N 6.818e-04 N 1.018e-02 N 1.626e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9570 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5856e-01 4.2082e-01 3.5080e-01 ... 3.7674e-02 2.2924e-02 1.2561e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.0432e-03, Expected Delta-E: 5.5434e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9270 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.27e-03 <<< + >>> Purifying P... IDMP = 2.54e-06 <<< + >>> Purifying P... IDMP = 1.33e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017476072 -155.0476269403 26.0002520704 -14.9623228052 -155.0476269403 0.04 + 2 0.0005174676 -0.0000310670 26.0002510651 -14.9621824960 -155.0476580073 0.03 + 3 0.0001380268 -0.0000022756 26.0002506251 -14.9624293363 -155.0476602829 0.03 + 4 0.0000721687 -0.0000001041 26.0002505411 -14.9622034351 -155.0476603870 0.03 + 5 0.0000055016 -0.0000000567 26.0002505749 -14.9622869616 -155.0476604438 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0476604438 a.u. +CENTER OF MASS: {-0.106922, -0.609065, -0.115114} ANGS +DIPOLE MOMENT: {-0.510310, 1.700004, -0.814885} (|D| = 1.953066) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001630439 -0.0000712996 0.0039945652 + -0.0006510860 -0.0014026925 0.0026539123 + 0.0004981547 0.0011064122 -0.0027726315 + 0.0000781167 0.0002905837 -0.0039076969 + -0.0000141504 -0.0000048549 -0.0000507226 + -0.0000137074 0.0000962380 0.0000794707 + 0.0000045961 -0.0000669486 -0.0000650475 + -0.0000266487 0.0000812622 0.0000370382 + -0.0000383166 -0.0000286982 0.0000311145 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.148115e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0476604438 5.393e-05 N 1.164e-04 Y 1.876e-04 Y 5.043e-03 N 7.958e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9728 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5875e-01 4.2020e-01 3.5009e-01 ... 2.7106e-02 2.2567e-02 9.7884e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.4976e-03, Expected Delta-E: 3.3910e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9269 (1029 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.96e-04 <<< + >>> Purifying P... IDMP = 1.15e-06 <<< + >>> Purifying P... IDMP = 3.66e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008247434 -155.0476151700 26.0002295332 -14.9623155315 -155.0476151700 0.04 + 2 0.0002131789 -0.0000111322 26.0002290695 -14.9621747363 -155.0476263023 0.03 + 3 0.0001211140 -0.0000007779 26.0002288826 -14.9624118952 -155.0476270802 0.03 + 4 0.0000372248 -0.0000000890 26.0002289141 -14.9622303169 -155.0476271692 0.03 + 5 0.0000037189 -0.0000000211 26.0002288935 -14.9622720111 -155.0476271903 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0476271903 a.u. +CENTER OF MASS: {-0.106408, -0.608746, -0.114347} ANGS +DIPOLE MOMENT: {-0.509382, 1.699413, -0.817746} (|D| = 1.953505) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000545854 0.0000280379 0.0036853608 + -0.0006143575 -0.0013586119 0.0028805561 + 0.0004814439 0.0011120683 -0.0028743167 + 0.0000991596 0.0002459565 -0.0038532408 + 0.0000122533 -0.0000327878 0.0000531388 + 0.0000191621 0.0000544452 0.0001271706 + -0.0000044227 -0.0000129615 -0.0000103284 + -0.0000273823 -0.0000146260 -0.0000155047 + -0.0000204452 -0.0000215226 0.0000071674 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.969088e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0476271903 3.325e-05 N 9.415e-05 Y 2.069e-04 Y 2.498e-03 N 3.911e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9806 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5899e-01 4.2039e-01 3.5882e-01 ... 2.3153e-02 1.4963e-02 8.3300e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1178e-03, Expected Delta-E: 2.0302e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.03e-03 <<< + >>> Purifying P... IDMP = 1.59e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007678464 -155.0475968647 26.0001942180 -14.9623100238 -155.0475968647 0.04 + 2 0.0002098189 -0.0000095529 26.0001938470 -14.9621679721 -155.0476064175 0.03 + 3 0.0001191894 -0.0000006973 26.0001938919 -14.9623979826 -155.0476071149 0.03 + 4 0.0000341956 -0.0000000697 26.0001938975 -14.9622226520 -155.0476071845 0.03 + 5 0.0000038693 -0.0000000063 26.0001938559 -14.9622608436 -155.0476071908 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0476071908 a.u. +CENTER OF MASS: {-0.105710, -0.608405, -0.113520} ANGS +DIPOLE MOMENT: {-0.509312, 1.698928, -0.819996} (|D| = 1.954008) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000289541 0.0001187559 0.0036588150 + -0.0006031719 -0.0013357246 0.0030529428 + 0.0004691098 0.0010795186 -0.0029482799 + 0.0001176722 0.0002126744 -0.0038930278 + 0.0000359095 -0.0000330515 0.0000840535 + 0.0000428233 -0.0000061935 0.0001048178 + -0.0000085775 0.0000374310 0.0000106915 + -0.0000260769 -0.0000583605 -0.0000525890 + 0.0000012658 -0.0000150459 -0.0000174261 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.226723e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0476071908 2.000e-05 N 1.374e-04 Y 2.893e-04 Y 1.118e-03 Y 1.732e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9851 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5920e-01 4.2451e-01 3.5864e-01 ... 2.3268e-02 9.1344e-03 8.1737e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.7722e-04, Expected Delta-E: 1.2291e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.68e-04 <<< + >>> Purifying P... IDMP = 1.30e-06 <<< + >>> Purifying P... IDMP = 3.80e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006670080 -155.0475870557 26.0001574049 -14.9623139141 -155.0475870557 0.04 + 2 0.0001767941 -0.0000076604 26.0001574212 -14.9622041471 -155.0475947161 0.03 + 3 0.0000909825 -0.0000005066 26.0001573881 -14.9623747683 -155.0475952226 0.03 + 4 0.0000323508 -0.0000000635 26.0001574181 -14.9622345769 -155.0475952862 0.03 + 5 0.0000029122 -0.0000000158 26.0001574360 -14.9622713218 -155.0475953020 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475953020 a.u. +CENTER OF MASS: {-0.104950, -0.608127, -0.112805} ANGS +DIPOLE MOMENT: {-0.510704, 1.698044, -0.821648} (|D| = 1.954297) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000386439 0.0001465949 0.0038132226 + -0.0006201951 -0.0013432579 0.0030382584 + 0.0004743374 0.0010607010 -0.0029307263 + 0.0001146386 0.0001965023 -0.0039624883 + 0.0000355271 -0.0000147802 0.0000483446 + 0.0000392871 -0.0000328775 0.0000518614 + -0.0000032246 0.0000326640 0.0000093273 + -0.0000225799 -0.0000470625 -0.0000488152 + 0.0000208517 0.0000015231 -0.0000189815 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.557692e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0475953020 1.189e-05 N 9.526e-05 Y 1.668e-04 Y 5.772e-04 Y 9.918e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9673 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5872e-01 4.2128e-01 3.5148e-01 ... 2.3473e-02 7.7489e-03 8.0440e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.5301e-04, Expected Delta-E: 7.6021e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.64e-04 <<< + >>> Purifying P... IDMP = 2.80e-07 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003337764 -155.0475857620 26.0001399638 -14.9623022638 -155.0475857620 0.04 + 2 0.0000818513 -0.0000016463 26.0001399473 -14.9622594636 -155.0475874083 0.03 + 3 0.0000347007 -0.0000000950 26.0001399353 -14.9623202932 -155.0475875033 0.03 + 4 0.0000159371 -0.0000000164 26.0001399434 -14.9622638768 -155.0475875197 0.03 + 5 0.0000015754 -0.0000000331 26.0001399835 -14.9622827199 -155.0475875527 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475875527 a.u. +CENTER OF MASS: {-0.104488, -0.608021, -0.112488} ANGS +DIPOLE MOMENT: {-0.512755, 1.697175, -0.822243} (|D| = 1.954330) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000071418 0.0001225930 0.0039449582 + -0.0006456504 -0.0013681427 0.0029447347 + 0.0004861153 0.0010632774 -0.0028861792 + 0.0000987615 0.0001982471 -0.0039942781 + 0.0000228958 -0.0000019888 0.0000040512 + 0.0000276872 -0.0000189863 0.0000195823 + -0.0000021774 0.0000106532 0.0000026953 + -0.0000182011 -0.0000076029 -0.0000229314 + 0.0000234269 0.0000019538 -0.0000126341 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.545842e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0475875527 7.749e-06 N 3.335e-05 Y 4.408e-05 Y 4.530e-04 Y 6.095e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0194 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5845e-01 4.1611e-01 3.5028e-01 ... 2.0616e-02 7.4987e-03 7.9479e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.3444e-04, Expected Delta-E: 4.6577e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.47e-04 <<< + >>> Purifying P... IDMP = 7.82e-08 <<< + >>> Purifying P... IDMP = 2.66e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001150997 -155.0475828320 26.0001352467 -14.9622977636 -155.0475828320 0.04 + 2 0.0000254974 -0.0000002114 26.0001352820 -14.9622936030 -155.0475830434 0.03 + 3 0.0000063173 -0.0000000088 26.0001354179 -14.9622999955 -155.0475830523 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475830523 a.u. +CENTER OF MASS: {-0.104287, -0.608000, -0.112412} ANGS +DIPOLE MOMENT: {-0.514401, 1.696789, -0.822108} (|D| = 1.954370) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000352043 0.0001009729 0.0039854078 + -0.0006660884 -0.0013923889 0.0028869835 + 0.0005045830 0.0010796796 -0.0028617207 + 0.0000901363 0.0002016453 -0.0039994611 + 0.0000137655 0.0000014693 -0.0000139427 + 0.0000212506 -0.0000031273 0.0000116034 + -0.0000023057 -0.0000027229 0.0000010020 + -0.0000135174 0.0000120536 -0.0000075557 + 0.0000169739 0.0000024253 -0.0000023162 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0475830523 4.500e-06 N 1.243e-05 Y 1.863e-05 Y 3.344e-04 Y 4.454e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9662 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5882e-01 4.1331e-01 3.5130e-01 ... 1.2042e-02 7.8962e-03 9.6853e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.1119e-04, Expected Delta-E: 2.8319e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.23e-04 <<< + >>> Purifying P... IDMP = 6.36e-08 <<< + >>> Purifying P... IDMP = 1.88e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0000828750 -155.0475803262 26.0001371619 -14.9622995874 -155.0475803262 0.04 + 2 0.0000234144 -0.0000001324 26.0001373259 -14.9622996182 -155.0475804586 0.03 + 3 0.0000056026 -0.0000000232 26.0001373812 -14.9623015892 -155.0475804818 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475804818 a.u. +CENTER OF MASS: {-0.104258, -0.608019, -0.112449} ANGS +DIPOLE MOMENT: {-0.515339, 1.696722, -0.821672} (|D| = 1.954376) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000459553 0.0000940528 0.0039875542 + -0.0006648906 -0.0014054733 0.0028758685 + 0.0005099812 0.0010925614 -0.0028589071 + 0.0000893305 0.0002035932 -0.0039982650 + 0.0000096329 0.0000037368 -0.0000162057 + 0.0000186002 0.0000015577 0.0000157458 + -0.0000040017 -0.0000032023 -0.0000023522 + -0.0000122318 0.0000139402 -0.0000031441 + 0.0000076236 -0.0000007653 -0.0000002910 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0475804818 2.571e-06 N 1.359e-05 Y 2.258e-05 Y 2.112e-04 Y 2.959e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9077 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5879e-01 4.1809e-01 3.5145e-01 ... 1.9037e-02 4.5794e-03 7.4211e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.4708e-04, Expected Delta-E: 1.7125e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.33e-04 <<< + >>> Purifying P... IDMP = 7.09e-08 <<< + >>> Purifying P... IDMP = 2.32e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0000811607 -155.0475786316 26.0001346153 -14.9623073401 -155.0475786316 0.04 + 2 0.0000174829 -0.0000001492 26.0001347511 -14.9623034099 -155.0475787808 0.03 + 3 0.0000085968 +0.0000002330 26.0001347961 -14.9623130501 -155.0475785478 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475785478 a.u. +CENTER OF MASS: {-0.104139, -0.608008, -0.112446} ANGS +DIPOLE MOMENT: {-0.516718, 1.696737, -0.821063} (|D| = 1.954497) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000481782 0.0000967637 0.0039870865 + -0.0006749675 -0.0014204958 0.0028754051 + 0.0005264697 0.0011028585 -0.0028628516 + 0.0000904540 0.0002054584 -0.0039984208 + 0.0000094532 0.0000044461 -0.0000192875 + 0.0000167865 -0.0000001580 0.0000162448 + -0.0000076970 -0.0000006318 -0.0000026827 + -0.0000099165 0.0000134436 0.0000001121 + 0.0000012366 -0.0000016806 0.0000043947 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0475785478 1.934e-06 N 1.568e-05 Y 2.244e-05 Y 2.471e-04 Y 5.716e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1293 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5934e-01 4.1982e-01 3.5110e-01 ... 1.9840e-02 5.8378e-03 6.7327e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.7496e-05, Expected Delta-E: 1.0409e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.27e-05 <<< + >>> Purifying P... IDMP = 1.60e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0000376447 -155.0475776091 26.0001353840 -14.9623083930 -155.0475776091 0.04 + 2 0.0000113977 -0.0000000108 26.0001353597 -14.9622933183 -155.0475776200 0.03 + 3 0.0000112711 -0.0000002865 26.0001353706 -14.9623150130 -155.0475779065 0.03 + 4 0.0000015427 +0.0000002560 26.0001353743 -14.9623021635 -155.0475776505 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475776505 a.u. +CENTER OF MASS: {-0.104163, -0.608009, -0.112438} ANGS +DIPOLE MOMENT: {-0.516617, 1.696803, -0.821039} (|D| = 1.954518) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000388401 0.0001030503 0.0039668998 + -0.0006694533 -0.0014066004 0.0028886269 + 0.0005215162 0.0010959042 -0.0028658073 + 0.0000923790 0.0002005733 -0.0039939866 + 0.0000122563 0.0000019571 -0.0000097591 + 0.0000209354 -0.0000014138 0.0000189929 + -0.0000081526 0.0000008845 0.0000007782 + -0.0000101228 0.0000066020 -0.0000052517 + 0.0000017994 -0.0000009570 -0.0000004950 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0475776505 8.973e-07 Y 4.734e-06 Y 6.925e-06 Y 9.750e-05 Y 1.586e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0475776505 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 20/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 3.630285 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.543e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398356e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0475776505 - - 4.734e-06 Y 6.925e-06 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.8016e-02, Expected Delta-E: 5.8991e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.95e-03 <<< + >>> Purifying P... IDMP = 5.04e-05 <<< + >>> Purifying P... IDMP = 3.99e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0067513990 -155.0466520882 26.0001136086 -14.9626121722 -155.0466520882 0.04 + 2 0.0021433488 -0.0004015283 26.0001175312 -14.9622386394 -155.0470536165 0.03 + 3 0.0003348349 -0.0000300879 26.0001183513 -14.9628856232 -155.0470837043 0.03 + 4 0.0002714876 -0.0000009646 26.0001183922 -14.9621536984 -155.0470846689 0.03 + 5 0.0000302282 -0.0000003155 26.0001184587 -14.9625215207 -155.0470849844 0.03 + 6 0.0000073911 -0.0000000290 26.0001184759 -14.9624984786 -155.0470850134 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0470850134 a.u. +CENTER OF MASS: {-0.103377, -0.608395, -0.108081} ANGS +DIPOLE MOMENT: {-0.532051, 1.701227, -0.825100} (|D| = 1.964190) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002147258 0.0000966454 0.0051905498 + -0.0010702303 -0.0022052655 0.0058768396 + 0.0006103622 0.0021310623 -0.0045233283 + 0.0002486366 0.0000052059 -0.0053884593 + 0.0003710592 0.0006502952 -0.0001194889 + -0.0001464143 -0.0006229567 -0.0000544439 + 0.0002840718 0.0009362626 0.0001830445 + -0.0003982043 -0.0007845956 -0.0009682846 + -0.0001140051 -0.0002066472 -0.0001964297 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.483404e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0470850134 4.935e-04 N 9.236e-04 N 1.613e-03 N 1.809e-02 N 3.107e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8366 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5571e-01 4.1929e-01 3.4725e-01 ... 4.9957e-02 2.3003e-02 6.4455e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4387e-02, Expected Delta-E: 3.0594e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.32e-03 <<< + >>> Purifying P... IDMP = 1.63e-05 <<< + >>> Purifying P... IDMP = 6.82e-10 <<< + >>> Purifying P... IDMP = 5.00e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0059272637 -155.0464648618 26.0000691478 -14.9621622916 -155.0464648618 0.04 + 2 0.0017524434 -0.0003191708 26.0000702716 -14.9622543292 -155.0467840326 0.03 + 3 0.0002721550 -0.0000243960 26.0000706034 -14.9623164420 -155.0468084286 0.03 + 4 0.0000545168 -0.0000006980 26.0000708240 -14.9622504328 -155.0468091266 0.03 + 5 0.0000132052 -0.0000000371 26.0000708264 -14.9623063703 -155.0468091637 0.03 + 6 0.0000054355 -0.0000001270 26.0000707530 -14.9622854358 -155.0468092907 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0468092907 a.u. +CENTER OF MASS: {-0.102217, -0.608506, -0.104956} ANGS +DIPOLE MOMENT: {-0.543468, 1.695591, -0.839325} (|D| = 1.968465) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004519487 0.0005887640 0.0063793436 + -0.0013307221 -0.0024567006 0.0052501811 + 0.0007847506 0.0016085922 -0.0043468354 + -0.0000392469 -0.0001543223 -0.0058297196 + 0.0004825267 0.0007616681 -0.0003173928 + -0.0002356594 -0.0006413105 -0.0002318140 + 0.0002787443 0.0007263811 -0.0001226235 + -0.0003153224 -0.0004851717 -0.0008402420 + -0.0000770184 0.0000521037 0.0000591005 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.139743e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0468092907 2.757e-04 N 6.924e-04 N 8.657e-04 N 1.439e-02 N 2.218e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9012 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5852e-01 4.1914e-01 3.5210e-01 ... 4.9881e-02 2.3022e-02 1.5085e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.5949e-02, Expected Delta-E: 1.3489e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.49e-03 <<< + >>> Purifying P... IDMP = 4.71e-05 <<< + >>> Purifying P... IDMP = 5.00e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0061725232 -155.0462172231 25.9999694741 -14.9616764951 -155.0462172231 0.04 + 2 0.0017049422 -0.0004365286 25.9999682868 -14.9617898184 -155.0466537517 0.03 + 3 0.0003186708 -0.0000326496 25.9999684947 -14.9617898675 -155.0466864014 0.03 + 4 0.0000847337 -0.0000009156 25.9999685484 -14.9618166203 -155.0466873170 0.03 + 5 0.0000214604 -0.0000000825 25.9999686973 -14.9618165973 -155.0466873995 0.03 + 6 0.0000089452 +0.0000001499 25.9999685989 -14.9618005017 -155.0466872496 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0466872496 a.u. +CENTER OF MASS: {-0.101209, -0.607916, -0.102542} ANGS +DIPOLE MOMENT: {-0.547437, 1.678517, -0.863030} (|D| = 1.965179) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007045779 0.0010670366 0.0065202044 + -0.0011567558 -0.0020063205 0.0029997550 + 0.0007316245 0.0007919864 -0.0031666135 + -0.0003279847 -0.0003296995 -0.0052615156 + 0.0001746981 0.0003091502 -0.0004758768 + -0.0001876199 -0.0002600355 -0.0003805240 + 0.0001294547 -0.0000009598 -0.0003417970 + -0.0000092030 0.0002565615 -0.0000802253 + -0.0000587923 0.0001722842 0.0001865912 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.115577e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0466872496 1.220e-04 N 7.369e-04 N 1.643e-03 N 1.595e-02 N 2.417e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9047 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5885e-01 4.1957e-01 3.5795e-01 ... 4.5812e-02 2.2937e-02 1.2267e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.0439e-02, Expected Delta-E: 9.2892e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.63e-03 <<< + >>> Purifying P... IDMP = 1.10e-05 <<< + >>> Purifying P... IDMP = 2.86e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0039812173 -155.0464037987 25.9998875591 -14.9617093494 -155.0464037987 0.04 + 2 0.0010652602 -0.0001824622 25.9998866544 -14.9616003133 -155.0465862609 0.03 + 3 0.0001826672 -0.0000136958 25.9998869859 -14.9618273695 -155.0465999567 0.03 + 4 0.0001477262 -0.0000003445 25.9998868486 -14.9615342864 -155.0466003012 0.03 + 5 0.0000209097 -0.0000001470 25.9998870510 -14.9617177849 -155.0466004482 0.03 + 6 0.0000038982 +0.0000001257 25.9998869391 -14.9616907512 -155.0466003226 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0466003226 a.u. +CENTER OF MASS: {-0.100997, -0.607487, -0.101121} ANGS +DIPOLE MOMENT: {-0.545371, 1.668151, -0.877670} (|D| = 1.962259) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007319595 0.0011080426 0.0055042109 + -0.0009468100 -0.0017026129 0.0025635273 + 0.0006530932 0.0008563940 -0.0028705165 + -0.0003689923 -0.0003948266 -0.0046844830 + 0.0000000620 0.0000361669 -0.0003279764 + -0.0000909097 -0.0000900987 -0.0002284626 + 0.0000486838 -0.0001639864 -0.0002017745 + 0.0000339511 0.0002557297 0.0001014495 + -0.0000610331 0.0000951917 0.0001440238 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.894260e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0466003226 8.693e-05 N 5.503e-04 N 1.140e-03 N 1.044e-02 N 1.674e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9358 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5810e-01 4.1973e-01 3.5087e-01 ... 4.1747e-02 2.2340e-02 8.3755e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.4758e-03, Expected Delta-E: 5.7977e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.79e-03 <<< + >>> Purifying P... IDMP = 4.41e-06 <<< + >>> Purifying P... IDMP = 3.10e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022498753 -155.0464800195 25.9998570848 -14.9617190777 -155.0464800195 0.04 + 2 0.0005936526 -0.0000588706 25.9998561542 -14.9615620226 -155.0465388901 0.03 + 3 0.0001645307 -0.0000043547 25.9998560991 -14.9618201980 -155.0465432448 0.03 + 4 0.0001056927 -0.0000001831 25.9998560341 -14.9615494229 -155.0465434279 0.03 + 5 0.0000085650 -0.0000000560 25.9998560979 -14.9616738670 -155.0465434840 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0465434840 a.u. +CENTER OF MASS: {-0.101388, -0.607526, -0.100389} ANGS +DIPOLE MOMENT: {-0.539610, 1.664114, -0.886000} (|D| = 1.960982) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005579390 0.0009849994 0.0044164787 + -0.0007631778 -0.0015280089 0.0029289334 + 0.0005826899 0.0010435947 -0.0030276334 + -0.0002670979 -0.0004213950 -0.0042934593 + -0.0000468534 -0.0000534909 -0.0001054532 + -0.0000083415 -0.0000317014 -0.0000009635 + -0.0000111530 -0.0000444871 -0.0000557411 + 0.0000032035 0.0000686621 0.0000491715 + -0.0000472101 -0.0000181737 0.0000886663 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.154585e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0465434840 5.684e-05 N 1.502e-04 Y 2.305e-04 Y 6.476e-03 N 1.032e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9804 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5798e-01 4.1975e-01 3.5021e-01 ... 4.0776e-02 2.1057e-02 6.7179e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.6716e-03, Expected Delta-E: 3.7561e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.60e-04 <<< + >>> Purifying P... IDMP = 7.94e-07 <<< + >>> Purifying P... IDMP = 9.95e-13 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008733978 -155.0464972838 25.9998527288 -14.9616929344 -155.0464972838 0.04 + 2 0.0002280979 -0.0000082037 25.9998522739 -14.9616117548 -155.0465054875 0.03 + 3 0.0000518474 -0.0000006491 25.9998523624 -14.9617313116 -155.0465061366 0.03 + 4 0.0000429105 +0.0000000011 25.9998522476 -14.9616104656 -155.0465061356 0.03 + 5 0.0000023879 +0.0000000004 25.9998522622 -14.9616602822 -155.0465061352 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0465061352 a.u. +CENTER OF MASS: {-0.101804, -0.607718, -0.100024} ANGS +DIPOLE MOMENT: {-0.535507, 1.663997, -0.888818} (|D| = 1.961033) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004595294 0.0009316121 0.0041423592 + -0.0007256546 -0.0015141206 0.0031584120 + 0.0005638263 0.0011028487 -0.0031400256 + -0.0002258017 -0.0004394279 -0.0042374195 + -0.0000195196 -0.0000317091 -0.0000332747 + 0.0000085193 -0.0000345430 0.0000622334 + -0.0000081828 0.0000320550 -0.0000082970 + -0.0000200256 -0.0000137313 -0.0000173599 + -0.0000326967 -0.0000329813 0.0000733730 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.022399e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0465061352 3.735e-05 N 5.810e-05 Y 7.337e-05 Y 2.672e-03 N 4.006e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9943 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5811e-01 4.1990e-01 3.6181e-01 ... 3.3571e-02 1.5097e-02 3.9389e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.7357e-03, Expected Delta-E: 2.2547e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.11e-04 <<< + >>> Purifying P... IDMP = 1.17e-06 <<< + >>> Purifying P... IDMP = 2.36e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004520205 -155.0464792835 25.9998687069 -14.9616801769 -155.0464792835 0.04 + 2 0.0001118619 -0.0000040499 25.9998680239 -14.9616276686 -155.0464833334 0.03 + 3 0.0000256491 -0.0000002897 25.9998678848 -14.9616860647 -155.0464836231 0.03 + 4 0.0000233669 -0.0000001148 25.9998678692 -14.9616228522 -155.0464837379 0.03 + 5 0.0000035050 +0.0000001400 25.9998677580 -14.9616565285 -155.0464835979 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464835979 a.u. +CENTER OF MASS: {-0.102584, -0.608063, -0.099971} ANGS +DIPOLE MOMENT: {-0.528575, 1.665621, -0.890375} (|D| = 1.961238) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003691733 0.0008844077 0.0040395655 + -0.0007136514 -0.0015220026 0.0033413704 + 0.0005475950 0.0011177566 -0.0032122390 + -0.0001822177 -0.0004470679 -0.0042283429 + 0.0000078038 0.0000001162 0.0000009984 + 0.0000224391 -0.0000335506 0.0000820368 + -0.0000063625 0.0000908972 -0.0000020114 + -0.0000344971 -0.0000580709 -0.0000702707 + -0.0000102759 -0.0000324870 0.0000488952 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.272862e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0464835979 2.254e-05 N 1.100e-04 Y 2.057e-04 Y 1.736e-03 N 3.144e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9996 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5838e-01 4.1971e-01 3.6947e-01 ... 2.9290e-02 7.4745e-03 3.4852e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3561e-03, Expected Delta-E: 1.3401e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.28e-03 <<< + >>> Purifying P... IDMP = 2.41e-06 <<< + >>> Purifying P... IDMP = 1.04e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006913838 -155.0464610865 25.9999016050 -14.9616767134 -155.0464610865 0.04 + 2 0.0001429947 -0.0000084157 25.9999006009 -14.9616293106 -155.0464695022 0.03 + 3 0.0000364206 -0.0000005205 25.9999001870 -14.9616516406 -155.0464700227 0.03 + 4 0.0000255092 -0.0000000232 25.9999001959 -14.9616415683 -155.0464700459 0.03 + 5 0.0000062970 +0.0000000791 25.9999001531 -14.9616350630 -155.0464699668 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464699668 a.u. +CENTER OF MASS: {-0.103778, -0.608507, -0.100268} ANGS +DIPOLE MOMENT: {-0.518280, 1.668573, -0.890768} (|D| = 1.961177) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003122488 0.0008424112 0.0040398605 + -0.0007134575 -0.0015281768 0.0034132633 + 0.0005112459 0.0011042944 -0.0032270341 + -0.0001609103 -0.0004459785 -0.0042394259 + 0.0000364702 0.0000322357 0.0000119060 + 0.0000321029 -0.0000254917 0.0000748720 + 0.0000059496 0.0001099551 0.0000031691 + -0.0000441959 -0.0000684474 -0.0000939235 + 0.0000205475 -0.0000208028 0.0000173107 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.598097e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0464699668 1.363e-05 N 1.350e-04 Y 2.245e-04 Y 1.356e-03 N 2.911e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0172 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5833e-01 4.2006e-01 3.6239e-01 ... 2.7772e-02 5.5688e-03 3.0490e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.9387e-04, Expected Delta-E: 8.0483e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.05e-03 <<< + >>> Purifying P... IDMP = 1.53e-06 <<< + >>> Purifying P... IDMP = 4.38e-12 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005840393 -155.0464561593 25.9999299616 -14.9616401599 -155.0464561593 0.04 + 2 0.0001528414 -0.0000064391 25.9999290630 -14.9616500853 -155.0464625985 0.03 + 3 0.0000729224 -0.0000004638 25.9999288508 -14.9615926912 -155.0464630623 0.03 + 4 0.0000286750 +0.0000000047 25.9999288216 -14.9616628236 -155.0464630576 0.03 + 5 0.0000054021 -0.0000000099 25.9999288202 -14.9616229720 -155.0464630674 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464630674 a.u. +CENTER OF MASS: {-0.104745, -0.608796, -0.100723} ANGS +DIPOLE MOMENT: {-0.510287, 1.671057, -0.890171} (|D| = 1.960926) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003316305 0.0008418305 0.0041086155 + -0.0007164401 -0.0015349904 0.0033347059 + 0.0004720710 0.0010763855 -0.0031766432 + -0.0001850878 -0.0004396380 -0.0042442810 + 0.0000455420 0.0000359703 0.0000006983 + 0.0000366612 -0.0000123357 0.0000484686 + 0.0000128970 0.0000806008 0.0000042492 + -0.0000384642 -0.0000411000 -0.0000750978 + 0.0000411856 -0.0000067200 -0.0000007159 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.572274e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0464630674 6.899e-06 N 9.692e-05 Y 1.343e-04 Y 8.939e-04 Y 1.749e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8572 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5816e-01 4.1998e-01 3.5461e-01 ... 2.5206e-02 5.7369e-03 2.6251e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.5736e-04, Expected Delta-E: 4.8303e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.86e-04 <<< + >>> Purifying P... IDMP = 4.23e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004555102 -155.0464558524 25.9999475083 -14.9616171174 -155.0464558524 0.04 + 2 0.0001116929 -0.0000026923 25.9999471607 -14.9616554995 -155.0464585447 0.03 + 3 0.0000654017 -0.0000001614 25.9999469269 -14.9615773701 -155.0464587061 0.03 + 4 0.0000186579 -0.0000000431 25.9999470255 -14.9616484019 -155.0464587493 0.03 + 5 0.0000030529 +0.0000003233 25.9999469489 -14.9616234712 -155.0464584260 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464584260 a.u. +CENTER OF MASS: {-0.105214, -0.608883, -0.101209} ANGS +DIPOLE MOMENT: {-0.507109, 1.672555, -0.888556} (|D| = 1.960646) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004051505 0.0008735647 0.0041882332 + -0.0007197128 -0.0015274923 0.0031941494 + 0.0004536827 0.0010550291 -0.0031023146 + -0.0002277500 -0.0004363515 -0.0042401147 + 0.0000328839 0.0000172636 -0.0000189846 + 0.0000311332 -0.0000026571 0.0000218062 + 0.0000101349 0.0000267588 -0.0000059271 + -0.0000270899 -0.0000049790 -0.0000311791 + 0.0000415724 -0.0000011352 -0.0000056690 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0464584260 4.641e-06 N 3.801e-05 Y 5.675e-05 Y 5.574e-04 Y 8.353e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9609 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5815e-01 4.1979e-01 3.5525e-01 ... 1.6776e-02 6.2903e-03 2.2895e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.5189e-04, Expected Delta-E: 2.9442e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.60e-04 <<< + >>> Purifying P... IDMP = 1.51e-07 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002197662 -155.0464551355 25.9999544660 -14.9616117986 -155.0464551355 0.04 + 2 0.0000496292 -0.0000006816 25.9999545170 -14.9616423916 -155.0464558171 0.03 + 3 0.0000343765 -0.0000000555 25.9999545067 -14.9615943779 -155.0464558726 0.03 + 4 0.0000100578 +0.0000000004 25.9999545290 -14.9616350099 -155.0464558722 0.03 + 5 0.0000015121 +0.0000000315 25.9999543539 -14.9616233556 -155.0464558407 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464558407 a.u. +CENTER OF MASS: {-0.105207, -0.608853, -0.101557} ANGS +DIPOLE MOMENT: {-0.508195, 1.673208, -0.886581} (|D| = 1.960590) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004580214 0.0009043269 0.0042201168 + -0.0007285812 -0.0015192229 0.0031077946 + 0.0004624505 0.0010451451 -0.0030643665 + -0.0002499538 -0.0004365640 -0.0042322396 + 0.0000173130 -0.0000009162 -0.0000278983 + 0.0000242749 -0.0000005485 0.0000112483 + 0.0000042953 -0.0000073118 -0.0000097006 + -0.0000164719 0.0000152791 -0.0000042502 + 0.0000286555 -0.0000001828 -0.0000007015 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0464558407 2.585e-06 N 3.187e-05 Y 4.887e-05 Y 4.519e-04 Y 6.968e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8781 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5830e-01 4.1956e-01 3.5913e-01 ... 8.7821e-03 5.9413e-03 2.0848e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.8767e-04, Expected Delta-E: 1.7606e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.93e-04 <<< + >>> Purifying P... IDMP = 3.29e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002072433 -155.0464525078 25.9999600161 -14.9616154909 -155.0464525078 0.04 + 2 0.0000492265 -0.0000008268 25.9999603712 -14.9616393342 -155.0464533345 0.03 + 3 0.0000212836 -0.0000000292 25.9999603362 -14.9616091767 -155.0464533638 0.03 + 4 0.0000133733 -0.0000001679 25.9999602997 -14.9616422263 -155.0464535317 0.03 + 5 0.0000022677 -0.0000000542 25.9999603096 -14.9616271141 -155.0464535859 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464535859 a.u. +CENTER OF MASS: {-0.105019, -0.608799, -0.101881} ANGS +DIPOLE MOMENT: {-0.510860, 1.673818, -0.884138} (|D| = 1.960700) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004815575 0.0009189583 0.0042213195 + -0.0007370164 -0.0015160037 0.0030756099 + 0.0004844571 0.0010450447 -0.0030566354 + -0.0002539392 -0.0004365118 -0.0042256062 + 0.0000070122 -0.0000108042 -0.0000276425 + 0.0000197490 -0.0000001075 0.0000103115 + -0.0000031068 -0.0000213649 -0.0000098769 + -0.0000090333 0.0000214150 0.0000074574 + 0.0000103182 -0.0000006263 0.0000050632 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0464535859 2.255e-06 N 3.807e-05 Y 6.259e-05 Y 4.877e-04 Y 1.105e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.2807 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5828e-01 4.1939e-01 3.5820e-01 ... 7.3970e-03 4.4078e-03 2.0202e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.1885e-04, Expected Delta-E: 1.0568e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.41e-04 <<< + >>> Purifying P... IDMP = 2.81e-07 <<< + >>> Purifying P... IDMP = 1.44e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0001891061 -155.0464513928 25.9999655977 -14.9616277719 -155.0464513928 0.04 + 2 0.0000492136 -0.0000007390 25.9999657529 -14.9616405717 -155.0464521318 0.03 + 3 0.0000096354 -0.0000000488 25.9999657779 -14.9616293848 -155.0464521806 0.03 + 4 0.0000076113 -0.0000001850 25.9999657190 -14.9616448413 -155.0464523655 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464523655 a.u. +CENTER OF MASS: {-0.104795, -0.608754, -0.102142} ANGS +DIPOLE MOMENT: {-0.513458, 1.674510, -0.881880} (|D| = 1.960952) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004718838 0.0009135348 0.0041996858 + -0.0007419710 -0.0015247711 0.0030903836 + 0.0005081710 0.0010557086 -0.0030735667 + -0.0002448937 -0.0004348745 -0.0042220785 + 0.0000067965 -0.0000091454 -0.0000202068 + 0.0000202676 0.0000007710 0.0000162585 + -0.0000091214 -0.0000166840 -0.0000053154 + -0.0000061128 0.0000161170 0.0000046396 + -0.0000050152 -0.0000006506 0.0000102006 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0464523655 1.220e-06 N 2.595e-05 Y 3.994e-05 Y 4.189e-04 Y 1.012e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1548 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5813e-01 4.1960e-01 3.5424e-01 ... 7.4819e-03 4.0926e-03 1.9841e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.7495e-04, Expected Delta-E: 6.5000e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.05e-04 <<< + >>> Purifying P... IDMP = 7.30e-08 <<< + >>> Purifying P... IDMP = 3.15e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001273841 -155.0464520390 25.9999692252 -14.9616514196 -155.0464520390 0.04 + 2 0.0000300092 -0.0000002480 25.9999691442 -14.9616276377 -155.0464522870 0.03 + 3 0.0000205044 -0.0000000370 25.9999692311 -14.9616658382 -155.0464523240 0.03 + 4 0.0000063956 +0.0000000436 25.9999691687 -14.9616354756 -155.0464522804 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464522804 a.u. +CENTER OF MASS: {-0.104665, -0.608729, -0.102247} ANGS +DIPOLE MOMENT: {-0.514491, 1.674859, -0.880823} (|D| = 1.961046) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004506965 0.0008940276 0.0041738677 + -0.0007426093 -0.0015193541 0.0031325171 + 0.0005212963 0.0010642606 -0.0030906243 + -0.0002337129 -0.0004343773 -0.0042213718 + 0.0000127780 -0.0000015423 -0.0000119747 + 0.0000242620 0.0000030106 0.0000224483 + -0.0000127755 -0.0000055860 -0.0000021200 + -0.0000082044 0.0000034156 -0.0000046218 + -0.0000117267 -0.0000038457 0.0000018802 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0464522804 8.513e-08 Y 8.306e-06 Y 1.173e-05 Y 1.749e-04 Y 3.987e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0464522804 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 21/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 3.769911 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.547e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397548e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0464522804 - - 8.306e-06 Y 1.173e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.8019e-02, Expected Delta-E: 6.1627e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.80e-03 <<< + >>> Purifying P... IDMP = 4.84e-05 <<< + >>> Purifying P... IDMP = 3.90e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0069208405 -155.0453686885 25.9998289891 -14.9620138884 -155.0453686885 0.04 + 2 0.0017754054 -0.0005197198 25.9998332678 -14.9616001686 -155.0458884084 0.03 + 3 0.0004435660 -0.0000390043 25.9998346682 -14.9623076028 -155.0459274127 0.03 + 4 0.0003002943 -0.0000012250 25.9998347349 -14.9614996394 -155.0459286377 0.03 + 5 0.0000312404 -0.0000004231 25.9998350026 -14.9619091719 -155.0459290608 0.03 + 6 0.0000093355 -0.0000000321 25.9998350217 -14.9618861377 -155.0459290928 0.03 + 7 0.0000034389 -0.0000001994 25.9998350049 -14.9618797807 -155.0459292922 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0459292922 a.u. +CENTER OF MASS: {-0.103603, -0.608713, -0.096886} ANGS +DIPOLE MOMENT: {-0.533378, 1.673734, -0.890687} (|D| = 1.969568) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011409586 0.0012124177 0.0055943330 + -0.0010921580 -0.0023289219 0.0060929423 + 0.0005819101 0.0020593298 -0.0046891757 + -0.0005282626 -0.0008584495 -0.0056569397 + 0.0004325776 0.0006292008 -0.0003522653 + -0.0001952973 -0.0006933277 0.0000277773 + 0.0003118750 0.0009714948 0.0001443467 + -0.0004916804 -0.0008036812 -0.0009943685 + -0.0001599284 -0.0001880621 -0.0001666559 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.476211e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0459292922 5.231e-04 N 9.117e-04 N 1.452e-03 N 1.802e-02 N 3.129e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8488 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5618e-01 4.1835e-01 3.4751e-01 ... 4.9952e-02 2.3019e-02 6.6871e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4828e-02, Expected Delta-E: 3.2419e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.57e-03 <<< + >>> Purifying P... IDMP = 2.20e-05 <<< + >>> Purifying P... IDMP = 1.20e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0062926435 -155.0451940349 25.9998065038 -14.9615453908 -155.0451940349 0.04 + 2 0.0017022227 -0.0004145352 25.9998059364 -14.9615400269 -155.0456085701 0.03 + 3 0.0002908549 -0.0000316388 25.9998054756 -14.9616823099 -155.0456402088 0.03 + 4 0.0000691063 -0.0000009081 25.9998055745 -14.9615016972 -155.0456411169 0.03 + 5 0.0000232078 -0.0000000616 25.9998056114 -14.9616394441 -155.0456411785 0.03 + 6 0.0000085206 +0.0000000396 25.9998055526 -14.9616044635 -155.0456411389 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0456411389 a.u. +CENTER OF MASS: {-0.103340, -0.609215, -0.093120} ANGS +DIPOLE MOMENT: {-0.541697, 1.663773, -0.910674} (|D| = 1.972537) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0012856567 0.0019720738 0.0068829820 + -0.0014145437 -0.0025114754 0.0056218073 + 0.0008287353 0.0014722116 -0.0045728885 + -0.0006564852 -0.0011479938 -0.0060953734 + 0.0004553172 0.0007502246 -0.0007142844 + -0.0003277274 -0.0008763542 -0.0001266841 + 0.0003239244 0.0008378637 -0.0002184227 + -0.0004099799 -0.0005419970 -0.0009193705 + -0.0000849002 0.0000454472 0.0001422344 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.139953e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0456411389 2.882e-04 N 8.100e-04 N 9.084e-04 N 1.483e-02 N 2.208e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8889 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6569e-01 4.2057e-01 3.6967e-01 ... 4.9911e-02 2.3012e-02 6.6867e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.8256e-02, Expected Delta-E: 1.2248e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.05e-03 <<< + >>> Purifying P... IDMP = 7.63e-05 <<< + >>> Purifying P... IDMP = 1.25e-08 <<< + >>> Purifying P... IDMP = 1.33e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0071818780 -155.0448500869 25.9998460201 -14.9609104522 -155.0448500869 0.04 + 2 0.0020089084 -0.0006378529 25.9998410451 -14.9610530802 -155.0454879398 0.03 + 3 0.0002765145 -0.0000477039 25.9998391661 -14.9609678928 -155.0455356436 0.03 + 4 0.0001314763 -0.0000013389 25.9998389302 -14.9611543954 -155.0455369826 0.03 + 5 0.0000400993 -0.0000001016 25.9998388748 -14.9609943400 -155.0455370841 0.03 + 6 0.0000095768 -0.0000000055 25.9998388622 -14.9610563855 -155.0455370897 0.03 + 7 0.0000027171 -0.0000000170 25.9998389011 -14.9610454738 -155.0455371066 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0455371066 a.u. +CENTER OF MASS: {-0.104215, -0.609885, -0.090161} ANGS +DIPOLE MOMENT: {-0.538119, 1.642250, -0.942268} (|D| = 1.968356) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011020106 0.0025381894 0.0071444050 + -0.0014462854 -0.0020089059 0.0029343208 + 0.0009661702 0.0002040342 -0.0032072815 + -0.0005457815 -0.0012601265 -0.0053735741 + -0.0000415359 0.0003984996 -0.0008752461 + -0.0002666147 -0.0005651320 -0.0003676164 + 0.0001289154 0.0000172612 -0.0006275777 + 0.0000372263 0.0003716713 -0.0001132261 + 0.0000658967 0.0003045176 0.0004857929 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.121243e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0455371066 1.040e-04 N 1.156e-03 N 2.491e-03 N 1.826e-02 N 2.830e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8494 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7266e-01 4.3044e-01 3.9437e-01 ... 4.7340e-02 2.2952e-02 4.8163e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.1854e-02, Expected Delta-E: 8.1675e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.75e-03 <<< + >>> Purifying P... IDMP = 2.30e-05 <<< + >>> Purifying P... IDMP = 1.17e-09 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0046928751 -155.0451460496 25.9998783256 -14.9610057472 -155.0451460496 0.04 + 2 0.0013138034 -0.0002974319 25.9998742504 -14.9609475953 -155.0454434815 0.03 + 3 0.0001974913 -0.0000223134 25.9998729340 -14.9610887390 -155.0454657950 0.03 + 4 0.0001395145 -0.0000005534 25.9998723099 -14.9608858702 -155.0454663483 0.03 + 5 0.0000328292 -0.0000001460 25.9998724866 -14.9610442196 -155.0454664943 0.03 + 6 0.0000061718 +0.0000000031 25.9998724293 -14.9610011493 -155.0454664912 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0454664912 a.u. +CENTER OF MASS: {-0.105075, -0.609779, -0.088106} ANGS +DIPOLE MOMENT: {-0.531672, 1.627224, -0.961700} (|D| = 1.963517) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009421625 0.0022440262 0.0060200710 + -0.0012158810 -0.0016547597 0.0019941456 + 0.0008327659 0.0001042892 -0.0026173017 + -0.0004302052 -0.0012047446 -0.0045524282 + -0.0002460326 0.0001684245 -0.0006350257 + -0.0001306818 -0.0002369963 -0.0002801742 + 0.0000452625 -0.0002216400 -0.0005182834 + 0.0001321585 0.0005375411 0.0001704451 + 0.0000704533 0.0002638686 0.0004185530 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.897262e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0454664912 7.062e-05 N 1.051e-03 N 2.175e-03 N 1.185e-02 N 1.949e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8646 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6256e-01 4.2007e-01 3.6554e-01 ... 3.6587e-02 2.2920e-02 3.3075e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.6797e-03, Expected Delta-E: 4.2283e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.00e-03 <<< + >>> Purifying P... IDMP = 1.25e-05 <<< + >>> Purifying P... IDMP = 3.31e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0031326162 -155.0452667077 25.9998962066 -14.9612770706 -155.0452667077 0.04 + 2 0.0009515180 -0.0001499915 25.9998927591 -14.9611137437 -155.0454166992 0.03 + 3 0.0002635568 -0.0000111057 25.9998917709 -14.9614012364 -155.0454278050 0.03 + 4 0.0001472078 -0.0000003656 25.9998911557 -14.9610751614 -155.0454281705 0.03 + 5 0.0000221793 -0.0000001548 25.9998912727 -14.9612564466 -155.0454283253 0.03 + 6 0.0000047785 +0.0000000535 25.9998912987 -14.9612172253 -155.0454282719 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0454282719 a.u. +CENTER OF MASS: {-0.105766, -0.608976, -0.086477} ANGS +DIPOLE MOMENT: {-0.522546, 1.616519, -0.974182} (|D| = 1.958371) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007318839 0.0015791727 0.0040135918 + -0.0007703894 -0.0013987275 0.0021332980 + 0.0005148089 0.0006224478 -0.0025265004 + -0.0003967566 -0.0009937855 -0.0036496587 + -0.0001450353 -0.0000434029 -0.0001215415 + -0.0000043161 0.0000719876 0.0000045106 + 0.0000073476 -0.0001502634 -0.0001924575 + 0.0000592967 0.0002805402 0.0001691789 + 0.0000031554 0.0000320323 0.0001695827 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.152807e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0454282719 3.822e-05 N 3.816e-04 N 6.831e-04 N 8.680e-03 N 1.508e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9039 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6002e-01 4.1975e-01 3.5244e-01 ... 3.3932e-02 2.2945e-02 2.5794e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.7179e-03, Expected Delta-E: 3.1535e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.87e-04 <<< + >>> Purifying P... IDMP = 1.27e-06 <<< + >>> Purifying P... IDMP = 3.12e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009993315 -155.0453867259 25.9999058713 -14.9613646275 -155.0453867259 0.04 + 2 0.0002385217 -0.0000112133 25.9999047757 -14.9612507925 -155.0453979392 0.03 + 3 0.0001198302 -0.0000008133 25.9999045991 -14.9614412539 -155.0453987525 0.03 + 4 0.0000372174 -0.0000000598 25.9999044348 -14.9612842867 -155.0453988124 0.03 + 5 0.0000054406 -0.0000000185 25.9999044514 -14.9613328125 -155.0453988308 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453988308 a.u. +CENTER OF MASS: {-0.105813, -0.608574, -0.085587} ANGS +DIPOLE MOMENT: {-0.519338, 1.615730, -0.976743} (|D| = 1.958142) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007101143 0.0014521801 0.0033953527 + -0.0006358033 -0.0013821471 0.0026869547 + 0.0004044223 0.0008869498 -0.0027410215 + -0.0004307530 -0.0009808776 -0.0034944866 + -0.0000411940 -0.0000522266 0.0000200446 + 0.0000136853 0.0000784081 0.0001062242 + 0.0000305324 -0.0000082277 -0.0000687823 + -0.0000265329 0.0000586647 0.0000173303 + -0.0000244734 -0.0000527228 0.0000783787 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.988337e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0453988308 2.944e-05 N 1.183e-04 Y 1.835e-04 Y 2.718e-03 N 4.533e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9336 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6193e-01 4.2397e-01 3.5871e-01 ... 2.5205e-02 2.2960e-02 1.9909e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3226e-03, Expected Delta-E: 1.8736e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.75e-04 <<< + >>> Purifying P... IDMP = 1.30e-06 <<< + >>> Purifying P... IDMP = 5.00e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005844848 -155.0453731848 25.9999195713 -14.9614051078 -155.0453731848 0.04 + 2 0.0001809288 -0.0000064846 25.9999191786 -14.9612632338 -155.0453796694 0.03 + 3 0.0001004038 -0.0000004402 25.9999192328 -14.9614662811 -155.0453801096 0.03 + 4 0.0000330544 -0.0000000326 25.9999191166 -14.9613134770 -155.0453801422 0.03 + 5 0.0000043851 -0.0000000133 25.9999191565 -14.9613468276 -155.0453801554 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453801554 a.u. +CENTER OF MASS: {-0.105640, -0.608278, -0.085017} ANGS +DIPOLE MOMENT: {-0.516898, 1.617873, -0.976511} (|D| = 1.959150) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007577688 0.0015008785 0.0032693743 + -0.0006046726 -0.0013785053 0.0031609874 + 0.0003601394 0.0009860863 -0.0029408914 + -0.0004948904 -0.0010067002 -0.0035538903 + 0.0000541927 -0.0000205556 0.0000363810 + -0.0000023932 0.0000013183 0.0001344779 + 0.0000426869 0.0001008125 -0.0000122171 + -0.0000786651 -0.0000989404 -0.0001234590 + -0.0000341708 -0.0000843908 0.0000292398 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.225280e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0453801554 1.868e-05 N 1.831e-04 Y 3.432e-04 Y 1.323e-03 N 2.116e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9968 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6386e-01 4.2393e-01 3.7049e-01 ... 2.3010e-02 1.6050e-02 1.8750e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.7682e-04, Expected Delta-E: 1.1623e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.32e-04 <<< + >>> Purifying P... IDMP = 7.43e-07 <<< + >>> Purifying P... IDMP = 1.22e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0004159299 -155.0453650820 25.9999333713 -14.9613529783 -155.0453650820 0.04 + 2 0.0001230440 -0.0000039558 25.9999329405 -14.9612800864 -155.0453690378 0.03 + 3 0.0000514401 -0.0000002723 25.9999329409 -14.9613901824 -155.0453693101 0.03 + 4 0.0000282149 -0.0000000379 25.9999329631 -14.9612942078 -155.0453693481 0.03 + 5 0.0000035658 -0.0000000805 25.9999329534 -14.9613251719 -155.0453694286 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453694286 a.u. +CENTER OF MASS: {-0.105485, -0.608184, -0.084714} ANGS +DIPOLE MOMENT: {-0.515179, 1.619325, -0.976699} (|D| = 1.959991) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007934198 0.0015589530 0.0033472648 + -0.0006199027 -0.0013437090 0.0032437386 + 0.0003620374 0.0009363932 -0.0029601279 + -0.0005210242 -0.0010288462 -0.0036097236 + 0.0000654445 0.0000001592 0.0000101031 + -0.0000087844 -0.0000399298 0.0001023910 + 0.0000354418 0.0001111502 -0.0000128830 + -0.0000810529 -0.0001268711 -0.0001463411 + -0.0000255835 -0.0000672965 0.0000255795 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.555705e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0453694286 1.073e-05 N 1.742e-04 Y 3.083e-04 Y 5.768e-04 Y 1.087e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9229 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6089e-01 4.1959e-01 3.5538e-01 ... 2.3106e-02 7.7261e-03 1.5927e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.2894e-04, Expected Delta-E: 5.9503e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.88e-03 <<< + >>> Purifying P... IDMP = 4.55e-06 <<< + >>> Purifying P... IDMP = 3.71e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010876376 -155.0453392721 25.9999580397 -14.9612939194 -155.0453392721 0.04 + 2 0.0003124222 -0.0000233382 25.9999575427 -14.9611832022 -155.0453626102 0.03 + 3 0.0000722258 -0.0000017298 25.9999576935 -14.9613375562 -155.0453643400 0.03 + 4 0.0000692129 -0.0000000458 25.9999575981 -14.9611652948 -155.0453643858 0.03 + 5 0.0000085469 -0.0000000244 25.9999576857 -14.9612495105 -155.0453644103 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453644103 a.u. +CENTER OF MASS: {-0.105114, -0.608109, -0.084734} ANGS +DIPOLE MOMENT: {-0.512127, 1.622692, -0.975164} (|D| = 1.961211) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008300362 0.0016496498 0.0036064296 + -0.0006883605 -0.0012796304 0.0031033546 + 0.0003884288 0.0007781377 -0.0028771380 + -0.0005442749 -0.0010378512 -0.0037110089 + 0.0000516307 0.0000205710 -0.0000658307 + -0.0000123982 -0.0000912238 0.0000173770 + 0.0000147640 0.0000644157 -0.0000247288 + -0.0000444931 -0.0000836055 -0.0000962236 + 0.0000046688 -0.0000204641 0.0000477672 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.542265e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0453644103 5.018e-06 N 9.100e-05 Y 9.997e-05 Y 4.289e-04 Y 8.455e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8434 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6083e-01 4.2315e-01 3.5438e-01 ... 2.3192e-02 6.2962e-03 1.4873e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.5896e-04, Expected Delta-E: 3.8954e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.03e-03 <<< + >>> Purifying P... IDMP = 1.22e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005684612 -155.0453544115 25.9999691101 -14.9612323912 -155.0453544115 0.04 + 2 0.0001613557 -0.0000057439 25.9999688423 -14.9611883222 -155.0453601554 0.03 + 3 0.0000331366 -0.0000004170 25.9999688098 -14.9612500286 -155.0453605724 0.03 + 4 0.0000302460 +0.0000000031 25.9999687146 -14.9611757008 -155.0453605693 0.03 + 5 0.0000045460 -0.0000000190 25.9999687907 -14.9612161982 -155.0453605883 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453605883 a.u. +CENTER OF MASS: {-0.104925, -0.608123, -0.085091} ANGS +DIPOLE MOMENT: {-0.511029, 1.624242, -0.973410} (|D| = 1.961336) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008094477 0.0016454079 0.0036574247 + -0.0007057644 -0.0012678714 0.0029527635 + 0.0004085400 0.0007271909 -0.0027898518 + -0.0005293887 -0.0010309298 -0.0036972750 + 0.0000176106 0.0000147843 -0.0000901181 + 0.0000027304 -0.0000767309 -0.0000179238 + 0.0000011736 0.0000295473 -0.0000276678 + -0.0000178671 -0.0000395968 -0.0000435962 + 0.0000135203 -0.0000018024 0.0000562428 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0453605883 3.822e-06 N 8.053e-05 Y 9.091e-05 Y 6.590e-04 Y 9.685e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9812 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6162e-01 4.2259e-01 3.5879e-01 ... 2.3074e-02 4.2476e-03 1.3054e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.0659e-03, Expected Delta-E: 1.7106e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.97e-03 <<< + >>> Purifying P... IDMP = 4.46e-06 <<< + >>> Purifying P... IDMP = 3.52e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012073034 -155.0453347252 25.9999826010 -14.9611941000 -155.0453347252 0.04 + 2 0.0003509304 -0.0000227127 25.9999823916 -14.9611625810 -155.0453574379 0.03 + 3 0.0000518781 -0.0000017588 25.9999824329 -14.9611943465 -155.0453591967 0.03 + 4 0.0000378652 -0.0000000280 25.9999824306 -14.9611713553 -155.0453592247 0.03 + 5 0.0000075051 -0.0000000009 25.9999824063 -14.9611737276 -155.0453592255 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453592255 a.u. +CENTER OF MASS: {-0.104573, -0.608178, -0.086500} ANGS +DIPOLE MOMENT: {-0.510450, 1.627911, -0.967066} (|D| = 1.961089) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007362241 0.0015782112 0.0036666236 + -0.0007303627 -0.0012955092 0.0026891747 + 0.0004473976 0.0007052521 -0.0026626020 + -0.0004881174 -0.0009913156 -0.0036427493 + -0.0000241268 0.0000012405 -0.0001033476 + 0.0000337427 -0.0000297701 -0.0000475043 + -0.0000168787 -0.0000178898 -0.0000180290 + 0.0000245142 0.0000396749 0.0000491262 + 0.0000176085 0.0000101096 0.0000693046 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0453592255 1.363e-06 N 1.170e-04 Y 2.021e-04 Y 1.066e-03 Y 1.559e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.7966 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6243e-01 4.2081e-01 3.6495e-01 ... 2.2130e-02 3.3890e-03 1.1553e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.3943e-04, Expected Delta-E: 9.0930e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.71e-03 <<< + >>> Purifying P... IDMP = 3.46e-06 <<< + >>> Purifying P... IDMP = 2.32e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011526657 -155.0453378185 25.9999871921 -14.9611693307 -155.0453378185 0.04 + 2 0.0003328881 -0.0000203257 25.9999873221 -14.9611981941 -155.0453581442 0.03 + 3 0.0000904005 -0.0000014949 25.9999872074 -14.9611447643 -155.0453596391 0.03 + 4 0.0000454771 -0.0000000446 25.9999873372 -14.9612263158 -155.0453596837 0.03 + 5 0.0000083493 -0.0000000432 25.9999873813 -14.9611702080 -155.0453597269 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453597269 a.u. +CENTER OF MASS: {-0.104327, -0.608225, -0.088268} ANGS +DIPOLE MOMENT: {-0.510856, 1.632111, -0.959063} (|D| = 1.960756) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006733246 0.0015080427 0.0036053705 + -0.0007326859 -0.0013542663 0.0025650158 + 0.0004786730 0.0007461747 -0.0026105814 + -0.0004571262 -0.0009614086 -0.0035835281 + -0.0000433884 -0.0000090217 -0.0000896108 + 0.0000539712 0.0000119288 -0.0000445473 + -0.0000255650 -0.0000328122 -0.0000031972 + 0.0000462555 0.0000779680 0.0000891440 + 0.0000065364 0.0000133952 0.0000719355 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0453597269 -5.013e-07 Y 1.311e-04 Y 2.101e-04 Y 7.394e-04 Y 1.129e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0453597269 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 22/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 3.909538 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.553e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.399910e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0453597269 - - 1.311e-04 Y 2.101e-04 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.8032e-02, Expected Delta-E: 5.5565e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.35e-03 <<< + >>> Purifying P... IDMP = 5.92e-05 <<< + >>> Purifying P... IDMP = 6.30e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0071675470 -155.0441619014 25.9999976822 -14.9616321852 -155.0441619014 0.04 + 2 0.0020288420 -0.0006841416 25.9999969735 -14.9611845435 -155.0448460430 0.03 + 3 0.0004433020 -0.0000515072 25.9999966293 -14.9619140183 -155.0448975502 0.03 + 4 0.0003255534 -0.0000015370 25.9999960133 -14.9610584584 -155.0448990872 0.03 + 5 0.0000364090 -0.0000005839 25.9999963692 -14.9615072346 -155.0448996711 0.03 + 6 0.0000117841 +0.0000000035 25.9999962541 -14.9614742662 -155.0448996676 0.03 + 7 0.0000043916 -0.0000001008 25.9999961808 -14.9614728517 -155.0448997684 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0448997684 a.u. +CENTER OF MASS: {-0.103132, -0.607662, -0.082269} ANGS +DIPOLE MOMENT: {-0.533454, 1.627096, -0.971390} (|D| = 1.968658) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0012545049 0.0018437724 0.0047272861 + -0.0010265674 -0.0021699593 0.0057432624 + 0.0005104834 0.0016439207 -0.0043016718 + -0.0004646764 -0.0016052306 -0.0047253984 + 0.0002164696 0.0006626961 -0.0006475316 + -0.0001558250 -0.0005000505 0.0001299240 + 0.0003643362 0.0010908077 0.0001090727 + -0.0005362462 -0.0007959700 -0.0009252082 + -0.0001624839 -0.0001699849 -0.0001097369 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.487742e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0448997684 4.595e-04 N 9.334e-04 N 1.467e-03 N 1.833e-02 N 3.179e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8269 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5637e-01 4.1763e-01 3.4778e-01 ... 4.9886e-02 2.3002e-02 6.1826e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4279e-02, Expected Delta-E: 2.8121e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.30e-03 <<< + >>> Purifying P... IDMP = 3.46e-05 <<< + >>> Purifying P... IDMP = 2.73e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0066635700 -155.0440535870 25.9999181846 -14.9612814999 -155.0440535870 0.04 + 2 0.0017305235 -0.0005584263 25.9999182228 -14.9612805080 -155.0446120134 0.03 + 3 0.0002386185 -0.0000422002 25.9999181958 -14.9614564170 -155.0446542135 0.03 + 4 0.0001528372 -0.0000011632 25.9999181127 -14.9612094166 -155.0446553767 0.03 + 5 0.0000327439 -0.0000001668 25.9999182849 -14.9613956092 -155.0446555435 0.03 + 6 0.0000111237 +0.0000000157 25.9999181893 -14.9613487021 -155.0446555277 0.03 + 7 0.0000031818 +0.0000000322 25.9999182913 -14.9613627908 -155.0446554955 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0446554955 a.u. +CENTER OF MASS: {-0.101471, -0.606476, -0.078325} ANGS +DIPOLE MOMENT: {-0.551899, 1.611252, -0.990142} (|D| = 1.970053) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0015327957 0.0027301390 0.0054441394 + -0.0012700302 -0.0023581852 0.0054903396 + 0.0006194266 0.0011118109 -0.0041830836 + -0.0006254172 -0.0018586055 -0.0049043795 + 0.0002694537 0.0007104062 -0.0007851541 + -0.0003330537 -0.0006909282 0.0000209556 + 0.0004038983 0.0009839155 -0.0002284152 + -0.0004782661 -0.0006693054 -0.0009592676 + -0.0001188058 0.0000407592 0.0001048641 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.138672e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0446554955 2.443e-04 N 8.489e-04 N 1.087e-03 N 1.428e-02 N 2.231e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8686 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7110e-01 4.2886e-01 3.9009e-01 ... 4.9577e-02 2.3046e-02 2.7448e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.7346e-02, Expected Delta-E: 8.8477e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.05e-03 <<< + >>> Purifying P... IDMP = 1.03e-04 <<< + >>> Purifying P... IDMP = 2.15e-08 <<< + >>> Purifying P... IDMP = 3.55e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0083610443 -155.0436844160 25.9998115802 -14.9607447988 -155.0436844160 0.04 + 2 0.0019482408 -0.0008239870 25.9998115152 -14.9609739532 -155.0445084030 0.03 + 3 0.0003135433 -0.0000609063 25.9998117190 -14.9608963088 -155.0445693093 0.03 + 4 0.0001730927 -0.0000017038 25.9998116299 -14.9610146350 -155.0445710131 0.03 + 5 0.0000221857 -0.0000001645 25.9998116498 -14.9609644710 -155.0445711776 0.03 + 6 0.0000088759 +0.0000001693 25.9998116207 -14.9609549159 -155.0445710083 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0445710083 a.u. +CENTER OF MASS: {-0.098870, -0.604004, -0.075850} ANGS +DIPOLE MOMENT: {-0.570664, 1.579848, -1.016878} (|D| = 1.963573) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016506440 0.0037970862 0.0051735831 + -0.0012707690 -0.0018025618 0.0025961895 + 0.0005937467 -0.0001826067 -0.0025518259 + -0.0009382298 -0.0016315627 -0.0041229773 + 0.0001610538 0.0000754625 -0.0003245380 + -0.0004662847 -0.0006850520 -0.0002618022 + 0.0001551549 -0.0001163100 -0.0007033133 + 0.0000780715 0.0001995719 -0.0002499034 + 0.0000366106 0.0003459755 0.0004445824 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.105547e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0445710083 8.449e-05 N 1.003e-03 N 1.522e-03 N 1.735e-02 N 2.563e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9549 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7570e-01 4.4021e-01 3.9805e-01 ... 4.2304e-02 2.3056e-02 3.3290e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 7.3795e-03, Expected Delta-E: 8.3751e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.16e-03 <<< + >>> Purifying P... IDMP = 7.69e-06 <<< + >>> Purifying P... IDMP = 1.26e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0034857313 -155.0443515491 25.9997970049 -14.9609813937 -155.0443515491 0.04 + 2 0.0007312299 -0.0001334824 25.9997968735 -14.9608956807 -155.0444850315 0.03 + 3 0.0001988923 -0.0000099355 25.9997969031 -14.9610585905 -155.0444949670 0.03 + 4 0.0001153244 -0.0000002463 25.9997966729 -14.9608310419 -155.0444952133 0.03 + 5 0.0000188113 -0.0000000885 25.9997968043 -14.9609795039 -155.0444953018 0.03 + 6 0.0000043475 -0.0000001875 25.9997968527 -14.9609540418 -155.0444954893 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444954893 a.u. +CENTER OF MASS: {-0.097786, -0.603280, -0.074554} ANGS +DIPOLE MOMENT: {-0.578889, 1.568774, -1.025643} (|D| = 1.961659) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016388178 0.0037791850 0.0046326873 + -0.0011152199 -0.0016433825 0.0024339808 + 0.0004790979 -0.0000745837 -0.0024476794 + -0.0008874545 -0.0016838030 -0.0038454635 + 0.0000954951 -0.0000663483 -0.0002240192 + -0.0004741750 -0.0006395858 -0.0001541348 + 0.0001727325 -0.0001218286 -0.0006359280 + 0.0000477479 0.0002216493 -0.0001744758 + 0.0000429597 0.0002287027 0.0004150349 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.887395e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0444954893 7.552e-05 N 8.955e-04 N 1.435e-03 N 7.380e-03 N 1.137e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9017 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6213e-01 4.1701e-01 3.5758e-01 ... 2.3376e-02 1.2225e-02 3.5264e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5624e-02, Expected Delta-E: 7.8121e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.93e-03 <<< + >>> Purifying P... IDMP = 7.29e-05 <<< + >>> Purifying P... IDMP = 7.02e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0040696189 -155.0441938694 25.9997910673 -14.9614484819 -155.0441938694 0.04 + 2 0.0011199292 -0.0002513463 25.9997896945 -14.9609956239 -155.0444452156 0.03 + 3 0.0005695945 -0.0000182714 25.9997894317 -14.9616487303 -155.0444634871 0.03 + 4 0.0002048137 -0.0000009896 25.9997891191 -14.9610220245 -155.0444644767 0.03 + 5 0.0000307933 -0.0000002711 25.9997891400 -14.9612840951 -155.0444647477 0.03 + 6 0.0000057137 +0.0000000179 25.9997890909 -14.9612458141 -155.0444647298 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444647298 a.u. +CENTER OF MASS: {-0.095573, -0.603179, -0.075676} ANGS +DIPOLE MOMENT: {-0.587527, 1.554052, -1.030152} (|D| = 1.954860) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006400086 0.0010085799 0.0018397655 + -0.0001263414 -0.0007128944 0.0021582540 + 0.0000900754 0.0012830470 -0.0023448252 + -0.0003795680 -0.0013963545 -0.0022622733 + -0.0004023867 -0.0000423182 -0.0001989854 + 0.0002680758 0.0003970001 0.0004133947 + 0.0000294744 0.0000071130 0.0001062868 + -0.0001354938 -0.0000718500 0.0000636265 + 0.0000161571 -0.0004723236 0.0002247585 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.176627e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0444647298 3.076e-05 N 5.472e-04 N 7.723e-04 N 1.562e-02 N 2.825e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 3.9374 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6218e-01 4.1876e-01 3.6339e-01 ... 2.5611e-02 2.1709e-02 2.0191e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.0442e-03, Expected Delta-E: 1.8606e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.18e-03 <<< + >>> Purifying P... IDMP = 5.88e-06 <<< + >>> Purifying P... IDMP = 5.54e-11 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008172200 -155.0444338796 25.9997993439 -14.9611216508 -155.0444338796 0.04 + 2 0.0003054046 -0.0000141462 25.9997995586 -14.9612200695 -155.0444480259 0.03 + 3 0.0001105856 -0.0000009265 25.9997997462 -14.9611444456 -155.0444489524 0.03 + 4 0.0000365127 -0.0000000363 25.9997998060 -14.9612362575 -155.0444489887 0.03 + 5 0.0000137539 +0.0000000010 25.9997997471 -14.9611783418 -155.0444489877 0.03 + 6 0.0000015583 -0.0000002505 25.9997998571 -14.9611933458 -155.0444492382 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444492382 a.u. +CENTER OF MASS: {-0.095569, -0.602939, -0.075024} ANGS +DIPOLE MOMENT: {-0.588641, 1.559998, -1.026788} (|D| = 1.958159) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008775629 0.0017562819 0.0026046279 + -0.0004478616 -0.0011734197 0.0026040491 + 0.0002242121 0.0008977671 -0.0024909703 + -0.0005640502 -0.0013440314 -0.0028242943 + -0.0000333681 -0.0000368784 -0.0000995455 + 0.0000139598 0.0000430242 0.0002088701 + 0.0001031687 0.0001510956 -0.0000858576 + -0.0001397283 -0.0000808764 -0.0001314575 + -0.0000338906 -0.0002129635 0.0002145756 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.040337e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0444492382 1.549e-05 N 2.580e-04 Y 2.816e-04 Y 4.044e-03 N 6.415e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8326 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6193e-01 4.1644e-01 3.5805e-01 ... 3.1375e-02 2.2595e-02 1.9714e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3258e-03, Expected Delta-E: 1.4270e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.48e-03 <<< + >>> Purifying P... IDMP = 2.97e-06 <<< + >>> Purifying P... IDMP = 2.00e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011478743 -155.0444173696 25.9998066923 -14.9611205134 -155.0444173696 0.04 + 2 0.0002985024 -0.0000202490 25.9998065399 -14.9610883135 -155.0444376186 0.03 + 3 0.0000529575 -0.0000014610 25.9998064853 -14.9611524715 -155.0444390796 0.03 + 4 0.0000308893 -0.0000000394 25.9998065192 -14.9610912519 -155.0444391190 0.03 + 5 0.0000046226 -0.0000000242 25.9998065916 -14.9611218591 -155.0444391431 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444391431 a.u. +CENTER OF MASS: {-0.095219, -0.602808, -0.075571} ANGS +DIPOLE MOMENT: {-0.588650, 1.565945, -1.020848} (|D| = 1.959802) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009045876 0.0019580137 0.0028364181 + -0.0005322609 -0.0012980151 0.0028261998 + 0.0002865777 0.0007800968 -0.0025684594 + -0.0006190628 -0.0013247194 -0.0029998023 + 0.0000768462 -0.0000101679 -0.0000962638 + -0.0000459589 -0.0000523049 0.0001422037 + 0.0001148165 0.0002052911 -0.0001441861 + -0.0001218808 -0.0001096321 -0.0002119330 + -0.0000636662 -0.0001485646 0.0002158245 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.238012e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0444391431 1.010e-05 N 2.365e-04 Y 2.158e-04 Y 1.326e-03 N 2.354e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7074 (Okay) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6152e-01 4.1829e-01 3.6766e-01 ... 2.3340e-02 3.9435e-03 1.9025e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.2727e-03, Expected Delta-E: -2.0027e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.37e-02 <<< + >>> Purifying P... IDMP = 2.52e-04 <<< + >>> Purifying P... IDMP = 1.24e-07 <<< + >>> Purifying P... IDMP = 4.63e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0111284437 -155.0425971367 26.0000031324 -14.9609853028 -155.0425971367 0.04 + 2 0.0029789546 -0.0017337029 25.9999995887 -14.9603563537 -155.0443308396 0.03 + 3 0.0005647300 -0.0001279398 25.9999988214 -14.9613129483 -155.0444587794 0.03 + 4 0.0003610822 -0.0000034290 25.9999986122 -14.9602616994 -155.0444622083 0.03 + 5 0.0000599971 -0.0000007052 25.9999987993 -14.9608473616 -155.0444629135 0.03 + 6 0.0000288823 +0.0000000029 25.9999986318 -14.9607658071 -155.0444629106 0.03 + 7 0.0000085499 -0.0000001537 25.9999987331 -14.9607796811 -155.0444630643 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444630643 a.u. +CENTER OF MASS: {-0.093161, -0.602306, -0.082683} ANGS +DIPOLE MOMENT: {-0.579539, 1.611519, -0.970088} (|D| = 1.968230) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008507992 0.0024541218 0.0040049405 + -0.0010351769 -0.0017479387 0.0034950362 + 0.0006002119 0.0001326890 -0.0028500597 + -0.0007743195 -0.0010942718 -0.0037201639 + 0.0005902457 0.0001909054 -0.0002397801 + -0.0001929325 -0.0003582670 -0.0001947504 + 0.0001290672 0.0003755440 -0.0003374423 + 0.0000388385 -0.0000981676 -0.0003879045 + -0.0002067363 0.0001453825 0.0002301250 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.424233e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0444630643 -2.392e-05 N 5.304e-04 N 7.409e-04 N 7.273e-03 N 1.265e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1944 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6164e-01 4.2429e-01 3.7443e-01 ... 2.3357e-02 4.3448e-03 1.5747e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.9753e-03, Expected Delta-E: -5.1693e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.21e-03 <<< + >>> Purifying P... IDMP = 1.19e-05 <<< + >>> Purifying P... IDMP = 2.47e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0019184079 -155.0444262691 26.0000476327 -14.9608702314 -155.0444262691 0.04 + 2 0.0005209712 -0.0000460834 26.0000465451 -14.9607884933 -155.0444723525 0.03 + 3 0.0000888838 -0.0000035115 26.0000463131 -14.9609294997 -155.0444758640 0.03 + 4 0.0000785278 -0.0000000752 26.0000461179 -14.9607507522 -155.0444759392 0.03 + 5 0.0000131831 -0.0000000434 26.0000462357 -14.9608566635 -155.0444759826 0.03 + 6 0.0000047635 -0.0000000704 26.0000462648 -14.9608473535 -155.0444760530 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444760530 a.u. +CENTER OF MASS: {-0.092217, -0.601942, -0.084785} ANGS +DIPOLE MOMENT: {-0.577660, 1.615367, -0.962460} (|D| = 1.967087) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007693274 0.0021778649 0.0035654324 + -0.0009473489 -0.0016072002 0.0031280479 + 0.0006415233 0.0002552656 -0.0025964064 + -0.0007246398 -0.0010184285 -0.0034196964 + 0.0004459838 0.0001702061 -0.0001410277 + -0.0001083239 -0.0002710594 -0.0002133661 + 0.0000717106 0.0002768134 -0.0002165347 + 0.0000611156 -0.0001307511 -0.0002909051 + -0.0002093523 0.0001472957 0.0001844606 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.504383e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0444760530 -1.299e-05 N 4.153e-04 N 5.632e-04 N 2.975e-03 N 5.163e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.5126 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6170e-01 4.1714e-01 3.5728e-01 ... 2.1162e-02 4.3985e-03 8.5331e-05 +-=# Hessian smallest eigenvalue is 8.53309e-05, adding 1.46691e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.9246e-03, Expected Delta-E: -2.3576e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.06e-02 <<< + >>> Purifying P... IDMP = 1.35e-04 <<< + >>> Purifying P... IDMP = 2.80e-08 <<< + >>> Purifying P... IDMP = 7.99e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0064403807 -155.0439346337 26.0001873027 -14.9611535109 -155.0439346337 0.04 + 2 0.0017684497 -0.0005239384 26.0001828828 -14.9607127689 -155.0444585721 0.03 + 3 0.0003136538 -0.0000395705 26.0001820307 -14.9612879073 -155.0444981426 0.03 + 4 0.0002658787 -0.0000011378 26.0001817059 -14.9605922031 -155.0444992804 0.03 + 5 0.0000441770 -0.0000002971 26.0001818742 -14.9609783907 -155.0444995775 0.03 + 6 0.0000168745 +0.0000000131 26.0001817845 -14.9609563857 -155.0444995644 0.03 + 7 0.0000060854 -0.0000004189 26.0001817517 -14.9609534178 -155.0444999833 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444999833 a.u. +CENTER OF MASS: {-0.089950, -0.600667, -0.092198} ANGS +DIPOLE MOMENT: {-0.564566, 1.628005, -0.937555} (|D| = 1.961669) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007648709 0.0015241054 0.0023986670 + -0.0005922945 -0.0009858562 0.0020946586 + 0.0004504980 0.0004609238 -0.0020754673 + -0.0004653199 -0.0010082536 -0.0025745486 + -0.0000436976 -0.0000005165 -0.0000625734 + 0.0000541189 -0.0000239559 -0.0000344740 + -0.0000970899 0.0000527105 0.0000928881 + 0.0000552033 0.0000318948 0.0001191836 + -0.0001262937 -0.0000510533 0.0000416656 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.030336e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0444999833 -2.393e-05 N 1.350e-04 Y 1.762e-04 Y 7.925e-03 N 1.351e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0150 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6173e-01 4.1622e-01 3.5817e-01 ... 1.8286e-02 4.9847e-03 8.3943e-05 +-=# Hessian smallest eigenvalue is 8.39435e-05, adding 1.60565e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.8405e-03, Expected Delta-E: 1.0519e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.67e-03 <<< + >>> Purifying P... IDMP = 4.24e-06 <<< + >>> Purifying P... IDMP = 3.15e-11 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016508347 -155.0444670082 26.0001225331 -14.9611096021 -155.0444670082 0.04 + 2 0.0004101777 -0.0000304730 26.0001229479 -14.9611659493 -155.0444974812 0.03 + 3 0.0000706710 -0.0000022800 26.0001230791 -14.9610821663 -155.0444997611 0.03 + 4 0.0000372840 -0.0000000618 26.0001231487 -14.9611751053 -155.0444998229 0.03 + 5 0.0000064090 +0.0000000064 26.0001230615 -14.9611198886 -155.0444998166 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444998166 a.u. +CENTER OF MASS: {-0.090502, -0.600669, -0.091833} ANGS +DIPOLE MOMENT: {-0.562011, 1.622489, -0.944201} (|D| = 1.959551) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007153031 0.0014416785 0.0022483066 + -0.0005289191 -0.0009995772 0.0019464426 + 0.0004575783 0.0007994760 -0.0019060849 + -0.0004523386 -0.0010457418 -0.0024588048 + -0.0001283474 -0.0000138430 -0.0000322620 + 0.0000830487 0.0000324538 -0.0000018537 + -0.0000983877 -0.0000713263 0.0000909905 + 0.0000503673 -0.0000822294 0.0000601527 + -0.0000983055 -0.0000608872 0.0000531155 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0444998166 1.667e-07 Y 1.344e-04 Y 1.822e-04 Y 1.840e-03 N 3.967e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5850 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6162e-01 4.4867e-01 3.5734e-01 ... 9.5265e-03 8.1357e-03 8.6397e-05 +-=# Hessian smallest eigenvalue is 8.63967e-05, adding 1.36033e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.8312e-03, Expected Delta-E: -1.1259e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.07e-03 <<< + >>> Purifying P... IDMP = 4.96e-06 <<< + >>> Purifying P... IDMP = 3.36e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008484987 -155.0444848482 26.0001031445 -14.9611945528 -155.0444848482 0.04 + 2 0.0002270673 -0.0000165758 26.0001031981 -14.9612693466 -155.0445014240 0.03 + 3 0.0001159946 -0.0000010585 26.0001030125 -14.9611505697 -155.0445024824 0.03 + 4 0.0000452312 -0.0000000698 26.0001032150 -14.9612770048 -155.0445025522 0.03 + 5 0.0000056024 -0.0000000145 26.0001032325 -14.9612156817 -155.0445025667 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0445025667 a.u. +CENTER OF MASS: {-0.090987, -0.600538, -0.093309} ANGS +DIPOLE MOMENT: {-0.554140, 1.624910, -0.941642} (|D| = 1.958084) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006470490 0.0014503453 0.0023075104 + -0.0005332999 -0.0011076711 0.0019338710 + 0.0004269812 0.0009070979 -0.0018932390 + -0.0004665386 -0.0010209010 -0.0024738390 + -0.0000722411 0.0000031538 -0.0000191659 + 0.0000632022 0.0000216130 0.0000025811 + -0.0000481137 -0.0001185368 0.0000621756 + 0.0000196050 -0.0001152771 0.0000107996 + -0.0000366448 -0.0000198214 0.0000693122 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0445025667 -2.750e-06 N 1.332e-04 Y 2.786e-04 Y 1.831e-03 N 4.292e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.4426 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6301e-01 4.5164e-01 3.5683e-01 ... 8.4295e-03 5.4146e-03 8.2785e-05 +-=# Hessian smallest eigenvalue is 8.27854e-05, adding 1.72146e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2066e-03, Expected Delta-E: -1.2602e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.61e-03 <<< + >>> Purifying P... IDMP = 7.79e-06 <<< + >>> Purifying P... IDMP = 7.92e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011681352 -155.0444771962 26.0000728179 -14.9611166305 -155.0444771962 0.04 + 2 0.0002910345 -0.0000248769 26.0000729113 -14.9611904633 -155.0445020731 0.03 + 3 0.0001430359 -0.0000017081 26.0000729863 -14.9610598702 -155.0445037811 0.03 + 4 0.0000516393 -0.0000000194 26.0000730424 -14.9612037899 -155.0445038006 0.03 + 5 0.0000096799 -0.0000000355 26.0000730615 -14.9611297034 -155.0445038361 0.03 + 6 0.0000038239 +0.0000001701 26.0000731226 -14.9611483299 -155.0445036660 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0445036660 a.u. +CENTER OF MASS: {-0.091721, -0.600619, -0.095157} ANGS +DIPOLE MOMENT: {-0.544345, 1.629279, -0.938271} (|D| = 1.957349) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006655263 0.0014640995 0.0024452488 + -0.0005094746 -0.0011769482 0.0020617774 + 0.0002920903 0.0007154827 -0.0019995704 + -0.0004634889 -0.0009989867 -0.0025032049 + 0.0000143298 0.0000003900 -0.0000091572 + 0.0000348804 0.0000119775 0.0000023058 + -0.0000273103 -0.0000047184 0.0000108555 + -0.0000137056 0.0000141649 -0.0000171494 + 0.0000071572 -0.0000254607 0.0000088891 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0445036660 -1.099e-06 N 3.537e-05 Y 6.713e-05 Y 2.207e-03 N 5.072e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8723 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6292e-01 4.4627e-01 3.5684e-01 ... 8.3327e-03 5.5446e-03 8.2285e-05 +-=# Hessian smallest eigenvalue is 8.22846e-05, adding 1.77154e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2606e-04, Expected Delta-E: 4.4547e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.47e-04 <<< + >>> Purifying P... IDMP = 8.82e-08 <<< + >>> Purifying P... IDMP = 1.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0001931149 -155.0445027357 26.0000796885 -14.9611190910 -155.0445027357 0.04 + 2 0.0000512638 -0.0000005210 26.0000797486 -14.9611066811 -155.0445032567 0.03 + 3 0.0000094604 -0.0000000272 26.0000797463 -14.9611267511 -155.0445032839 0.03 + 4 0.0000053857 -0.0000000624 26.0000796800 -14.9611067396 -155.0445033463 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0445033463 a.u. +CENTER OF MASS: {-0.091636, -0.600591, -0.095323} ANGS +DIPOLE MOMENT: {-0.544418, 1.630298, -0.937149} (|D| = 1.957680) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006557216 0.0014695174 0.0024315183 + -0.0005233120 -0.0011432276 0.0020554344 + 0.0003084581 0.0006658033 -0.0019877699 + -0.0004615850 -0.0009986342 -0.0025033268 + 0.0000064600 0.0000019131 -0.0000078023 + 0.0000236068 0.0000070959 0.0000085133 + -0.0000084654 -0.0000060621 0.0000061094 + -0.0000043331 0.0000005220 -0.0000025690 + 0.0000034487 0.0000030779 -0.0000001079 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0445033463 3.197e-07 Y 1.235e-05 Y 2.299e-05 Y 1.261e-04 Y 2.583e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0445033463 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 23/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 4.049164 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.545e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397642e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0445033463 - - 1.235e-05 Y 2.299e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7990e-02, Expected Delta-E: 4.5352e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.78e-03 <<< + >>> Purifying P... IDMP = 7.00e-05 <<< + >>> Purifying P... IDMP = 9.62e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0079513507 -155.0431446358 26.0000434234 -14.9615225531 -155.0431446358 0.04 + 2 0.0020830830 -0.0009130723 26.0000446481 -14.9610035711 -155.0440577081 0.03 + 3 0.0005182267 -0.0000683403 26.0000451459 -14.9618274497 -155.0441260484 0.03 + 4 0.0003602656 -0.0000020235 26.0000447253 -14.9608553428 -155.0441280719 0.03 + 5 0.0000341766 -0.0000007343 26.0000449821 -14.9613599666 -155.0441288062 0.03 + 6 0.0000141858 +0.0000000252 26.0000448068 -14.9613253376 -155.0441287811 0.03 + 7 0.0000052189 +0.0000001156 26.0000448440 -14.9613273204 -155.0441286655 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0441286655 a.u. +CENTER OF MASS: {-0.090236, -0.599990, -0.087942} ANGS +DIPOLE MOMENT: {-0.571239, 1.617006, -0.957051} (|D| = 1.963917) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0013631559 0.0027444097 0.0033032633 + -0.0008136620 -0.0020902340 0.0050215033 + 0.0004449393 0.0015515667 -0.0034382357 + -0.0004813675 -0.0017126860 -0.0036544256 + 0.0002911670 0.0002460250 -0.0002484430 + -0.0004274441 -0.0007205694 0.0001477888 + 0.0003466178 0.0010522889 0.0000794655 + -0.0005576611 -0.0009045341 -0.0010922246 + -0.0001657497 -0.0001662613 -0.0001186874 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.470065e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0441286655 3.750e-04 N 9.480e-04 N 1.239e-03 N 1.806e-02 N 3.189e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8269 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5670e-01 4.1680e-01 3.4760e-01 ... 4.9765e-02 2.3001e-02 8.9163e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.3874e-02, Expected Delta-E: 2.5366e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9270 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.47e-03 <<< + >>> Purifying P... IDMP = 3.89e-05 <<< + >>> Purifying P... IDMP = 3.38e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0066951251 -155.0432851038 26.0000092421 -14.9609200322 -155.0432851038 0.04 + 2 0.0017944385 -0.0005752527 26.0000097866 -14.9608972254 -155.0438603565 0.03 + 3 0.0002538016 -0.0000432705 26.0000097568 -14.9609619076 -155.0439036270 0.03 + 4 0.0000904364 -0.0000012028 26.0000096305 -14.9608867976 -155.0439048299 0.03 + 5 0.0000167816 -0.0000001270 26.0000097118 -14.9609413337 -155.0439049568 0.03 + 6 0.0000071621 +0.0000002290 26.0000096461 -14.9609249916 -155.0439047278 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439047278 a.u. +CENTER OF MASS: {-0.088908, -0.599648, -0.084124} ANGS +DIPOLE MOMENT: {-0.592284, 1.598779, -0.977298} (|D| = 1.965199) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0017498393 0.0040356392 0.0044780116 + -0.0010715859 -0.0023520908 0.0046726495 + 0.0005775370 0.0008673632 -0.0034301155 + -0.0008525549 -0.0021475517 -0.0041771781 + 0.0003321968 0.0003123967 -0.0006633612 + -0.0006477804 -0.0010506087 0.0001611033 + 0.0004325446 0.0009399251 -0.0004067797 + -0.0004700676 -0.0005541592 -0.0010025878 + -0.0000501209 -0.0000509138 0.0003682579 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.131252e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0439047278 2.239e-04 N 8.568e-04 N 1.067e-03 N 1.387e-02 N 2.230e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8828 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5954e-01 4.1975e-01 3.5082e-01 ... 4.9279e-02 2.3006e-02 2.6423e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.4597e-02, Expected Delta-E: 1.0977e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.92e-03 <<< + >>> Purifying P... IDMP = 4.16e-05 <<< + >>> Purifying P... IDMP = 3.99e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0065319819 -155.0433157964 26.0000049015 -14.9605216015 -155.0433157964 0.04 + 2 0.0017451021 -0.0004732039 26.0000047555 -14.9606184841 -155.0437890003 0.03 + 3 0.0002465979 -0.0000355658 26.0000043259 -14.9604217565 -155.0438245661 0.03 + 4 0.0001894151 -0.0000010256 26.0000042255 -14.9607248730 -155.0438255917 0.03 + 5 0.0000410328 -0.0000001386 26.0000041575 -14.9605054002 -155.0438257303 0.03 + 6 0.0000098874 -0.0000000122 26.0000041955 -14.9605589875 -155.0438257425 0.03 + 7 0.0000026161 +0.0000003284 26.0000041369 -14.9605506185 -155.0438254141 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438254141 a.u. +CENTER OF MASS: {-0.088535, -0.599683, -0.083230} ANGS +DIPOLE MOMENT: {-0.605950, 1.578867, -0.993413} (|D| = 1.961343) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0019281697 0.0042020054 0.0050084312 + -0.0010812112 -0.0018895583 0.0030663970 + 0.0004765999 0.0002439791 -0.0027040630 + -0.0010970377 -0.0022181491 -0.0038595006 + -0.0000236124 0.0002270113 -0.0011146250 + -0.0005061854 -0.0010086103 0.0000511812 + 0.0003756031 0.0004658163 -0.0006870610 + -0.0001443003 0.0001073721 -0.0004696726 + 0.0000719706 -0.0001298655 0.0007089112 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.118681e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0438254141 7.931e-05 N 1.030e-03 N 1.560e-03 N 1.460e-02 N 2.249e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7225 (Okay) +-=# Keeping trust radius at 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7110e-01 4.3513e-01 3.7169e-01 ... 4.4161e-02 2.3029e-02 4.7428e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.8781e-02, Expected Delta-E: 1.1841e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9271 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.83e-03 <<< + >>> Purifying P... IDMP = 5.70e-05 <<< + >>> Purifying P... IDMP = 6.89e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0078196925 -155.0431899608 26.0000052998 -14.9604831911 -155.0431899608 0.04 + 2 0.0020858344 -0.0005992242 26.0000055287 -14.9606693997 -155.0437891850 0.03 + 3 0.0002908887 -0.0000454539 26.0000053350 -14.9603923793 -155.0438346389 0.03 + 4 0.0002026544 -0.0000013811 26.0000050799 -14.9607855644 -155.0438360200 0.03 + 5 0.0000596371 -0.0000001416 26.0000050263 -14.9605015822 -155.0438361616 0.03 + 6 0.0000081625 -0.0000000078 26.0000049755 -14.9605777987 -155.0438361693 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438361693 a.u. +CENTER OF MASS: {-0.089868, -0.600827, -0.084621} ANGS +DIPOLE MOMENT: {-0.609892, 1.560722, -1.005363} (|D| = 1.954118) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0013080202 0.0025977288 0.0039526516 + -0.0008864688 -0.0009944928 0.0006672343 + 0.0004390274 -0.0000030264 -0.0013243736 + -0.0009200104 -0.0015797178 -0.0024609109 + -0.0003474250 0.0000838248 -0.0010638579 + -0.0000278296 -0.0004237045 -0.0001345139 + 0.0001587049 -0.0001058534 -0.0005360879 + 0.0001886156 0.0005516175 0.0001477975 + 0.0000873617 -0.0001263747 0.0007520613 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.911524e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0438361693 -1.076e-05 N 1.106e-03 N 2.107e-03 N 1.878e-02 N 3.031e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -0.9083 (Poor) +-=# Decreasing trust radius 2.0000e-01 -> 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7180e-01 4.3528e-01 3.8159e-01 ... 3.4615e-02 2.2951e-02 2.7496e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.1268e-02, Expected Delta-E: 1.1755e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.12e-03 <<< + >>> Purifying P... IDMP = 1.58e-05 <<< + >>> Purifying P... IDMP = 5.13e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0042893818 -155.0436362191 26.0000047365 -14.9605278323 -155.0436362191 0.04 + 2 0.0011951656 -0.0001840498 26.0000050850 -14.9605752965 -155.0438202690 0.03 + 3 0.0001686932 -0.0000141464 26.0000049757 -14.9604588558 -155.0438344154 0.03 + 4 0.0001051960 -0.0000003999 26.0000047144 -14.9606435258 -155.0438348152 0.03 + 5 0.0000352134 -0.0000000359 26.0000046696 -14.9604983926 -155.0438348511 0.03 + 6 0.0000036547 -0.0000000207 26.0000046966 -14.9605418390 -155.0438348718 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438348718 a.u. +CENTER OF MASS: {-0.091919, -0.602003, -0.086133} ANGS +DIPOLE MOMENT: {-0.603254, 1.555830, -1.007722} (|D| = 1.949366) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006749997 0.0012404409 0.0025790759 + -0.0005033210 -0.0004706849 -0.0000478031 + 0.0003326168 0.0000059582 -0.0007899933 + -0.0006232436 -0.0009805581 -0.0014707204 + -0.0003922032 0.0000210242 -0.0007062214 + 0.0002057894 0.0000049490 -0.0001501354 + 0.0000394979 -0.0001726764 -0.0003199076 + 0.0002463936 0.0005872820 0.0003324038 + 0.0000194717 -0.0002357313 0.0005732977 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.170362e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0438348718 1.298e-06 N 8.229e-04 N 1.548e-03 N 1.127e-02 N 1.918e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.1104 (Poor) +-=# Decreasing trust radius 1.0000e-01 -> 5.0000e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6295e-01 4.2767e-01 3.6567e-01 ... 2.4252e-02 1.9184e-02 2.0861e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.0000e-02 +-=# Cartesian Step Size: 6.6365e-03, Expected Delta-E: -1.7884e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.17e-03 <<< + >>> Purifying P... IDMP = 1.28e-05 <<< + >>> Purifying P... IDMP = 3.44e-10 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017756059 -155.0437708703 26.0000019455 -14.9607019149 -155.0437708703 0.04 + 2 0.0004529404 -0.0000706873 26.0000019514 -14.9607650490 -155.0438415575 0.03 + 3 0.0001282147 -0.0000050223 26.0000018081 -14.9606241007 -155.0438465799 0.03 + 4 0.0000904954 -0.0000001180 26.0000016821 -14.9608244939 -155.0438466979 0.03 + 5 0.0000158320 -0.0000000497 26.0000016211 -14.9607010628 -155.0438467476 0.03 + 6 0.0000031913 -0.0000001140 26.0000016803 -14.9607207160 -155.0438468615 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438468615 a.u. +CENTER OF MASS: {-0.095033, -0.603239, -0.088295} ANGS +DIPOLE MOMENT: {-0.584790, 1.563239, -1.001186} (|D| = 1.946296) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002389676 0.0004101081 0.0009006770 + -0.0001788737 -0.0002959848 0.0001807559 + 0.0002743898 0.0002843624 -0.0006643290 + -0.0002613035 -0.0005096165 -0.0008011870 + -0.0002291685 -0.0000347883 -0.0000456645 + 0.0001342860 0.0001576802 -0.0000206623 + -0.0000093998 -0.0000653945 -0.0000883043 + 0.0001233436 0.0002929383 0.0002022802 + -0.0000922377 -0.0002393082 0.0003364332 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.144834e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0438468615 -1.199e-05 N 3.270e-04 N 5.903e-04 N 6.637e-03 N 1.276e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 6.7042 (Good) +-=# Increasing trust radius 5.0000e-02 -> 7.0711e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6206e-01 4.2589e-01 3.5627e-01 ... 2.3949e-02 1.2798e-02 1.4891e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.0711e-02 +-=# Cartesian Step Size: 3.2765e-03, Expected Delta-E: -8.6841e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9271 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.02e-03 <<< + >>> Purifying P... IDMP = 2.96e-05 <<< + >>> Purifying P... IDMP = 1.38e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0035967972 -155.0436894844 25.9999757108 -14.9608971256 -155.0436894844 0.04 + 2 0.0008639986 -0.0001620111 25.9999754838 -14.9609149024 -155.0438514954 0.03 + 3 0.0002897713 -0.0000109065 25.9999753350 -14.9608011449 -155.0438624019 0.03 + 4 0.0001352295 -0.0000002732 25.9999753433 -14.9609981767 -155.0438626751 0.03 + 5 0.0000290361 -0.0000000987 25.9999752738 -14.9608504760 -155.0438627738 0.03 + 6 0.0000087271 +0.0000002402 25.9999751760 -14.9608914501 -155.0438625336 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438625336 a.u. +CENTER OF MASS: {-0.098887, -0.604518, -0.091084} ANGS +DIPOLE MOMENT: {-0.555995, 1.581733, -0.987683} (|D| = 1.945901) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002169956 0.0004567017 -0.0002657940 + -0.0000407935 -0.0004548851 0.0011334064 + 0.0002317582 0.0005652973 -0.0009639591 + -0.0000525079 -0.0003899699 -0.0005960094 + 0.0000012487 -0.0000920566 0.0004557725 + -0.0000988251 0.0000606780 0.0001679390 + 0.0000131647 0.0001694245 0.0000672114 + -0.0000837190 -0.0000967226 -0.0001218528 + -0.0001873195 -0.0002184659 0.0001232833 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.322913e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0438625336 -1.567e-05 N 5.138e-04 N 1.151e-03 N 3.276e-03 N 5.464e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.8047 (Good) +-=# Increasing trust radius 7.0711e-02 -> 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6496e-01 4.2980e-01 3.6424e-01 ... 2.4109e-02 8.9862e-03 1.2486e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 2.5027e-03, Expected Delta-E: -6.1024e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.86e-03 <<< + >>> Purifying P... IDMP = 2.82e-05 <<< + >>> Purifying P... IDMP = 1.12e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038629777 -155.0436716807 25.9999395583 -14.9609768038 -155.0436716807 0.04 + 2 0.0009117417 -0.0001894923 25.9999389922 -14.9609926394 -155.0438611730 0.03 + 3 0.0003227833 -0.0000129792 25.9999386050 -14.9608825201 -155.0438741522 0.03 + 4 0.0001374111 -0.0000003568 25.9999387492 -14.9610824988 -155.0438745090 0.03 + 5 0.0000339165 -0.0000001321 25.9999386524 -14.9609244121 -155.0438746411 0.03 + 6 0.0000095184 +0.0000000256 25.9999385414 -14.9609735061 -155.0438746155 0.03 + 7 0.0000031398 +0.0000000346 25.9999385522 -14.9609615403 -155.0438745809 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438745809 a.u. +CENTER OF MASS: {-0.102084, -0.605560, -0.093668} ANGS +DIPOLE MOMENT: {-0.528666, 1.600506, -0.975042} (|D| = 1.947258) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003861118 0.0008521377 -0.0002519182 + -0.0001195514 -0.0006805354 0.0017568911 + 0.0002302163 0.0006353147 -0.0012022845 + -0.0000798485 -0.0005109203 -0.0007652641 + 0.0001081581 -0.0000775342 0.0004716592 + -0.0001982462 -0.0000614230 0.0002164029 + 0.0000564322 0.0002821580 0.0000765138 + -0.0001823290 -0.0003154346 -0.0003418064 + -0.0002009410 -0.0001237619 0.0000398055 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.592888e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0438745809 -1.205e-05 N 6.426e-04 N 1.429e-03 N 2.503e-03 N 4.409e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.9742 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6401e-01 4.2918e-01 3.6282e-01 ... 2.4176e-02 5.9288e-03 1.1740e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 2.7269e-03, Expected Delta-E: -7.3601e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.79e-03 <<< + >>> Purifying P... IDMP = 4.02e-05 <<< + >>> Purifying P... IDMP = 2.60e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0044352040 -155.0436047855 25.9999150120 -14.9609556357 -155.0436047855 0.04 + 2 0.0010454043 -0.0002615794 25.9999134650 -14.9609694691 -155.0438663649 0.03 + 3 0.0003821744 -0.0000182020 25.9999126434 -14.9608386599 -155.0438845669 0.03 + 4 0.0001625882 -0.0000005176 25.9999128868 -14.9610778054 -155.0438850845 0.03 + 5 0.0000391774 -0.0000001662 25.9999126008 -14.9608876771 -155.0438852506 0.03 + 6 0.0000117070 +0.0000000030 25.9999126064 -14.9609479079 -155.0438852476 0.03 + 7 0.0000036726 -0.0000001568 25.9999126164 -14.9609332347 -155.0438854044 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438854044 a.u. +CENTER OF MASS: {-0.105035, -0.606437, -0.096908} ANGS +DIPOLE MOMENT: {-0.499176, 1.620311, -0.960932} (|D| = 1.948839) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006087301 0.0011929281 0.0005107579 + -0.0002671188 -0.0008415783 0.0019735590 + 0.0001553048 0.0005216053 -0.0013436087 + -0.0002341541 -0.0006693369 -0.0011203148 + 0.0001564702 0.0000144729 0.0001980031 + -0.0001810446 -0.0001372194 0.0001564670 + 0.0000961278 0.0003086814 0.0000201016 + -0.0001863333 -0.0003456497 -0.0004045320 + -0.0001479816 -0.0000439052 0.0000095651 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.541912e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0438854044 -1.082e-05 N 4.770e-04 N 9.209e-04 N 2.727e-03 N 4.096e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4706 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6129e-01 4.2386e-01 3.5481e-01 ... 2.4153e-02 5.2064e-03 1.1441e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.4898e-03, Expected Delta-E: -4.5155e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.87e-03 <<< + >>> Purifying P... IDMP = 1.82e-05 <<< + >>> Purifying P... IDMP = 5.45e-10 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026069993 -155.0437848760 25.9999247685 -14.9608735690 -155.0437848760 0.04 + 2 0.0006238942 -0.0001004583 25.9999231878 -14.9608948227 -155.0438853343 0.03 + 3 0.0002361534 -0.0000070813 25.9999222558 -14.9607966364 -155.0438924155 0.03 + 4 0.0001056993 -0.0000002367 25.9999224923 -14.9609635458 -155.0438926522 0.03 + 5 0.0000214738 -0.0000000737 25.9999222945 -14.9608387298 -155.0438927259 0.03 + 6 0.0000080323 -0.0000000238 25.9999223175 -14.9608757720 -155.0438927496 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438927496 a.u. +CENTER OF MASS: {-0.106053, -0.606580, -0.099410} ANGS +DIPOLE MOMENT: {-0.483712, 1.630475, -0.951896} (|D| = 1.948983) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006631878 0.0012054875 0.0012347146 + -0.0003508389 -0.0008050375 0.0016220166 + 0.0000769075 0.0003524961 -0.0012212312 + -0.0003701347 -0.0007038868 -0.0013144607 + 0.0001451887 0.0000957896 -0.0000773127 + -0.0000861171 -0.0001068855 0.0000553772 + 0.0001028595 0.0001894109 -0.0000479221 + -0.0001064584 -0.0002250291 -0.0002805302 + -0.0000745939 -0.0000023389 0.0000293542 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0438927496 -7.345e-06 N 2.190e-04 Y 2.799e-04 Y 1.490e-03 N 2.778e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.6267 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6068e-01 4.2310e-01 3.5298e-01 ... 2.3860e-02 5.1136e-03 1.1098e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.9070e-03, Expected Delta-E: -5.6077e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.00e-03 <<< + >>> Purifying P... IDMP = 1.89e-05 <<< + >>> Purifying P... IDMP = 5.17e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022994808 -155.0438091344 25.9999660031 -14.9607955247 -155.0438091344 0.04 + 2 0.0006410531 -0.0000850606 25.9999638407 -14.9607543852 -155.0438941950 0.03 + 3 0.0001412641 -0.0000063427 25.9999630131 -14.9607651916 -155.0439005377 0.03 + 4 0.0000842299 -0.0000001665 25.9999630740 -14.9608029581 -155.0439007042 0.03 + 5 0.0000178607 -0.0000000252 25.9999628998 -14.9607461089 -155.0439007295 0.03 + 6 0.0000077175 -0.0000002344 25.9999628714 -14.9607796952 -155.0439009638 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439009638 a.u. +CENTER OF MASS: {-0.105497, -0.606047, -0.102113} ANGS +DIPOLE MOMENT: {-0.476778, 1.636384, -0.942890} (|D| = 1.947848) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006199925 0.0010357615 0.0017726202 + -0.0003583659 -0.0006204071 0.0009624282 + -0.0000155497 0.0001616108 -0.0009508723 + -0.0004640429 -0.0006502028 -0.0013531770 + 0.0000835927 0.0001255962 -0.0002922611 + 0.0000412446 -0.0000224453 -0.0000520939 + 0.0000777760 -0.0000062884 -0.0001043165 + 0.0000152982 -0.0000044284 -0.0000387957 + 0.0000000563 -0.0000191945 0.0000564653 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0439009638 -8.214e-06 N 2.611e-04 Y 5.758e-04 N 1.907e-03 N 3.094e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4648 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6207e-01 4.2722e-01 3.5697e-01 ... 1.6600e-02 4.6075e-03 1.1111e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.7531e-03, Expected Delta-E: -4.3242e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.62e-03 <<< + >>> Purifying P... IDMP = 1.57e-05 <<< + >>> Purifying P... IDMP = 4.46e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0020647875 -155.0438340478 26.0000220842 -14.9607705904 -155.0438340478 0.04 + 2 0.0005406660 -0.0000681479 26.0000202000 -14.9606893134 -155.0439021957 0.03 + 3 0.0000923790 -0.0000052567 26.0000196923 -14.9608178072 -155.0439074524 0.03 + 4 0.0000566693 -0.0000001112 26.0000195342 -14.9606556407 -155.0439075636 0.03 + 5 0.0000130042 -0.0000000296 26.0000195996 -14.9607599568 -155.0439075932 0.03 + 6 0.0000056380 -0.0000001418 26.0000195401 -14.9607465245 -155.0439077350 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439077350 a.u. +CENTER OF MASS: {-0.103667, -0.605089, -0.104366} ANGS +DIPOLE MOMENT: {-0.478920, 1.639267, -0.933966} (|D| = 1.946498) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005215574 0.0008295693 0.0017371444 + -0.0003014176 -0.0004474966 0.0005138044 + -0.0000523797 0.0000835062 -0.0007454671 + -0.0004551184 -0.0005611879 -0.0012173629 + 0.0000138444 0.0000871090 -0.0002962891 + 0.0001068385 0.0000518887 -0.0000848217 + 0.0000416444 -0.0001408276 -0.0001157251 + 0.0000804293 0.0001330418 0.0001354831 + 0.0000446093 -0.0000356063 0.0000732291 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0439077350 -6.771e-06 N 3.565e-04 N 7.834e-04 N 1.753e-03 N 2.760e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5659 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6263e-01 4.2720e-01 3.5821e-01 ... 1.0893e-02 3.9436e-03 1.1177e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2071e-03, Expected Delta-E: -3.8872e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.90e-03 <<< + >>> Purifying P... IDMP = 1.93e-05 <<< + >>> Purifying P... IDMP = 8.78e-10 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0021726282 -155.0438263598 26.0000930735 -14.9608068385 -155.0438263598 0.04 + 2 0.0005554897 -0.0000805924 26.0000914075 -14.9606954274 -155.0439069521 0.03 + 3 0.0001205474 -0.0000061819 26.0000911202 -14.9609205602 -155.0439131340 0.03 + 4 0.0001154595 -0.0000000784 26.0000907357 -14.9606419921 -155.0439132124 0.03 + 5 0.0000112955 -0.0000000828 26.0000908661 -14.9607917709 -155.0439132952 0.03 + 6 0.0000032961 +0.0000001343 26.0000908888 -14.9607889909 -155.0439131610 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439131610 a.u. +CENTER OF MASS: {-0.100845, -0.603822, -0.106159} ANGS +DIPOLE MOMENT: {-0.487949, 1.641393, -0.924145} (|D| = 1.945844) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004183754 0.0006785592 0.0013303909 + -0.0002310233 -0.0003617923 0.0004269579 + -0.0000253041 0.0001093935 -0.0006879447 + -0.0003747307 -0.0004939372 -0.0010266251 + -0.0000359497 0.0000164045 -0.0001515488 + 0.0001042696 0.0000889359 -0.0000529530 + 0.0000058267 -0.0001618205 -0.0000766082 + 0.0000824147 0.0001632916 0.0001843999 + 0.0000561172 -0.0000390283 0.0000539323 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0439131610 -5.426e-06 N 2.662e-04 Y 5.265e-04 N 1.207e-03 N 2.070e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3959 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6086e-01 4.2268e-01 3.5351e-01 ... 9.0522e-03 3.7195e-03 1.1093e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.0882e-03, Expected Delta-E: -1.9502e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.54e-03 <<< + >>> Purifying P... IDMP = 9.99e-06 <<< + >>> Purifying P... IDMP = 2.19e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013432546 -155.0438773765 26.0001431611 -14.9608904527 -155.0438773765 0.04 + 2 0.0003808955 -0.0000354081 26.0001423954 -14.9607939228 -155.0439127845 0.03 + 3 0.0001084418 -0.0000026288 26.0001423033 -14.9610089195 -155.0439154134 0.03 + 4 0.0000809858 -0.0000000885 26.0001421410 -14.9607821042 -155.0439155018 0.03 + 5 0.0000049199 -0.0000000044 26.0001420969 -14.9608824942 -155.0439155062 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439155062 a.u. +CENTER OF MASS: {-0.098578, -0.602911, -0.106626} ANGS +DIPOLE MOMENT: {-0.498214, 1.642197, -0.918134} (|D| = 1.946278) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003754275 0.0006849060 0.0009765974 + -0.0002159166 -0.0004226704 0.0006792031 + 0.0000566865 0.0002279212 -0.0007779935 + -0.0003014048 -0.0005068930 -0.0009576636 + -0.0000325970 -0.0000195377 -0.0000063572 + 0.0000522040 0.0000653446 -0.0000015265 + -0.0000061019 -0.0000868957 -0.0000236635 + 0.0000354616 0.0000784056 0.0000974988 + 0.0000362449 -0.0000205791 0.0000139053 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0439155062 -2.345e-06 N 9.305e-05 Y 1.223e-04 Y 1.088e-03 Y 2.308e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2025 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5965e-01 4.1981e-01 3.5193e-01 ... 8.6597e-03 3.9308e-03 1.1072e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2133e-03, Expected Delta-E: -4.9272e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.95e-04 <<< + >>> Purifying P... IDMP = 1.47e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005409333 -155.0439103363 26.0001610533 -14.9609416080 -155.0439103363 0.04 + 2 0.0001451720 -0.0000050472 26.0001609231 -14.9608926967 -155.0439153835 0.03 + 3 0.0000607693 -0.0000003532 26.0001609323 -14.9609992084 -155.0439157367 0.03 + 4 0.0000275936 -0.0000000406 26.0001609407 -14.9608996526 -155.0439157773 0.03 + 5 0.0000027498 -0.0000001383 26.0001608750 -14.9609365854 -155.0439159156 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439159156 a.u. +CENTER OF MASS: {-0.097673, -0.602610, -0.106332} ANGS +DIPOLE MOMENT: {-0.503703, 1.642345, -0.916490} (|D| = 1.947041) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004034233 0.0007683780 0.0009283700 + -0.0002440069 -0.0005272272 0.0009288110 + 0.0001122638 0.0003091183 -0.0008878601 + -0.0002844090 -0.0005545398 -0.0010139429 + -0.0000111388 -0.0000152196 0.0000312023 + 0.0000146236 0.0000241563 0.0000154175 + -0.0000021973 -0.0000092574 0.0000006969 + -0.0000006520 0.0000110305 0.0000052760 + 0.0000120908 -0.0000064342 -0.0000079708 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0439159156 -4.094e-07 Y 2.951e-05 Y 5.414e-05 Y 1.213e-03 N 2.110e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8310 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6036e-01 4.2023e-01 3.5248e-01 ... 8.7336e-03 3.8070e-03 1.1516e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 16 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.1528e-04, Expected Delta-E: -2.0223e-08 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.72e-04 <<< + >>> Purifying P... IDMP = 2.37e-07 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003564394 -155.0439148573 26.0001682312 -14.9609475124 -155.0439148573 0.04 + 2 0.0000941306 -0.0000015697 26.0001682408 -14.9609314541 -155.0439164270 0.03 + 3 0.0000172099 -0.0000001188 26.0001682302 -14.9609627638 -155.0439165458 0.03 + 4 0.0000159109 +0.0000000082 26.0001681506 -14.9609245903 -155.0439165376 0.03 + 5 0.0000019025 +0.0000001745 26.0001683054 -14.9609453088 -155.0439163631 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439163631 a.u. +CENTER OF MASS: {-0.097414, -0.602517, -0.106306} ANGS +DIPOLE MOMENT: {-0.504923, 1.643047, -0.915359} (|D| = 1.947417) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004203692 0.0008213500 0.0010012164 + -0.0002622586 -0.0005737515 0.0010007232 + 0.0001297670 0.0003145250 -0.0009357857 + -0.0002967717 -0.0005804457 -0.0010718544 + 0.0000006654 -0.0000009165 0.0000142119 + 0.0000059645 0.0000071335 0.0000127758 + 0.0000055238 0.0000130057 0.0000016421 + -0.0000116589 -0.0000024907 -0.0000136678 + 0.0000084002 0.0000015978 -0.0000092615 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 16 -155.0439163631 -4.474e-07 Y 2.346e-05 Y 4.069e-05 Y 6.153e-04 Y 9.872e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0439163631 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 24/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 4.188790 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.533e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.396692e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0439163631 - - 2.346e-05 Y 4.069e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7889e-02, Expected Delta-E: 2.9926e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.16e-03 <<< + >>> Purifying P... IDMP = 8.06e-05 <<< + >>> Purifying P... IDMP = 1.32e-08 <<< + >>> Purifying P... IDMP = 1.44e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0093171816 -155.0425465716 26.0001959460 -14.9613025949 -155.0425465716 0.04 + 2 0.0027745433 -0.0010753355 26.0001988685 -14.9607228202 -155.0436219070 0.03 + 3 0.0006394282 -0.0000805611 26.0001997812 -14.9616196311 -155.0437024681 0.03 + 4 0.0003923335 -0.0000023359 26.0001994956 -14.9605534591 -155.0437048040 0.03 + 5 0.0000332875 -0.0000009318 26.0001998253 -14.9610980641 -155.0437057358 0.03 + 6 0.0000153106 -0.0000000019 26.0001997772 -14.9610624293 -155.0437057377 0.03 + 7 0.0000054607 -0.0000001360 26.0001998195 -14.9610668962 -155.0437058738 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0437058738 a.u. +CENTER OF MASS: {-0.095868, -0.602002, -0.098163} ANGS +DIPOLE MOMENT: {-0.534371, 1.625534, -0.939962} (|D| = 1.952292) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009877476 0.0018902558 0.0022902268 + -0.0005017463 -0.0016576013 0.0038924332 + 0.0003939783 0.0012468682 -0.0022775139 + -0.0006950988 -0.0012457167 -0.0022379342 + 0.0005914401 0.0004854866 -0.0007996329 + -0.0004013133 -0.0005593820 0.0003360189 + 0.0003810964 0.0009755318 0.0000513201 + -0.0005737033 -0.0009299026 -0.0011480698 + -0.0001823960 -0.0002055365 -0.0001068527 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.463221e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0437058738 2.100e-04 N 9.650e-04 N 1.288e-03 N 1.765e-02 N 3.172e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7019 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5623e-01 4.1669e-01 3.4861e-01 ... 4.9901e-02 2.3021e-02 6.4021e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.4793e-02, Expected Delta-E: 1.2737e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.99e-03 <<< + >>> Purifying P... IDMP = 6.33e-05 <<< + >>> Purifying P... IDMP = 9.17e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0088422189 -155.0426895456 26.0001787529 -14.9608975742 -155.0426895456 0.04 + 2 0.0026460605 -0.0008738509 26.0001811579 -14.9607879198 -155.0435633965 0.03 + 3 0.0003641778 -0.0000661340 26.0001822984 -14.9610183192 -155.0436295305 0.03 + 4 0.0001909445 -0.0000016824 26.0001822765 -14.9606584527 -155.0436312129 0.03 + 5 0.0000417587 -0.0000002729 26.0001824868 -14.9609187307 -155.0436314858 0.03 + 6 0.0000116188 +0.0000000146 26.0001824194 -14.9608659227 -155.0436314712 0.03 + 7 0.0000037008 -0.0000001995 26.0001823778 -14.9608800505 -155.0436316708 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0436316708 a.u. +CENTER OF MASS: {-0.095198, -0.602047, -0.093195} ANGS +DIPOLE MOMENT: {-0.553098, 1.603769, -0.966023} (|D| = 1.952228) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0012767370 0.0026270112 0.0032588998 + -0.0006671323 -0.0018377868 0.0036171608 + 0.0004968825 0.0006615235 -0.0021871885 + -0.0009055579 -0.0015179987 -0.0022765801 + 0.0004206524 0.0005792281 -0.0014357222 + -0.0004122400 -0.0007935104 0.0002355903 + 0.0004626602 0.0010518753 -0.0002999974 + -0.0005572362 -0.0006964626 -0.0011491680 + -0.0001147678 -0.0000738789 0.0002370107 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.131339e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0436316708 7.420e-05 N 1.020e-03 N 1.428e-03 N 1.479e-02 N 2.265e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.5826 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5046e-01 4.1361e-01 3.4659e-01 ... 3.4354e-02 2.2984e-02 -4.8994e-03 +-=# Hessian smallest eigenvalue is -4.89942e-03, adding 4.99942e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 2.1782e-02, Expected Delta-E: -5.4365e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.56e-03 <<< + >>> Purifying P... IDMP = 1.53e-04 <<< + >>> Purifying P... IDMP = 4.82e-08 <<< + >>> Purifying P... IDMP = 1.73e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0124914542 -155.0418645253 26.0001396537 -14.9615141880 -155.0418645253 0.04 + 2 0.0034994565 -0.0017313225 26.0001430590 -14.9608348054 -155.0435958478 0.03 + 3 0.0009090153 -0.0001284143 26.0001450330 -14.9616996588 -155.0437242622 0.03 + 4 0.0004389700 -0.0000036910 26.0001449008 -14.9606422251 -155.0437279531 0.03 + 5 0.0000760881 -0.0000014582 26.0001452314 -14.9612441702 -155.0437294114 0.03 + 6 0.0000178862 -0.0000000377 26.0001452955 -14.9611387034 -155.0437294491 0.03 + 7 0.0000033790 +0.0000002462 26.0001452311 -14.9611682612 -155.0437292029 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0437292029 a.u. +CENTER OF MASS: {-0.097020, -0.601096, -0.088585} ANGS +DIPOLE MOMENT: {-0.552411, 1.562662, -1.003132} (|D| = 1.937355) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007835097 0.0003040653 0.0009630431 + -0.0000380300 -0.0002050459 0.0018424421 + -0.0001872782 0.0013882497 -0.0006744364 + 0.0000223194 -0.0006503749 -0.0007697672 + -0.0001030779 0.0001943249 -0.0004857145 + -0.0002487877 -0.0007117124 0.0001574353 + 0.0004342879 0.0010402633 0.0003326427 + -0.0003444413 -0.0007717488 -0.0007370437 + -0.0003185015 -0.0005880172 -0.0006286020 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.129840e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0437292029 -9.753e-05 N 9.247e-04 N 1.097e-03 N 2.178e-02 N 3.964e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.7940 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5992e-01 4.1541e-01 3.5280e-01 ... 2.3045e-02 4.7564e-03 -4.8086e-02 +-=# Hessian smallest eigenvalue is -4.80862e-02, adding 4.81862e-02 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 4.8737e-03, Expected Delta-E: 2.2419e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.02e-03 <<< + >>> Purifying P... IDMP = 6.33e-06 <<< + >>> Purifying P... IDMP = 7.44e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0028640983 -155.0436403201 26.0000963495 -14.9608964133 -155.0436403201 0.04 + 2 0.0008486576 -0.0000797620 26.0000984744 -14.9609994690 -155.0437200821 0.03 + 3 0.0001308823 -0.0000060722 26.0000991986 -14.9609560577 -155.0437261543 0.03 + 4 0.0000528571 -0.0000001335 26.0000993480 -14.9610308130 -155.0437262878 0.03 + 5 0.0000109335 -0.0000000511 26.0000994380 -14.9609711583 -155.0437263389 0.03 + 6 0.0000038830 -0.0000002812 26.0000994663 -14.9609891178 -155.0437266201 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0437266201 a.u. +CENTER OF MASS: {-0.096613, -0.601487, -0.086790} ANGS +DIPOLE MOMENT: {-0.559617, 1.558395, -1.009776} (|D| = 1.939437) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008386057 0.0011912246 0.0012691672 + -0.0002401113 -0.0006473387 0.0020571078 + 0.0000693209 0.0007190467 -0.0010092222 + -0.0002041353 -0.0007724486 -0.0008343910 + -0.0000847854 0.0002422170 -0.0006671152 + -0.0003425399 -0.0007656943 0.0001555554 + 0.0004673443 0.0009804985 -0.0000360557 + -0.0003678314 -0.0006445025 -0.0008253656 + -0.0001358645 -0.0003030045 -0.0001096802 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.894291e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0437266201 2.583e-06 N 7.365e-04 N 9.808e-04 N 4.874e-03 N 7.294e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.1152 (Poor) +-=# Decreasing trust radius 1.4142e-01 -> 7.0711e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.2358e-01 4.0841e-01 3.4577e-01 ... 2.2800e-02 2.2732e-03 -5.2314e-01 +-=# Hessian smallest eigenvalue is -5.23141e-01, adding 5.23241e-01 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.0711e-02 +-=# Cartesian Step Size: 5.3157e-03, Expected Delta-E: 4.0967e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.08e-03 <<< + >>> Purifying P... IDMP = 2.11e-05 <<< + >>> Purifying P... IDMP = 8.18e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011377731 -155.0436263219 26.0001178987 -14.9617985550 -155.0436263219 0.04 + 2 0.0003968081 -0.0000309367 26.0001174416 -14.9610671916 -155.0436572586 0.03 + 3 0.0003738782 -0.0000019737 26.0001175260 -14.9616674249 -155.0436592323 0.03 + 4 0.0000604929 -0.0000005430 26.0001173819 -14.9612340486 -155.0436597753 0.03 + 5 0.0000132101 -0.0000000611 26.0001174841 -14.9613243523 -155.0436598365 0.03 + 6 0.0000045249 +0.0000001984 26.0001174590 -14.9612958220 -155.0436596380 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0436596380 a.u. +CENTER OF MASS: {-0.097125, -0.600003, -0.085634} ANGS +DIPOLE MOMENT: {-0.557910, 1.549790, -1.013944} (|D| = 1.934217) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0015045400 -0.0000992611 0.0014101711 + -0.0003037315 -0.0002358564 0.0020815419 + -0.0001921209 0.0025923966 0.0002249791 + 0.0000840615 -0.0009568929 -0.0011693496 + -0.0002278827 0.0002833441 -0.0007330066 + -0.0002312148 -0.0010745343 0.0002381991 + 0.0008666757 0.0017504510 0.0009634221 + -0.0005714600 -0.0012318551 -0.0007500370 + -0.0009288673 -0.0010277876 -0.0022659247 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.153588e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0436596380 6.698e-05 N 1.810e-03 N 2.266e-03 N 5.316e-03 N 7.968e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.6350 (Good) +-=# Increasing trust radius 7.0711e-02 -> 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8284e-01 4.1181e-01 3.4871e-01 ... 4.0737e-02 2.2798e-02 2.1045e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.9589e-02, Expected Delta-E: -1.2278e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.11e-02 <<< + >>> Purifying P... IDMP = 1.85e-04 <<< + >>> Purifying P... IDMP = 6.46e-08 <<< + >>> Purifying P... IDMP = 3.23e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0101166383 -155.0427224997 25.9999468324 -14.9603283399 -155.0427224997 0.04 + 2 0.0026118834 -0.0009684162 25.9999517599 -14.9608753182 -155.0436909160 0.03 + 3 0.0003805183 -0.0000715822 25.9999540823 -14.9604233209 -155.0437624982 0.03 + 4 0.0003151207 -0.0000019317 25.9999543210 -14.9610558758 -155.0437644299 0.03 + 5 0.0000583191 -0.0000003639 25.9999544771 -14.9606471646 -155.0437647937 0.03 + 6 0.0000121121 -0.0000000229 25.9999545280 -14.9607149920 -155.0437648167 0.03 + 7 0.0000037664 +0.0000000917 25.9999545413 -14.9607129805 -155.0437647249 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0437647249 a.u. +CENTER OF MASS: {-0.098122, -0.602023, -0.083819} ANGS +DIPOLE MOMENT: {-0.561386, 1.523910, -1.041325} (|D| = 1.929201) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005754235 0.0003200498 0.0000834206 + -0.0002436763 0.0004864133 -0.0015256885 + 0.0000316596 -0.0002148959 0.0013942110 + 0.0004212135 -0.0000535170 0.0002763011 + -0.0007199429 -0.0001140692 0.0003567034 + -0.0003382394 -0.0007698842 -0.0002048841 + 0.0003740832 0.0002498766 0.0000124192 + 0.0000668948 0.0002183607 0.0001570386 + -0.0001674161 -0.0001223343 -0.0005495248 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.101471e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0437647249 -1.051e-04 N 8.282e-04 N 1.199e-03 N 1.959e-02 N 3.181e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8559 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6690e-01 4.1202e-01 3.4729e-01 ... 4.2791e-02 2.3090e-02 2.1669e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 3.4808e-03, Expected Delta-E: -1.7514e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.47e-03 <<< + >>> Purifying P... IDMP = 1.47e-05 <<< + >>> Purifying P... IDMP = 3.10e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0021319383 -155.0437302276 25.9999674699 -14.9606944358 -155.0437302276 0.04 + 2 0.0005290369 -0.0000507845 25.9999672582 -14.9609438572 -155.0437810121 0.03 + 3 0.0002307521 -0.0000036028 25.9999670411 -14.9607524570 -155.0437846149 0.03 + 4 0.0000828580 -0.0000001460 25.9999670633 -14.9609709817 -155.0437847609 0.03 + 5 0.0000183183 -0.0000000448 25.9999670326 -14.9608585091 -155.0437848056 0.03 + 6 0.0000033174 +0.0000001437 25.9999670827 -14.9608821652 -155.0437846619 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0437846619 a.u. +CENTER OF MASS: {-0.098114, -0.602615, -0.083829} ANGS +DIPOLE MOMENT: {-0.562258, 1.533956, -1.032897} (|D| = 1.932882) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000321165 0.0005019674 -0.0003350505 + -0.0001557843 -0.0002177839 0.0000815839 + 0.0000623014 -0.0004280961 -0.0001075087 + 0.0000392250 0.0000359440 0.0002986844 + 0.0000864108 0.0000240065 -0.0000283290 + -0.0003141587 -0.0002055331 0.0002241214 + 0.0002277606 0.0001539201 -0.0003904997 + -0.0001538820 0.0001295507 -0.0003311980 + 0.0001760119 0.0000060292 0.0005881977 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.252585e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0437846619 -1.994e-05 N 4.330e-04 N 5.882e-04 N 3.481e-03 N 6.745e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1384 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.0857e-01 4.1242e-01 3.6294e-01 ... 3.1081e-02 2.0742e-02 2.3103e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.4340e-03, Expected Delta-E: -6.3927e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.46e-03 <<< + >>> Purifying P... IDMP = 2.55e-06 <<< + >>> Purifying P... IDMP = 1.25e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010493419 -155.0437818405 25.9999758006 -14.9609866211 -155.0437818405 0.04 + 2 0.0002552897 -0.0000123521 25.9999757572 -14.9609998365 -155.0437941926 0.03 + 3 0.0000511158 -0.0000009299 25.9999757748 -14.9609723451 -155.0437951225 0.03 + 4 0.0000289929 -0.0000000032 25.9999757088 -14.9610195701 -155.0437951257 0.03 + 5 0.0000056047 -0.0000001275 25.9999756835 -14.9609857504 -155.0437952532 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0437952532 a.u. +CENTER OF MASS: {-0.098829, -0.602945, -0.083891} ANGS +DIPOLE MOMENT: {-0.559171, 1.537579, -1.029082} (|D| = 1.932830) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002275632 0.0001231596 -0.0003158199 + 0.0000824808 -0.0001374702 0.0003910786 + -0.0000487025 -0.0001876087 -0.0003624313 + 0.0000746925 0.0001111549 0.0003268438 + 0.0001561838 0.0000590864 -0.0001334022 + -0.0002141430 -0.0000672680 0.0002091460 + 0.0001517459 0.0001841879 -0.0003512753 + -0.0001451116 0.0000009192 -0.0004412796 + 0.0001704163 -0.0000861541 0.0006771401 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.599982e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0437952532 -1.059e-05 N 4.306e-04 N 6.771e-04 N 1.434e-03 N 2.593e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.6568 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8258e-01 4.1181e-01 3.5108e-01 ... 2.5088e-02 1.0916e-02 1.5126e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 3.6805e-03, Expected Delta-E: -1.7240e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.80e-03 <<< + >>> Purifying P... IDMP = 2.10e-05 <<< + >>> Purifying P... IDMP = 9.07e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0039111868 -155.0436351941 26.0000069255 -14.9611362827 -155.0436351941 0.04 + 2 0.0009485215 -0.0001697232 26.0000063566 -14.9612149592 -155.0438049173 0.03 + 3 0.0002208051 -0.0000122625 26.0000059358 -14.9610400139 -155.0438171798 0.03 + 4 0.0001272197 -0.0000002967 26.0000058280 -14.9613035754 -155.0438174766 0.03 + 5 0.0000193261 -0.0000000539 26.0000056385 -14.9611365497 -155.0438175305 0.03 + 6 0.0000070786 -0.0000003825 26.0000056854 -14.9611648872 -155.0438179130 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438179130 a.u. +CENTER OF MASS: {-0.101438, -0.604422, -0.085216} ANGS +DIPOLE MOMENT: {-0.545994, 1.552140, -1.015686} (|D| = 1.933615) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0007588706 -0.0008498181 -0.0002705822 + 0.0005611308 0.0002560906 0.0003316466 + -0.0001938199 0.0001155339 -0.0003303237 + 0.0002480066 0.0004274006 0.0004588546 + 0.0001919581 0.0001002391 -0.0002684903 + 0.0000966103 0.0001794633 0.0000338562 + -0.0000714800 0.0001421696 -0.0001602138 + -0.0001083054 -0.0001603748 -0.0004142081 + 0.0000347672 -0.0002106979 0.0006194630 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.641353e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0438179130 -2.266e-05 N 5.471e-04 N 6.195e-04 N 3.681e-03 N 6.406e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3144 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7269e-01 4.1232e-01 3.4921e-01 ... 2.4372e-02 8.7406e-03 1.3561e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3689e-03, Expected Delta-E: -5.5022e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.22e-03 <<< + >>> Purifying P... IDMP = 7.53e-06 <<< + >>> Purifying P... IDMP = 1.04e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0020062050 -155.0437666823 26.0000190937 -14.9611046604 -155.0437666823 0.04 + 2 0.0005223156 -0.0000550649 26.0000185104 -14.9610767648 -155.0438217472 0.03 + 3 0.0001259314 -0.0000039332 26.0000181203 -14.9610231601 -155.0438256804 0.03 + 4 0.0000717230 -0.0000001062 26.0000180116 -14.9611231319 -155.0438257865 0.03 + 5 0.0000145952 -0.0000000732 26.0000180869 -14.9610453026 -155.0438258598 0.03 + 6 0.0000055175 -0.0000002039 26.0000180594 -14.9610690144 -155.0438260636 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438260636 a.u. +CENTER OF MASS: {-0.102648, -0.605069, -0.086438} ANGS +DIPOLE MOMENT: {-0.537486, 1.560288, -1.008655} (|D| = 1.934108) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0006905031 -0.0009179489 -0.0002770195 + 0.0004764159 0.0003513920 -0.0000987544 + -0.0000985748 0.0000808846 0.0001219911 + 0.0002764083 0.0004974776 0.0004839213 + 0.0001497810 0.0000984769 -0.0002420365 + 0.0001172072 0.0001429289 -0.0000245383 + -0.0000714276 0.0001009185 -0.0000409086 + -0.0000459916 -0.0001518719 -0.0002457134 + -0.0001133206 -0.0002022560 0.0003230600 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.002623e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0438260636 -8.151e-06 N 3.746e-04 N 4.864e-04 N 1.369e-03 N 2.207e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4813 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7025e-01 4.1218e-01 3.4866e-01 ... 2.2446e-02 6.8457e-03 1.1194e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1190e-03, Expected Delta-E: -6.2001e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.69e-03 <<< + >>> Purifying P... IDMP = 1.85e-05 <<< + >>> Purifying P... IDMP = 5.84e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0025780247 -155.0437110328 26.0000428159 -14.9609767617 -155.0437110328 0.04 + 2 0.0006831965 -0.0001143732 26.0000414295 -14.9609324756 -155.0438254060 0.03 + 3 0.0001970427 -0.0000081814 26.0000407686 -14.9608668736 -155.0438335874 0.03 + 4 0.0000998383 -0.0000001900 26.0000405836 -14.9610021695 -155.0438337774 0.03 + 5 0.0000222400 -0.0000000970 26.0000405930 -14.9608895482 -155.0438338744 0.03 + 6 0.0000087431 -0.0000003919 26.0000405349 -14.9609270067 -155.0438342663 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438342663 a.u. +CENTER OF MASS: {-0.103732, -0.605583, -0.088822} ANGS +DIPOLE MOMENT: {-0.524651, 1.571654, -0.998603} (|D| = 1.934570) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003121581 -0.0006588999 -0.0003425336 + 0.0001498719 0.0003447541 -0.0007480195 + 0.0000455796 -0.0000751026 0.0007443370 + 0.0002551406 0.0005091663 0.0004861274 + 0.0000374727 0.0000613761 -0.0001352978 + 0.0000340863 -0.0000281399 -0.0000633895 + -0.0000072573 0.0000523362 0.0000684020 + 0.0000425246 -0.0000818107 0.0000169408 + -0.0002452641 -0.0001236762 -0.0000265688 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0438342663 -8.203e-06 N 1.648e-04 Y 2.453e-04 Y 1.119e-03 Y 1.851e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3230 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8797e-01 4.1195e-01 3.5069e-01 ... 1.9484e-02 5.3122e-03 9.6077e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2050e-03, Expected Delta-E: -4.8967e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.33e-03 <<< + >>> Purifying P... IDMP = 2.31e-05 <<< + >>> Purifying P... IDMP = 9.05e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0024805340 -155.0437098910 26.0000765365 -14.9608471420 -155.0437098910 0.04 + 2 0.0006448322 -0.0001229692 26.0000746759 -14.9607999457 -155.0438328602 0.03 + 3 0.0002003488 -0.0000088220 26.0000739158 -14.9607688850 -155.0438416822 0.03 + 4 0.0001011051 -0.0000002544 26.0000738725 -14.9608704640 -155.0438419366 0.03 + 5 0.0000243726 -0.0000000889 26.0000738212 -14.9607694699 -155.0438420256 0.03 + 6 0.0000094001 +0.0000002497 26.0000737752 -14.9608111700 -155.0438417758 0.03 + 7 0.0000026293 +0.0000000646 26.0000737976 -14.9607999823 -155.0438417112 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438417112 a.u. +CENTER OF MASS: {-0.104098, -0.605665, -0.091776} ANGS +DIPOLE MOMENT: {-0.512076, 1.582748, -0.987703} (|D| = 1.934650) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000493448 -0.0003374707 -0.0004314364 + -0.0001464800 0.0002795633 -0.0011660625 + 0.0001162903 -0.0002261838 0.0011303203 + 0.0002191732 0.0004801279 0.0004903767 + -0.0000602112 0.0000199559 -0.0000303103 + -0.0000744996 -0.0001915941 -0.0000729423 + 0.0000639962 0.0000304085 0.0001160704 + 0.0001077432 -0.0000099704 0.0001859297 + -0.0002753526 -0.0000448390 -0.0002219462 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0438417112 -7.445e-06 N 3.697e-04 N 5.320e-04 N 1.205e-03 N 2.409e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5204 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9456e-01 4.1166e-01 3.5312e-01 ... 1.5514e-02 3.4368e-03 7.1293e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.1222e-03, Expected Delta-E: -9.7982e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.56e-03 <<< + >>> Purifying P... IDMP = 1.14e-04 <<< + >>> Purifying P... IDMP = 2.30e-08 <<< + >>> Purifying P... IDMP = 5.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0054160579 -155.0432332020 26.0001664548 -14.9607070756 -155.0432332020 0.04 + 2 0.0014345163 -0.0005785429 26.0001618368 -14.9605606840 -155.0438117449 0.03 + 3 0.0003734713 -0.0000418095 26.0001601943 -14.9606453972 -155.0438535544 0.03 + 4 0.0002222818 -0.0000011438 26.0001601709 -14.9606807259 -155.0438546981 0.03 + 5 0.0000513538 -0.0000002716 26.0001599236 -14.9605636127 -155.0438549698 0.03 + 6 0.0000198321 -0.0000000219 26.0001599411 -14.9606515729 -155.0438549917 0.03 + 7 0.0000052680 +0.0000003015 26.0001600012 -14.9606228860 -155.0438546902 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438546902 a.u. +CENTER OF MASS: {-0.103875, -0.605233, -0.098737} ANGS +DIPOLE MOMENT: {-0.487885, 1.605911, -0.962078} (|D| = 1.934574) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005420524 0.0001388778 -0.0005713912 + -0.0005107355 0.0002051510 -0.0016285419 + 0.0001055398 -0.0005456131 0.0015054704 + 0.0001696854 0.0004242691 0.0005067441 + -0.0002040318 -0.0000555833 0.0001332063 + -0.0002444243 -0.0004258010 -0.0000903689 + 0.0001731009 0.0000242086 0.0001426940 + 0.0001635015 0.0001204576 0.0004091926 + -0.0001946881 0.0001140345 -0.0004070040 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0438546902 -1.298e-05 N 7.261e-04 N 9.546e-04 N 3.122e-03 N 7.378e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3246 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8758e-01 4.1222e-01 3.5283e-01 ... 1.3973e-02 3.3514e-03 6.2159e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.6094e-03, Expected Delta-E: -6.5109e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.27e-03 <<< + >>> Purifying P... IDMP = 3.44e-05 <<< + >>> Purifying P... IDMP = 2.23e-09 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027579553 -155.0436962588 26.0002124315 -14.9606128185 -155.0436962588 0.04 + 2 0.0007453266 -0.0001564812 26.0002099313 -14.9606078279 -155.0438527400 0.03 + 3 0.0001907717 -0.0000113706 26.0002089431 -14.9606133176 -155.0438641106 0.03 + 4 0.0001097918 -0.0000003134 26.0002090708 -14.9606750347 -155.0438644241 0.03 + 5 0.0000247511 -0.0000001084 26.0002090041 -14.9605941634 -155.0438645325 0.03 + 6 0.0000091381 -0.0000001310 26.0002089748 -14.9606395932 -155.0438646634 0.03 + 7 0.0000025382 +0.0000002678 26.0002089441 -14.9606240718 -155.0438643956 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438643956 a.u. +CENTER OF MASS: {-0.102821, -0.604399, -0.102932} ANGS +DIPOLE MOMENT: {-0.479248, 1.616123, -0.947641} (|D| = 1.933793) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004591501 0.0000631721 -0.0006672611 + -0.0004575715 0.0002828672 -0.0015195313 + 0.0000323285 -0.0005891661 0.0014023889 + 0.0001683797 0.0004390478 0.0005802681 + -0.0002076763 -0.0000713698 0.0001524108 + -0.0002320479 -0.0003859099 -0.0000642863 + 0.0001611113 -0.0000104637 0.0001058499 + 0.0001441498 0.0001133348 0.0003546965 + -0.0000678237 0.0001584935 -0.0003445356 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0438643956 -9.705e-06 N 6.561e-04 N 8.932e-04 N 2.609e-03 N 6.240e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4906 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6793e-01 4.1200e-01 3.4819e-01 ... 1.0883e-02 4.4380e-03 5.7297e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.9104e-03, Expected Delta-E: -9.1651e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.75e-03 <<< + >>> Purifying P... IDMP = 2.04e-05 <<< + >>> Purifying P... IDMP = 7.68e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027075875 -155.0437801122 26.0002401725 -14.9607196060 -155.0437801122 0.04 + 2 0.0007320150 -0.0000883925 26.0002393355 -14.9607801977 -155.0438685047 0.03 + 3 0.0001206524 -0.0000064497 26.0002389125 -14.9608121316 -155.0438749544 0.03 + 4 0.0000433181 -0.0000001616 26.0002390976 -14.9607950628 -155.0438751161 0.03 + 5 0.0000162547 -0.0000000325 26.0002390771 -14.9607898555 -155.0438751486 0.03 + 6 0.0000047809 -0.0000000739 26.0002391111 -14.9608084953 -155.0438752224 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438752224 a.u. +CENTER OF MASS: {-0.100577, -0.603002, -0.105877} ANGS +DIPOLE MOMENT: {-0.484371, 1.617455, -0.939420} (|D| = 1.932172) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001952704 -0.0006003393 -0.0007399698 + 0.0000400006 0.0004745102 -0.0008843173 + -0.0001266295 -0.0002731806 0.0008736689 + 0.0002367757 0.0005370446 0.0007334771 + -0.0000547104 -0.0000270808 0.0000301321 + -0.0000402325 -0.0000708240 0.0000128409 + 0.0000201546 -0.0000636708 -0.0000033542 + 0.0000315376 -0.0000011852 0.0000299390 + 0.0000883729 0.0000247311 -0.0000524155 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0438752224 -1.083e-05 N 1.490e-04 Y 2.347e-04 Y 2.910e-03 N 6.312e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1813 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6790e-01 4.1227e-01 3.4837e-01 ... 9.9443e-03 5.2185e-03 5.5920e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 16 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.2570e-04, Expected Delta-E: -7.9289e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.18e-03 <<< + >>> Purifying P... IDMP = 1.87e-06 <<< + >>> Purifying P... IDMP = 6.04e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006171029 -155.0438705063 26.0002457795 -14.9607899394 -155.0438705063 0.04 + 2 0.0001065922 -0.0000051170 26.0002465123 -14.9608297461 -155.0438756233 0.03 + 3 0.0000235355 -0.0000003353 26.0002467017 -14.9608254670 -155.0438759586 0.03 + 4 0.0000075599 +0.0000001292 26.0002467587 -14.9608292761 -155.0438758294 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438758294 a.u. +CENTER OF MASS: {-0.100060, -0.602917, -0.105832} ANGS +DIPOLE MOMENT: {-0.490952, 1.616694, -0.938092} (|D| = 1.932550) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003981030 -0.0007798239 -0.0006540033 + 0.0002389887 0.0004743821 -0.0007366809 + -0.0001866321 -0.0002359458 0.0006940438 + 0.0002869695 0.0005534952 0.0007224111 + 0.0000014666 -0.0000054514 -0.0000213299 + 0.0000058868 0.0000025203 -0.0000012527 + -0.0000009907 -0.0000029158 -0.0000101826 + -0.0000197299 0.0000019428 -0.0000179515 + 0.0000721482 -0.0000081981 0.0000249480 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 16 -155.0438758294 -6.070e-07 Y 4.552e-05 Y 9.183e-05 Y 8.257e-04 Y 1.635e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0438758294 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 25/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 4.328417 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.518e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397051e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0438758294 - - 4.552e-05 Y 9.183e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7829e-02, Expected Delta-E: 6.3901e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.95e-03 <<< + >>> Purifying P... IDMP = 7.73e-05 <<< + >>> Purifying P... IDMP = 1.24e-08 <<< + >>> Purifying P... IDMP = 1.55e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0097976350 -155.0427545010 26.0000589606 -14.9610825570 -155.0427545010 0.04 + 2 0.0028505012 -0.0010734523 26.0000675486 -14.9605500413 -155.0438279533 0.03 + 3 0.0006123328 -0.0000802932 26.0000710054 -14.9614362024 -155.0439082464 0.03 + 4 0.0003936109 -0.0000023459 26.0000712335 -14.9603751583 -155.0439105923 0.03 + 5 0.0000355120 -0.0000009179 26.0000716093 -14.9609171244 -155.0439115102 0.03 + 6 0.0000154704 -0.0000000096 26.0000715972 -14.9608787147 -155.0439115198 0.03 + 7 0.0000051927 -0.0000000393 26.0000716815 -14.9608843631 -155.0439115592 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439115592 a.u. +CENTER OF MASS: {-0.098369, -0.602330, -0.097991} ANGS +DIPOLE MOMENT: {-0.520505, 1.599312, -0.958446} (|D| = 1.935806) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003541481 0.0006363727 0.0004093632 + 0.0000153430 -0.0007357312 0.0022283638 + 0.0001593673 0.0004707292 -0.0007036760 + -0.0002138993 -0.0001139293 -0.0002265493 + 0.0002006382 0.0003637961 -0.0008293151 + -0.0002694877 -0.0005186724 0.0003038350 + 0.0004543355 0.0009967480 0.0000085341 + -0.0006092142 -0.0009058936 -0.0010776557 + -0.0000912292 -0.0001934144 -0.0001129065 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.463248e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0439115592 -3.634e-05 N 9.266e-04 N 1.421e-03 N 1.784e-02 N 3.209e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -0.5686 (Poor) +-=# Decreasing trust radius 1.0000e-01 -> 5.0000e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5597e-01 4.1514e-01 3.4741e-01 ... 4.9894e-02 2.3000e-02 6.5750e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.0000e-02 +-=# Cartesian Step Size: 1.4266e-02, Expected Delta-E: -1.0815e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9269 (1029 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.31e-03 <<< + >>> Purifying P... IDMP = 5.69e-05 <<< + >>> Purifying P... IDMP = 7.39e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0085515595 -155.0431169026 25.9998323295 -14.9609413656 -155.0431169026 0.04 + 2 0.0022959073 -0.0007710786 25.9998376586 -14.9608365961 -155.0438879811 0.03 + 3 0.0003849618 -0.0000577043 25.9998399147 -14.9611168712 -155.0439456854 0.03 + 4 0.0002495210 -0.0000014838 25.9998402315 -14.9606587161 -155.0439471692 0.03 + 5 0.0000350081 -0.0000003891 25.9998403635 -14.9609746136 -155.0439475583 0.03 + 6 0.0000119358 -0.0000000100 25.9998403801 -14.9609153983 -155.0439475683 0.03 + 7 0.0000036461 +0.0000001554 25.9998404214 -14.9609341248 -155.0439474130 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439474130 a.u. +CENTER OF MASS: {-0.097142, -0.601626, -0.092977} ANGS +DIPOLE MOMENT: {-0.542169, 1.576976, -0.978804} (|D| = 1.933613) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007981375 0.0017764530 0.0013376705 + -0.0001532302 -0.0008690264 0.0018316889 + 0.0001093302 -0.0000045624 -0.0005336256 + -0.0002250877 -0.0006536696 -0.0005831320 + 0.0000750447 0.0002801175 -0.0010346399 + -0.0005634704 -0.0009046817 0.0002481881 + 0.0005266076 0.0010301963 -0.0003530790 + -0.0005257838 -0.0006048794 -0.0010679646 + -0.0000415533 -0.0000499455 0.0001548896 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.132004e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0439474130 -3.585e-05 N 9.040e-04 N 1.067e-03 N 1.427e-02 N 2.321e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 3.3151 (Good) +-=# Increasing trust radius 5.0000e-02 -> 7.0711e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5621e-01 4.1530e-01 3.5015e-01 ... 4.9939e-02 2.3148e-02 2.7988e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.0711e-02 +-=# Cartesian Step Size: 1.5700e-02, Expected Delta-E: -5.6071e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9267 (1029 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.31e-03 <<< + >>> Purifying P... IDMP = 6.94e-05 <<< + >>> Purifying P... IDMP = 1.09e-08 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0084117398 -155.0432840386 25.9996758940 -14.9608886652 -155.0432840386 0.04 + 2 0.0020548248 -0.0006936357 25.9996775942 -14.9608656005 -155.0439776743 0.03 + 3 0.0002991996 -0.0000513407 25.9996783011 -14.9609061150 -155.0440290151 0.03 + 4 0.0001717519 -0.0000014388 25.9996782350 -14.9607689621 -155.0440304539 0.03 + 5 0.0000505362 -0.0000001969 25.9996783165 -14.9609177057 -155.0440306508 0.03 + 6 0.0000117422 -0.0000000028 25.9996782812 -14.9608488131 -155.0440306536 0.03 + 7 0.0000025716 -0.0000000507 25.9996782920 -14.9608725549 -155.0440307043 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0440307043 a.u. +CENTER OF MASS: {-0.096160, -0.600955, -0.090984} ANGS +DIPOLE MOMENT: {-0.563617, 1.550378, -0.994959} (|D| = 1.926468) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007997966 0.0017827464 0.0014309221 + -0.0001989992 -0.0001329948 -0.0003090654 + -0.0002207671 -0.0006435877 0.0004597070 + 0.0000775084 -0.0005986688 -0.0002045717 + -0.0002044066 0.0000358038 -0.0007876433 + -0.0007024987 -0.0010751337 0.0000280527 + 0.0004260486 0.0005098014 -0.0005643328 + -0.0000347539 0.0002557441 -0.0004968248 + 0.0000580705 -0.0001337056 0.0004437568 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.121248e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0440307043 -8.329e-05 N 1.018e-03 N 1.459e-03 N 1.570e-02 N 2.344e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4855 (Good) +-=# Increasing trust radius 7.0711e-02 -> 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5805e-01 4.1900e-01 3.5749e-01 ... 4.5320e-02 2.3008e-02 1.1213e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.5200e-02, Expected Delta-E: -5.8726e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9264 (1029 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.68e-03 <<< + >>> Purifying P... IDMP = 3.86e-05 <<< + >>> Purifying P... IDMP = 3.18e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0070455670 -155.0436152914 25.9996160205 -14.9610548382 -155.0436152914 0.04 + 2 0.0017060901 -0.0004606200 25.9996161816 -14.9609990113 -155.0440759114 0.03 + 3 0.0002520237 -0.0000343626 25.9996160936 -14.9610344935 -155.0441102739 0.03 + 4 0.0001379490 -0.0000010444 25.9996158839 -14.9609173038 -155.0441113183 0.03 + 5 0.0000505712 -0.0000001196 25.9996158675 -14.9610485761 -155.0441114379 0.03 + 6 0.0000088630 -0.0000000322 25.9996158954 -14.9609863681 -155.0441114701 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0441114701 a.u. +CENTER OF MASS: {-0.095793, -0.601379, -0.091218} ANGS +DIPOLE MOMENT: {-0.581955, 1.533283, -1.000915} (|D| = 1.921318) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001945699 0.0002386250 0.0003648585 + -0.0001156093 0.0005693323 -0.0020232628 + -0.0002498372 -0.0005992755 0.0014308263 + 0.0004771889 0.0002357283 0.0006043824 + -0.0002988455 -0.0000546738 -0.0003239647 + -0.0005320758 -0.0008207106 -0.0000846860 + 0.0003094558 0.0001172153 -0.0003445441 + 0.0001717601 0.0005230482 -0.0000737096 + 0.0000433959 -0.0002092847 0.0004501032 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.908644e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0441114701 -8.077e-05 N 8.827e-04 N 1.243e-03 N 1.520e-02 N 2.381e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3753 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5751e-01 4.1768e-01 3.5485e-01 ... 3.7013e-02 2.3031e-02 4.3045e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.0841e-02, Expected Delta-E: -4.4108e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.22e-03 <<< + >>> Purifying P... IDMP = 1.55e-05 <<< + >>> Purifying P... IDMP = 4.51e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0039146588 -155.0440016435 25.9995732682 -14.9610401648 -155.0440016435 0.04 + 2 0.0010338935 -0.0001507109 25.9995738231 -14.9610844363 -155.0441523544 0.03 + 3 0.0001533196 -0.0000114124 25.9995735687 -14.9609806036 -155.0441637668 0.03 + 4 0.0000757633 -0.0000004208 25.9995735698 -14.9611154623 -155.0441641877 0.03 + 5 0.0000275488 -0.0000000361 25.9995735514 -14.9610066354 -155.0441642238 0.03 + 6 0.0000046565 +0.0000000041 25.9995735790 -14.9610449883 -155.0441642197 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0441642197 a.u. +CENTER OF MASS: {-0.096636, -0.602819, -0.092673} ANGS +DIPOLE MOMENT: {-0.589412, 1.531961, -0.997027} (|D| = 1.920514) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0007036712 -0.0015788896 -0.0008077711 + 0.0001467792 0.0009569605 -0.0025327102 + -0.0001238635 -0.0004454229 0.0018326843 + 0.0008209008 0.0011706205 0.0013022934 + -0.0001633622 -0.0000013658 0.0000386096 + -0.0002410403 -0.0003233891 -0.0000920765 + 0.0001666794 0.0000711748 -0.0001014161 + 0.0001401126 0.0004079830 0.0000318342 + -0.0000425315 -0.0002576645 0.0003285506 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.171563e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0441642197 -5.275e-05 N 4.383e-04 N 8.086e-04 N 1.084e-02 N 1.845e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1959 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5679e-01 4.1758e-01 3.5120e-01 ... 2.4000e-02 1.9706e-02 3.7656e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 4.8632e-03, Expected Delta-E: -2.6806e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.37e-03 <<< + >>> Purifying P... IDMP = 7.00e-06 <<< + >>> Purifying P... IDMP = 8.80e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013700898 -155.0441563032 25.9995355431 -14.9610247392 -155.0441563032 0.04 + 2 0.0004100690 -0.0000394890 25.9995356841 -14.9611196058 -155.0441957922 0.03 + 3 0.0001691788 -0.0000028064 25.9995355840 -14.9609375973 -155.0441985986 0.03 + 4 0.0000770395 -0.0000001018 25.9995355782 -14.9611394709 -155.0441987004 0.03 + 5 0.0000116171 -0.0000000488 25.9995355845 -14.9610415513 -155.0441987492 0.03 + 6 0.0000034160 -0.0000000252 25.9995355556 -14.9610612135 -155.0441987744 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0441987744 a.u. +CENTER OF MASS: {-0.098372, -0.604194, -0.094646} ANGS +DIPOLE MOMENT: {-0.585176, 1.541520, -0.986690} (|D| = 1.921528) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013118507 -0.0025669490 -0.0014443740 + 0.0003868567 0.0010790359 -0.0022546751 + -0.0000242465 -0.0002994974 0.0018076473 + 0.0009656881 0.0016578071 0.0016282344 + 0.0000061920 0.0000747550 0.0001289774 + -0.0000258550 0.0000294418 -0.0000601195 + 0.0001089972 0.0001182834 0.0000184416 + 0.0000331596 0.0001890511 -0.0000578856 + -0.0001389433 -0.0002819246 0.0002337495 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.165741e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0441987744 -3.455e-05 N 2.779e-04 Y 3.680e-04 Y 4.863e-03 N 8.665e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2891 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5745e-01 4.1897e-01 3.5547e-01 ... 2.3382e-02 8.8477e-03 2.9806e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 2.5036e-03, Expected Delta-E: -3.1638e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.87e-03 <<< + >>> Purifying P... IDMP = 4.83e-05 <<< + >>> Purifying P... IDMP = 4.02e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0050836880 -155.0438542988 25.9995187936 -14.9609895393 -155.0438542988 0.04 + 2 0.0011565569 -0.0003588743 25.9995176958 -14.9611928016 -155.0442131731 0.03 + 3 0.0005402874 -0.0000247183 25.9995168848 -14.9607976454 -155.0442378914 0.03 + 4 0.0002036059 -0.0000008441 25.9995169674 -14.9612949997 -155.0442387355 0.03 + 5 0.0000343399 -0.0000003145 25.9995169226 -14.9610197131 -155.0442390501 0.03 + 6 0.0000104684 -0.0000000194 25.9995169569 -14.9610830256 -155.0442390694 0.03 + 7 0.0000032381 +0.0000002657 25.9995168775 -14.9610674977 -155.0442388037 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0442388037 a.u. +CENTER OF MASS: {-0.102446, -0.606352, -0.099329} ANGS +DIPOLE MOMENT: {-0.561577, 1.570172, -0.960464} (|D| = 1.924396) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0018211864 -0.0031994111 -0.0019368132 + 0.0006568136 0.0009768777 -0.0013353802 + 0.0000948029 -0.0001210617 0.0014506683 + 0.0010039034 0.0019995873 0.0018186624 + 0.0002595118 0.0001701053 0.0000489330 + 0.0002036323 0.0003854236 0.0000375834 + 0.0000585264 0.0002514639 0.0001043231 + -0.0001616794 -0.0001973237 -0.0003159035 + -0.0002943217 -0.0002656553 0.0001279219 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.363374e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0442388037 -4.003e-05 N 6.561e-04 N 1.059e-03 N 2.504e-03 N 3.770e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2652 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5792e-01 4.1968e-01 3.5960e-01 ... 2.3548e-02 6.0154e-03 2.5362e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5308e-03, Expected Delta-E: -2.0725e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.09e-03 <<< + >>> Purifying P... IDMP = 4.84e-05 <<< + >>> Purifying P... IDMP = 4.03e-09 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0049534203 -155.0438750649 25.9995851063 -14.9609812825 -155.0438750649 0.04 + 2 0.0011226162 -0.0003653261 25.9995824604 -14.9611635893 -155.0442403910 0.03 + 3 0.0005136783 -0.0000254652 25.9995812730 -14.9608048794 -155.0442658562 0.03 + 4 0.0002025856 -0.0000008560 25.9995815058 -14.9612809391 -155.0442667122 0.03 + 5 0.0000360863 -0.0000002466 25.9995811205 -14.9610035531 -155.0442669588 0.03 + 6 0.0000123778 -0.0000000248 25.9995811664 -14.9610650069 -155.0442669836 0.03 + 7 0.0000039529 -0.0000002328 25.9995811789 -14.9610493728 -155.0442672164 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0442672164 a.u. +CENTER OF MASS: {-0.105762, -0.607416, -0.103510} ANGS +DIPOLE MOMENT: {-0.534239, 1.594147, -0.938904} (|D| = 1.925683) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0017974616 -0.0029719142 -0.0018708601 + 0.0006977865 0.0008350003 -0.0010044822 + 0.0000738250 -0.0001370011 0.0012937419 + 0.0009619179 0.0019384825 0.0017613344 + 0.0003364365 0.0001951567 -0.0000463096 + 0.0002124921 0.0003949550 0.0000979163 + 0.0000482610 0.0002807556 0.0000678341 + -0.0001871370 -0.0003308091 -0.0003904582 + -0.0003461155 -0.0002046179 0.0000912869 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.623758e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0442672164 -2.841e-05 N 6.917e-04 N 9.901e-04 N 1.531e-03 N 2.122e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3709 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5734e-01 4.1763e-01 3.5360e-01 ... 2.3656e-02 4.0695e-03 2.2258e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.9377e-03, Expected Delta-E: -2.1992e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.45e-03 <<< + >>> Purifying P... IDMP = 1.10e-04 <<< + >>> Purifying P... IDMP = 1.91e-08 <<< + >>> Purifying P... IDMP = 2.33e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0065396969 -155.0435283864 25.9997753569 -14.9609670179 -155.0435283864 0.04 + 2 0.0015556210 -0.0007151118 25.9997695326 -14.9610317623 -155.0442434982 0.03 + 3 0.0005846186 -0.0000503808 25.9997669907 -14.9607946426 -155.0442938790 0.03 + 4 0.0002728872 -0.0000014057 25.9997670897 -14.9612345878 -155.0442952846 0.03 + 5 0.0000567966 -0.0000005320 25.9997667134 -14.9609064590 -155.0442958166 0.03 + 6 0.0000195625 -0.0000000373 25.9997667872 -14.9609990102 -155.0442958538 0.03 + 7 0.0000060786 -0.0000000101 25.9997667630 -14.9609742380 -155.0442958640 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0442958640 a.u. +CENTER OF MASS: {-0.108975, -0.607654, -0.108889} ANGS +DIPOLE MOMENT: {-0.494358, 1.621855, -0.913575} (|D| = 1.925987) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013819655 -0.0021740094 -0.0013725054 + 0.0005688140 0.0007088358 -0.0011281394 + -0.0001110990 -0.0003860118 0.0013137326 + 0.0008648874 0.0016256260 0.0015296930 + 0.0002870275 0.0001531111 -0.0001650258 + 0.0000904103 0.0001744972 0.0001035808 + 0.0000710960 0.0002445555 -0.0000211685 + -0.0001074257 -0.0002722450 -0.0003073941 + -0.0002817457 -0.0000743555 0.0000472279 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.538557e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0442958640 -2.865e-05 N 3.937e-04 N 4.892e-04 N 2.938e-03 N 4.985e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3027 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5710e-01 4.1693e-01 3.5165e-01 ... 2.3320e-02 3.7836e-03 2.0431e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.8974e-03, Expected Delta-E: -1.2752e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.32e-03 <<< + >>> Purifying P... IDMP = 4.89e-05 <<< + >>> Purifying P... IDMP = 3.63e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0036135675 -155.0440543646 25.9998855722 -14.9609708524 -155.0440543646 0.04 + 2 0.0008941843 -0.0002406703 25.9998813086 -14.9609211286 -155.0442950349 0.03 + 3 0.0002326432 -0.0000173469 25.9998799377 -14.9609156400 -155.0443123818 0.03 + 4 0.0001206991 -0.0000004980 25.9998798521 -14.9610033502 -155.0443128798 0.03 + 5 0.0000312193 -0.0000000607 25.9998796398 -14.9609016741 -155.0443129405 0.03 + 6 0.0000120502 -0.0000000430 25.9998797095 -14.9609507908 -155.0443129834 0.03 + 7 0.0000034205 -0.0000002403 25.9998796991 -14.9609337262 -155.0443132237 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443132237 a.u. +CENTER OF MASS: {-0.109121, -0.606692, -0.111750} ANGS +DIPOLE MOMENT: {-0.473873, 1.632706, -0.902124} (|D| = 1.924607) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0010240397 -0.0016549941 -0.0009594709 + 0.0004906898 0.0008633609 -0.0015982284 + -0.0003093223 -0.0006310679 0.0015278265 + 0.0007978600 0.0014143629 0.0013789530 + 0.0001621929 0.0000818243 -0.0001876162 + -0.0000450935 -0.0000471003 0.0000371112 + 0.0000720991 0.0000923801 -0.0000813693 + 0.0000079006 -0.0001283777 -0.0001414119 + -0.0001522864 0.0000096157 0.0000242037 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0443132237 -1.736e-05 N 1.795e-04 Y 2.019e-04 Y 1.897e-03 N 2.951e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3613 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5725e-01 4.1800e-01 3.5377e-01 ... 1.9622e-02 4.3936e-03 1.8905e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9267e-03, Expected Delta-E: -1.1951e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.29e-03 <<< + >>> Purifying P... IDMP = 3.59e-05 <<< + >>> Purifying P... IDMP = 2.47e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026376885 -155.0441818445 25.9999202089 -14.9610506616 -155.0441818445 0.04 + 2 0.0007151933 -0.0001366674 25.9999170433 -14.9608339720 -155.0443185119 0.03 + 3 0.0001311138 -0.0000101517 25.9999164756 -14.9611302025 -155.0443286636 0.03 + 4 0.0001563949 -0.0000002940 25.9999161830 -14.9607626473 -155.0443289576 0.03 + 5 0.0000185262 -0.0000000966 25.9999162700 -14.9609609123 -155.0443290541 0.03 + 6 0.0000058673 -0.0000000538 25.9999162028 -14.9609569220 -155.0443291079 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443291079 a.u. +CENTER OF MASS: {-0.106599, -0.604818, -0.113054} ANGS +DIPOLE MOMENT: {-0.468793, 1.632766, -0.899269} (|D| = 1.922076) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0007444422 -0.0014235474 -0.0007615992 + 0.0004767217 0.0012428330 -0.0022035157 + -0.0004664180 -0.0007918585 0.0018329978 + 0.0007654066 0.0013202689 0.0013386462 + -0.0000037438 -0.0000285144 -0.0001192959 + -0.0001497923 -0.0002362222 -0.0000528930 + 0.0000278707 -0.0001184223 -0.0001087806 + 0.0001143340 0.0000385621 0.0000661025 + -0.0000199422 -0.0000030933 0.0000083402 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0443291079 -1.588e-05 N 3.793e-04 N 5.867e-04 N 1.927e-03 N 3.750e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3291 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5734e-01 4.1918e-01 3.5664e-01 ... 1.2341e-02 4.4771e-03 1.8390e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.7042e-03, Expected Delta-E: -8.2100e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.46e-03 <<< + >>> Purifying P... IDMP = 2.63e-05 <<< + >>> Purifying P... IDMP = 1.28e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022922327 -155.0442378743 25.9999093549 -14.9611019190 -155.0442378743 0.04 + 2 0.0005737253 -0.0000947942 25.9999080266 -14.9608668642 -155.0443326684 0.03 + 3 0.0002077261 -0.0000070335 25.9999079817 -14.9612621285 -155.0443397019 0.03 + 4 0.0001293092 -0.0000002544 25.9999077002 -14.9608672774 -155.0443399562 0.03 + 5 0.0000101717 -0.0000001057 25.9999078232 -14.9610267418 -155.0443400620 0.03 + 6 0.0000035620 +0.0000002001 25.9999078180 -14.9610175172 -155.0443398619 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443398619 a.u. +CENTER OF MASS: {-0.103095, -0.603277, -0.113420} ANGS +DIPOLE MOMENT: {-0.475644, 1.629758, -0.898920} (|D| = 1.921043) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0007899405 -0.0016429034 -0.0009984842 + 0.0005031758 0.0014617656 -0.0024236427 + -0.0004911595 -0.0008270050 0.0019458223 + 0.0007999025 0.0013994667 0.0014646567 + -0.0000649828 -0.0000862782 -0.0000148172 + -0.0001323068 -0.0002283803 -0.0000803925 + -0.0000042080 -0.0001775869 -0.0000680980 + 0.0001173384 0.0001170198 0.0001489000 + 0.0000621808 -0.0000160950 0.0000260577 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0443398619 -1.075e-05 N 3.826e-04 N 5.621e-04 N 1.704e-03 N 2.934e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3099 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5731e-01 4.1752e-01 3.5307e-01 ... 9.9506e-03 4.4451e-03 1.8167e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2598e-03, Expected Delta-E: -4.0712e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.99e-03 <<< + >>> Purifying P... IDMP = 1.19e-05 <<< + >>> Purifying P... IDMP = 2.97e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014998573 -155.0443054259 25.9999068765 -14.9610855871 -155.0443054259 0.04 + 2 0.0003568473 -0.0000369084 25.9999066905 -14.9609628631 -155.0443423343 0.03 + 3 0.0001417704 -0.0000028012 25.9999069099 -14.9612123053 -155.0443451355 0.03 + 4 0.0000788766 -0.0000000973 25.9999067526 -14.9609615961 -155.0443452328 0.03 + 5 0.0000053878 -0.0000000503 25.9999068864 -14.9610640767 -155.0443452831 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443452831 a.u. +CENTER OF MASS: {-0.100561, -0.602612, -0.113666} ANGS +DIPOLE MOMENT: {-0.485431, 1.628863, -0.896655} (|D| = 1.921673) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0010322306 -0.0020383549 -0.0013576882 + 0.0005696683 0.0014099563 -0.0022058138 + -0.0004053904 -0.0007420123 0.0018657780 + 0.0008402432 0.0015370224 0.0016131609 + -0.0000371258 -0.0000552566 0.0000311440 + -0.0000493498 -0.0000834217 -0.0000443836 + -0.0000054121 -0.0000869394 -0.0000173964 + 0.0000429519 0.0000672845 0.0000981218 + 0.0000766396 -0.0000082738 0.0000170759 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0443452831 -5.421e-06 N 1.669e-04 Y 2.290e-04 Y 1.260e-03 N 1.974e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3316 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5691e-01 4.1439e-01 3.5069e-01 ... 9.8556e-03 4.6788e-03 1.8016e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.8479e-04, Expected Delta-E: -1.1083e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.16e-03 <<< + >>> Purifying P... IDMP = 1.80e-06 <<< + >>> Purifying P... IDMP = 5.26e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003867306 -155.0443427286 25.9999138154 -14.9610813138 -155.0443427286 0.04 + 2 0.0000965377 -0.0000029336 25.9999143520 -14.9610605808 -155.0443456622 0.03 + 3 0.0000355736 -0.0000001747 25.9999144722 -14.9611143754 -155.0443458370 0.03 + 4 0.0000209260 -0.0000000331 25.9999145095 -14.9610526467 -155.0443458701 0.03 + 5 0.0000035760 -0.0000000953 25.9999145057 -14.9610850653 -155.0443459654 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443459654 a.u. +CENTER OF MASS: {-0.099787, -0.602579, -0.113745} ANGS +DIPOLE MOMENT: {-0.492064, 1.628696, -0.894772} (|D| = 1.922341) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0011669345 -0.0022306897 -0.0014766897 + 0.0005841402 0.0012824981 -0.0019894160 + -0.0003221972 -0.0006317202 0.0017865979 + 0.0008468132 0.0015971457 0.0016502384 + 0.0000037720 -0.0000108029 0.0000147352 + 0.0000028308 0.0000035789 -0.0000140271 + 0.0000013119 -0.0000148056 0.0000074366 + 0.0000065012 0.0000105213 0.0000170504 + 0.0000437559 -0.0000057190 0.0000040759 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0443459654 -6.822e-07 Y 3.286e-05 Y 5.390e-05 Y 6.848e-04 Y 1.095e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0443459654 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 26/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 4.468043 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.499e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397729e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0443459654 - - 3.286e-05 Y 5.390e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7715e-02, Expected Delta-E: -9.2267e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.01e-03 <<< + >>> Purifying P... IDMP = 6.00e-05 <<< + >>> Purifying P... IDMP = 7.50e-09 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0089326749 -155.0435468390 25.9996962465 -14.9611829352 -155.0435468390 0.04 + 2 0.0022725181 -0.0008986049 25.9997020280 -14.9607634059 -155.0444454440 0.03 + 3 0.0004976312 -0.0000674047 25.9997039551 -14.9614950002 -155.0445128486 0.03 + 4 0.0003595361 -0.0000018750 25.9997036024 -14.9605734010 -155.0445147236 0.03 + 5 0.0000309700 -0.0000007397 25.9997038629 -14.9610604379 -155.0445154633 0.03 + 6 0.0000137562 -0.0000000411 25.9997038784 -14.9610213446 -155.0445155044 0.03 + 7 0.0000043629 +0.0000000363 25.9997039059 -14.9610291426 -155.0445154681 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0445154681 a.u. +CENTER OF MASS: {-0.098550, -0.602200, -0.106694} ANGS +DIPOLE MOMENT: {-0.516076, 1.614207, -0.912178} (|D| = 1.924595) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002666330 -0.0000073895 -0.0003912412 + 0.0002928634 -0.0001136430 0.0010557144 + 0.0001163386 0.0001572131 0.0003558286 + 0.0003290848 0.0005818550 0.0004771939 + 0.0002626055 0.0002498480 -0.0007189157 + -0.0005462952 -0.0005963406 0.0003805567 + 0.0004324939 0.0008831093 0.0000310781 + -0.0005185425 -0.0009310540 -0.0010738163 + -0.0001019149 -0.0002236006 -0.0001163973 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.468054e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0445154681 -1.702e-04 N 8.813e-04 N 1.186e-03 N 1.781e-02 N 3.185e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.8445 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5558e-01 4.1523e-01 3.4700e-01 ... 4.9743e-02 2.3000e-02 8.2901e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4601e-02, Expected Delta-E: -8.3298e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.01e-03 <<< + >>> Purifying P... IDMP = 4.56e-05 <<< + >>> Purifying P... IDMP = 4.62e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0084186766 -155.0439453179 25.9996365229 -14.9610159566 -155.0439453179 0.04 + 2 0.0017743170 -0.0006487066 25.9996377735 -14.9610614368 -155.0445940245 0.03 + 3 0.0002311779 -0.0000490839 25.9996378417 -14.9611004471 -155.0446431084 0.03 + 4 0.0001352698 -0.0000013176 25.9996374856 -14.9609631113 -155.0446444260 0.03 + 5 0.0000334839 -0.0000001709 25.9996377133 -14.9610961220 -155.0446445969 0.03 + 6 0.0000091901 +0.0000000195 25.9996375990 -14.9610418580 -155.0446445774 0.03 + 7 0.0000029875 -0.0000002359 25.9996375639 -14.9610618144 -155.0446448133 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0446448133 a.u. +CENTER OF MASS: {-0.097740, -0.602081, -0.103533} ANGS +DIPOLE MOMENT: {-0.535097, 1.598051, -0.927302} (|D| = 1.923534) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003164197 0.0010675705 0.0003887070 + 0.0001682561 -0.0003152123 0.0008657270 + 0.0000251437 -0.0002622231 0.0003628731 + 0.0001953317 0.0000902144 0.0002318241 + 0.0000544032 0.0002158640 -0.0011027070 + -0.0007164177 -0.0010237016 0.0003651697 + 0.0004808448 0.0009707570 -0.0002525129 + -0.0004644396 -0.0005852154 -0.0010642953 + -0.0000595389 -0.0001580474 0.0002052137 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.137071e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0446448133 -1.293e-04 N 9.660e-04 N 1.103e-03 N 1.460e-02 N 2.340e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5528 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.2275e-01 4.6491e-01 3.9574e-01 ... 4.9333e-02 2.3016e-02 9.3854e-05 +-=# Hessian smallest eigenvalue is 9.38541e-05, adding 6.14593e-06 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.6511e-02, Expected Delta-E: -1.3363e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.26e-03 <<< + >>> Purifying P... IDMP = 7.95e-05 <<< + >>> Purifying P... IDMP = 1.32e-08 <<< + >>> Purifying P... IDMP = 1.78e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0089158151 -155.0440575937 25.9996216926 -14.9609908923 -155.0440575937 0.04 + 2 0.0018637259 -0.0006817564 25.9996221052 -14.9613882613 -155.0447393501 0.03 + 3 0.0003337437 -0.0000510685 25.9996218178 -14.9609469540 -155.0447904187 0.03 + 4 0.0002416258 -0.0000014520 25.9996217865 -14.9615169171 -155.0447918707 0.03 + 5 0.0000450016 -0.0000001972 25.9996216425 -14.9611585218 -155.0447920679 0.03 + 6 0.0000104995 -0.0000000247 25.9996216702 -14.9611996620 -155.0447920927 0.03 + 7 0.0000037935 -0.0000001619 25.9996216966 -14.9612053449 -155.0447922545 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0447922545 a.u. +CENTER OF MASS: {-0.097104, -0.602277, -0.103243} ANGS +DIPOLE MOMENT: {-0.554076, 1.579220, -0.941189} (|D| = 1.920097) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006525822 0.0011513374 0.0009915003 + 0.0000772311 0.0003774701 -0.0018907846 + -0.0004344851 -0.0015871998 0.0015405456 + 0.0003714408 0.0001250383 0.0005869588 + -0.0005226985 -0.0000325816 -0.0010542284 + -0.0006032719 -0.0013607426 -0.0000132554 + 0.0002161858 0.0004024517 -0.0007563688 + 0.0001016549 0.0007714906 -0.0002682949 + 0.0001413609 0.0001527372 0.0008639250 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.125526e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0447922545 -1.474e-04 N 1.485e-03 N 2.494e-03 N 1.651e-02 N 2.368e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1033 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.5199e-01 4.7538e-01 3.9830e-01 ... 4.6323e-02 2.2905e-02 8.4717e-05 +-=# Hessian smallest eigenvalue is 8.47170e-05, adding 1.52830e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 9.4067e-03, Expected Delta-E: -6.7088e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.87e-03 <<< + >>> Purifying P... IDMP = 1.43e-05 <<< + >>> Purifying P... IDMP = 4.17e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0045977706 -155.0446750030 25.9996089807 -14.9612070293 -155.0446750030 0.04 + 2 0.0010361092 -0.0001821883 25.9996094654 -14.9612665167 -155.0448571914 0.03 + 3 0.0001625248 -0.0000136303 25.9996092732 -14.9611542745 -155.0448708216 0.03 + 4 0.0000629991 -0.0000004389 25.9996092346 -14.9612875566 -155.0448712605 0.03 + 5 0.0000207342 -0.0000000195 25.9996092105 -14.9611814962 -155.0448712800 0.03 + 6 0.0000053750 -0.0000001156 25.9996091672 -14.9612167021 -155.0448713956 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0448713956 a.u. +CENTER OF MASS: {-0.096661, -0.602361, -0.103670} ANGS +DIPOLE MOMENT: {-0.566299, 1.570325, -0.944631} (|D| = 1.918057) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004961806 0.0006473078 0.0008835083 + 0.0000530620 0.0006936550 -0.0029173574 + -0.0005505341 -0.0017959572 0.0020003716 + 0.0005356631 0.0003831702 0.0008770637 + -0.0006436648 -0.0000922148 -0.0009170074 + -0.0004760632 -0.0013331840 -0.0001253529 + 0.0001895616 0.0002628381 -0.0007336992 + 0.0002489326 0.0011487326 0.0000178261 + 0.0001468587 0.0000856569 0.0009146542 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.902510e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0448713956 -7.914e-05 N 1.620e-03 N 2.654e-03 N 9.407e-03 N 1.445e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1797 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8459e-01 4.4247e-01 3.8671e-01 ... 3.0494e-02 2.0791e-02 5.6301e-05 +-=# Hessian smallest eigenvalue is 5.63012e-05, adding 4.36988e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1764e-02, Expected Delta-E: -7.4820e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.20e-03 <<< + >>> Purifying P... IDMP = 2.38e-05 <<< + >>> Purifying P... IDMP = 9.01e-10 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0036807637 -155.0447940594 25.9995405658 -14.9614105759 -155.0447940594 0.04 + 2 0.0010087685 -0.0001544526 25.9995409216 -14.9613784294 -155.0449485120 0.03 + 3 0.0001521306 -0.0000116274 25.9995411047 -14.9613005588 -155.0449601393 0.03 + 4 0.0000635110 -0.0000004133 25.9995411549 -14.9613883623 -155.0449605527 0.03 + 5 0.0000268092 +0.0000000046 25.9995409807 -14.9613098558 -155.0449605481 0.03 + 6 0.0000047535 +0.0000001562 25.9995410640 -14.9613455920 -155.0449603919 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0449603919 a.u. +CENTER OF MASS: {-0.096293, -0.602778, -0.106738} ANGS +DIPOLE MOMENT: {-0.581385, 1.566773, -0.936541} (|D| = 1.915697) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0006437608 -0.0017556219 0.0001380229 + 0.0001864559 0.0013607193 -0.0042783060 + -0.0004575235 -0.0012427756 0.0027966059 + 0.0010855419 0.0014339656 0.0015441973 + -0.0004653812 -0.0000455509 -0.0004610001 + -0.0001919282 -0.0006879555 -0.0002961439 + 0.0001638772 -0.0000100142 -0.0003521711 + 0.0003356886 0.0011116695 0.0002968534 + -0.0000129642 -0.0001644348 0.0006119428 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.167526e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0449603919 -8.900e-05 N 1.159e-03 N 1.569e-03 N 1.176e-02 N 1.989e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1895 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6918e-01 4.2697e-01 3.7214e-01 ... 2.6122e-02 1.8497e-02 4.3507e-05 +-=# Hessian smallest eigenvalue is 4.35067e-05, adding 5.64933e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.8255e-03, Expected Delta-E: -4.4291e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.39e-03 <<< + >>> Purifying P... IDMP = 9.01e-06 <<< + >>> Purifying P... IDMP = 1.55e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012382682 -155.0449811118 25.9995088271 -14.9613016549 -155.0449811118 0.04 + 2 0.0003767413 -0.0000328568 25.9995090932 -14.9612511276 -155.0450139686 0.03 + 3 0.0000935564 -0.0000024472 25.9995091005 -14.9612355932 -155.0450164158 0.03 + 4 0.0000505574 -0.0000000748 25.9995091282 -14.9612829281 -155.0450164906 0.03 + 5 0.0000185600 +0.0000000196 25.9995089486 -14.9612313371 -155.0450164711 0.03 + 6 0.0000034744 +0.0000000518 25.9995089530 -14.9612568447 -155.0450164192 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450164192 a.u. +CENTER OF MASS: {-0.096598, -0.603424, -0.109413} ANGS +DIPOLE MOMENT: {-0.584359, 1.574607, -0.923523} (|D| = 1.916705) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0014967443 -0.0032202859 -0.0006614712 + 0.0004117907 0.0015847865 -0.0040132747 + -0.0002871945 -0.0008619879 0.0027493184 + 0.0013292869 0.0021813640 0.0018858899 + -0.0001588852 0.0000596712 -0.0001532770 + -0.0000527697 -0.0002140924 -0.0003027078 + 0.0001948174 0.0000687344 -0.0000657834 + 0.0002101242 0.0007251691 0.0001955023 + -0.0001504254 -0.0003233590 0.0003658016 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.143990e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0450164192 -5.603e-05 N 5.911e-04 N 1.028e-03 N 5.826e-03 N 1.001e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2650 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6633e-01 4.2479e-01 3.6430e-01 ... 2.3651e-02 1.2794e-02 3.4267e-05 +-=# Hessian smallest eigenvalue is 3.42672e-05, adding 6.57328e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.9546e-03, Expected Delta-E: -4.0635e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.79e-03 <<< + >>> Purifying P... IDMP = 3.10e-05 <<< + >>> Purifying P... IDMP = 1.83e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0028688975 -155.0449058899 25.9994840080 -14.9612442831 -155.0449058899 0.04 + 2 0.0007681901 -0.0001498107 25.9994838322 -14.9611627549 -155.0450557006 0.03 + 3 0.0002212813 -0.0000104850 25.9994837432 -14.9611658065 -155.0450661856 0.03 + 4 0.0001035019 -0.0000002629 25.9994839584 -14.9612456628 -155.0450664485 0.03 + 5 0.0000235143 -0.0000000364 25.9994837602 -14.9611496984 -155.0450664848 0.03 + 6 0.0000080229 +0.0000000433 25.9994838162 -14.9611955190 -155.0450664416 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450664416 a.u. +CENTER OF MASS: {-0.098172, -0.604249, -0.113095} ANGS +DIPOLE MOMENT: {-0.572593, 1.594306, -0.902054} (|D| = 1.919213) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0022957244 -0.0044625601 -0.0017556885 + 0.0006985838 0.0017072752 -0.0028423807 + -0.0000157490 -0.0003170232 0.0023978044 + 0.0015206631 0.0028082936 0.0021306876 + 0.0002295145 0.0001915538 0.0001590838 + -0.0000090677 0.0002729631 -0.0001271659 + 0.0002224434 0.0002383939 0.0002002113 + -0.0000304714 -0.0000384114 -0.0001902084 + -0.0003201898 -0.0004004827 0.0000276574 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.368834e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0450664416 -5.002e-05 N 5.423e-04 N 1.035e-03 N 3.955e-03 N 5.914e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2310 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7415e-01 4.3365e-01 3.7689e-01 ... 2.3177e-02 8.4715e-03 3.1222e-05 +-=# Hessian smallest eigenvalue is 3.12223e-05, adding 6.87777e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9929e-03, Expected Delta-E: -2.4929e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.87e-03 <<< + >>> Purifying P... IDMP = 3.04e-05 <<< + >>> Purifying P... IDMP = 1.65e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0032145210 -155.0448821011 25.9994652064 -14.9611501478 -155.0448821011 0.04 + 2 0.0008396069 -0.0002032228 25.9994643566 -14.9611227650 -155.0450853240 0.03 + 3 0.0002776266 -0.0000141530 25.9994641244 -14.9610636941 -155.0450994769 0.03 + 4 0.0001352741 -0.0000003878 25.9994644345 -14.9612335491 -155.0450998647 0.03 + 5 0.0000292532 -0.0000001284 25.9994643485 -14.9610849053 -155.0450999931 0.03 + 6 0.0000100925 -0.0000000785 25.9994643593 -14.9611358504 -155.0451000715 0.03 + 7 0.0000030437 +0.0000000193 25.9994642956 -14.9611211000 -155.0451000522 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0451000522 a.u. +CENTER OF MASS: {-0.100349, -0.604798, -0.116171} ANGS +DIPOLE MOMENT: {-0.550883, 1.612840, -0.885067} (|D| = 1.920434) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0025029707 -0.0046095545 -0.0023095970 + 0.0008397586 0.0017138506 -0.0019217946 + 0.0000896466 -0.0001708269 0.0020864443 + 0.0015410060 0.0029391291 0.0021647416 + 0.0004075994 0.0002204028 0.0002555042 + -0.0000370444 0.0004101662 0.0000485513 + 0.0002188915 0.0003452235 0.0002858100 + -0.0001845413 -0.0004658183 -0.0004587124 + -0.0003723439 -0.0003825703 -0.0001509481 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.647260e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0451000522 -3.361e-05 N 8.817e-04 N 1.446e-03 N 1.993e-03 N 3.962e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3483 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7581e-01 4.3159e-01 3.8154e-01 ... 2.2711e-02 5.0670e-03 2.7398e-05 +-=# Hessian smallest eigenvalue is 2.73979e-05, adding 7.26021e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.5369e-03, Expected Delta-E: -2.6983e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.43e-03 <<< + >>> Purifying P... IDMP = 8.91e-05 <<< + >>> Purifying P... IDMP = 1.27e-08 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0053561006 -155.0445205815 25.9994369838 -14.9611347019 -155.0445205815 0.04 + 2 0.0013569369 -0.0005719776 25.9994338126 -14.9611746677 -155.0450925591 0.03 + 3 0.0004809091 -0.0000397231 25.9994330598 -14.9609951672 -155.0451322822 0.03 + 4 0.0002403647 -0.0000010446 25.9994333680 -14.9613654673 -155.0451333268 0.03 + 5 0.0000482146 -0.0000003828 25.9994331400 -14.9610817018 -155.0451337096 0.03 + 6 0.0000174306 -0.0000000080 25.9994331774 -14.9611619255 -155.0451337176 0.03 + 7 0.0000055139 +0.0000000078 25.9994331862 -14.9611381884 -155.0451337098 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0451337098 a.u. +CENTER OF MASS: {-0.104155, -0.605332, -0.120946} ANGS +DIPOLE MOMENT: {-0.508820, 1.638886, -0.862071} (|D| = 1.920420) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0024149159 -0.0041713260 -0.0025683257 + 0.0009252571 0.0016949820 -0.0012823221 + 0.0000311486 -0.0003325848 0.0019076159 + 0.0014886645 0.0028303766 0.0021048693 + 0.0004554915 0.0001744684 0.0002267036 + -0.0000846284 0.0003448834 0.0002278871 + 0.0001654537 0.0003571153 0.0002523147 + -0.0002906765 -0.0007194954 -0.0006173837 + -0.0002757908 -0.0001784225 -0.0002513577 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.583822e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0451337098 -3.366e-05 N 9.538e-04 N 1.266e-03 N 2.537e-03 N 4.895e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2474 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6854e-01 4.2492e-01 3.6939e-01 ... 2.2412e-02 5.3903e-03 2.2920e-05 +-=# Hessian smallest eigenvalue is 2.29203e-05, adding 7.70797e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.7631e-03, Expected Delta-E: -1.4653e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.82e-03 <<< + >>> Purifying P... IDMP = 2.86e-05 <<< + >>> Purifying P... IDMP = 1.28e-09 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027827832 -155.0449906203 25.9994145231 -14.9611520084 -155.0449906203 0.04 + 2 0.0006805993 -0.0001514087 25.9994118681 -14.9612963640 -155.0451420290 0.03 + 3 0.0003167416 -0.0000104232 25.9994111647 -14.9610152348 -155.0451524522 0.03 + 4 0.0001389382 -0.0000003718 25.9994113735 -14.9613706990 -155.0451528240 0.03 + 5 0.0000200079 -0.0000001543 25.9994113027 -14.9611768326 -155.0451529783 0.03 + 6 0.0000095661 -0.0000000004 25.9994112922 -14.9612111995 -155.0451529787 0.03 + 7 0.0000032268 +0.0000000887 25.9994112824 -14.9612006617 -155.0451528900 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0451528900 a.u. +CENTER OF MASS: {-0.106146, -0.605309, -0.123632} ANGS +DIPOLE MOMENT: {-0.484215, 1.648430, -0.852978} (|D| = 1.918165) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021648930 -0.0036765232 -0.0021805167 + 0.0009481851 0.0017878343 -0.0017651515 + -0.0001682672 -0.0006455542 0.0021309099 + 0.0014393694 0.0026357640 0.0020160934 + 0.0002819247 0.0000793615 0.0001007429 + -0.0000774200 0.0001595059 0.0001950101 + 0.0000749402 0.0002014442 0.0001123022 + -0.0001986993 -0.0005005990 -0.0004289835 + -0.0001351397 -0.0000412322 -0.0001804072 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0451528900 -1.918e-05 N 5.708e-04 N 7.849e-04 N 1.763e-03 N 3.393e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3090 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6087e-01 4.2201e-01 3.5295e-01 ... 2.1929e-02 7.0644e-03 1.9271e-05 +-=# Hessian smallest eigenvalue is 1.92712e-05, adding 8.07288e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2523e-03, Expected Delta-E: -8.8354e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.43e-03 <<< + >>> Purifying P... IDMP = 7.96e-06 <<< + >>> Purifying P... IDMP = 9.56e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011154961 -155.0451354923 25.9993955268 -14.9612617909 -155.0451354923 0.04 + 2 0.0002866985 -0.0000258246 25.9993939495 -14.9613960092 -155.0451613169 0.03 + 3 0.0001625797 -0.0000018016 25.9993935949 -14.9611652524 -155.0451631185 0.03 + 4 0.0000570277 -0.0000000961 25.9993936807 -14.9613857661 -155.0451632146 0.03 + 5 0.0000095515 -0.0000000735 25.9993937396 -14.9613002178 -155.0451632881 0.03 + 6 0.0000045225 -0.0000000151 25.9993937738 -14.9613112166 -155.0451633033 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0451633033 a.u. +CENTER OF MASS: {-0.106647, -0.605030, -0.125061} ANGS +DIPOLE MOMENT: {-0.474174, 1.648855, -0.851347} (|D| = 1.915295) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0019258207 -0.0033971831 -0.0016183084 + 0.0009340503 0.0019400266 -0.0027127176 + -0.0003861079 -0.0009118446 0.0024782188 + 0.0014135110 0.0024888502 0.0019769861 + 0.0000619764 -0.0000019812 -0.0000269335 + -0.0000298272 -0.0000045829 0.0000358840 + -0.0000089723 0.0000008888 -0.0000153564 + -0.0000333352 -0.0000979872 -0.0000836162 + -0.0000254709 -0.0000161818 -0.0000341541 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0451633033 -1.041e-05 N 8.206e-05 Y 1.100e-04 Y 2.252e-03 N 3.186e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1786 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6007e-01 4.2276e-01 3.5355e-01 ... 2.1998e-02 7.4418e-03 1.8314e-05 +-=# Hessian smallest eigenvalue is 1.83140e-05, adding 8.16860e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.3161e-04, Expected Delta-E: -1.9893e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.51e-04 <<< + >>> Purifying P... IDMP = 3.77e-07 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002903759 -155.0451642356 25.9993928018 -14.9613387638 -155.0451642356 0.04 + 2 0.0000648105 -0.0000012200 25.9993926889 -14.9613474166 -155.0451654556 0.03 + 3 0.0000152534 -0.0000000810 25.9993926381 -14.9613330052 -155.0451655365 0.03 + 4 0.0000081508 -0.0000000020 25.9993926314 -14.9613504039 -155.0451655386 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0451655386 a.u. +CENTER OF MASS: {-0.106251, -0.604923, -0.125325} ANGS +DIPOLE MOMENT: {-0.475819, 1.648166, -0.851070} (|D| = 1.914987) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0019218774 -0.0034550171 -0.0015770716 + 0.0008991751 0.0019486370 -0.0029265234 + -0.0004074097 -0.0009558952 0.0025389434 + 0.0014160849 0.0025134111 0.0020097773 + 0.0000323504 -0.0000075629 -0.0000265880 + -0.0000026745 -0.0000061197 -0.0000101097 + -0.0000093526 -0.0000197976 -0.0000101106 + 0.0000027863 -0.0000058959 -0.0000053970 + -0.0000090856 -0.0000117542 0.0000070811 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0451655386 -2.235e-06 N 3.873e-05 Y 5.181e-05 Y 7.316e-04 Y 1.136e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1237 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6290e-01 4.2333e-01 3.5421e-01 ... 1.8865e-02 7.4015e-03 1.8324e-05 +-=# Hessian smallest eigenvalue is 1.83236e-05, adding 8.16764e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.6199e-04, Expected Delta-E: -1.2595e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.48e-04 <<< + >>> Purifying P... IDMP = 7.34e-07 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003885615 -155.0451635421 25.9993965121 -14.9613882949 -155.0451635421 0.04 + 2 0.0000965824 -0.0000025228 25.9993963786 -14.9613503777 -155.0451660649 0.03 + 3 0.0000382757 -0.0000002231 25.9993964488 -14.9614097733 -155.0451662880 0.03 + 4 0.0000197489 +0.0000000220 25.9993963283 -14.9613476540 -155.0451662660 0.03 + 5 0.0000026250 -0.0000001009 25.9993963397 -14.9613737411 -155.0451663669 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0451663669 a.u. +CENTER OF MASS: {-0.105563, -0.604712, -0.125502} ANGS +DIPOLE MOMENT: {-0.478934, 1.647271, -0.850499} (|D| = 1.914739) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0019253198 -0.0035363869 -0.0016074182 + 0.0008712943 0.0019461811 -0.0030232460 + -0.0004050322 -0.0009529962 0.0025740159 + 0.0014196523 0.0025413791 0.0020417151 + 0.0000128884 -0.0000077034 -0.0000139343 + 0.0000138362 0.0000048552 -0.0000240058 + -0.0000033126 -0.0000173984 -0.0000007673 + 0.0000194516 0.0000334004 0.0000361278 + -0.0000034594 -0.0000113242 0.0000175125 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0451663669 -8.283e-07 Y 4.352e-05 Y 6.674e-05 Y 4.620e-04 Y 7.429e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0451663669 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 27/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 4.607669 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.475e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398501e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0451663669 - - 4.352e-05 Y 6.674e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7703e-02, Expected Delta-E: -2.1014e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.86e-03 <<< + >>> Purifying P... IDMP = 4.64e-05 <<< + >>> Purifying P... IDMP = 4.18e-09 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0076282325 -155.0447271883 25.9994963232 -14.9613178691 -155.0447271883 0.04 + 2 0.0019925148 -0.0006831123 25.9994989588 -14.9610227842 -155.0454103006 0.03 + 3 0.0003640182 -0.0000515981 25.9994993010 -14.9615793121 -155.0454618987 0.03 + 4 0.0003190466 -0.0000014665 25.9994988732 -14.9608300092 -155.0454633652 0.03 + 5 0.0000247083 -0.0000005468 25.9994989577 -14.9612427146 -155.0454639120 0.03 + 6 0.0000111027 -0.0000000786 25.9994989362 -14.9612035237 -155.0454639906 0.04 + 7 0.0000033703 +0.0000002414 25.9994988668 -14.9612145517 -155.0454637493 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0454637493 a.u. +CENTER OF MASS: {-0.104548, -0.604462, -0.119450} ANGS +DIPOLE MOMENT: {-0.496485, 1.637805, -0.863396} (|D| = 1.916861) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0011864733 -0.0013034869 -0.0013475265 + 0.0005378947 0.0003826606 0.0001372159 + 0.0000999353 -0.0001854871 0.0010638817 + 0.0007830780 0.0016621093 0.0012305426 + 0.0002990613 0.0002063418 -0.0005799930 + -0.0003634911 -0.0004679522 0.0005882647 + 0.0004521956 0.0008173772 0.0000386990 + -0.0004812149 -0.0008905686 -0.0010180664 + -0.0001409838 -0.0002209934 -0.0001130208 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.474109e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0454637493 -2.982e-04 N 9.311e-04 N 1.454e-03 N 1.791e-02 N 3.201e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4191 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5514e-01 4.1553e-01 3.4775e-01 ... 4.9867e-02 2.3000e-02 7.0878e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4480e-02, Expected Delta-E: -1.6983e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.23e-03 <<< + >>> Purifying P... IDMP = 2.82e-05 <<< + >>> Purifying P... IDMP = 1.85e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0067163719 -155.0451644782 25.9995687213 -14.9613356991 -155.0451644782 0.04 + 2 0.0017611145 -0.0004750005 25.9995703683 -14.9613803932 -155.0456394787 0.03 + 3 0.0002388970 -0.0000363278 25.9995708366 -14.9614429703 -155.0456758065 0.03 + 4 0.0001815469 -0.0000009044 25.9995704483 -14.9612443134 -155.0456767109 0.03 + 5 0.0000283253 -0.0000002034 25.9995705417 -14.9614205892 -155.0456769144 0.03 + 6 0.0000085596 +0.0000002414 25.9995705743 -14.9613597723 -155.0456766730 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0456766730 a.u. +CENTER OF MASS: {-0.103811, -0.604214, -0.115684} ANGS +DIPOLE MOMENT: {-0.506993, 1.625639, -0.878637} (|D| = 1.916180) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0006975537 -0.0005209842 -0.0008555292 + 0.0004915805 0.0002589543 -0.0002135472 + -0.0000552853 -0.0004480609 0.0012200136 + 0.0007655038 0.0013489881 0.0010796089 + 0.0000729754 0.0000657280 -0.0007724442 + -0.0004949645 -0.0008636909 0.0006646305 + 0.0004287907 0.0008327042 -0.0002273577 + -0.0003864027 -0.0005816484 -0.0010062557 + -0.0001246417 -0.0000919844 0.0001108840 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.140679e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0456766730 -2.129e-04 N 9.299e-04 N 1.155e-03 N 1.448e-02 N 2.402e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2537 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.4804e-01 4.1547e-01 3.4636e-01 ... 2.3110e-02 1.3776e-03 -3.8845e-02 +-=# Hessian smallest eigenvalue is -3.88453e-02, adding 3.89453e-02 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.6675e-01, Expected Delta-E: -3.5445e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9296 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.77e-02 <<< + >>> Purifying P... IDMP = 1.46e-02 <<< + >>> Purifying P... IDMP = 3.53e-04 <<< + >>> Purifying P... IDMP = 2.18e-07 <<< + >>> Purifying P... IDMP = 9.59e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0373111353 -154.9827554925 25.9988627350 -14.9569070641 -154.9827554925 0.04 + 2 0.0120396021 -0.0301555157 25.9988790046 -14.9176485534 -155.0129110083 0.03 + 3 0.0137294638 -0.0016789996 25.9989048166 -14.9565674982 -155.0145900079 0.03 + 4 0.0014881098 -0.0008313595 25.9989068162 -14.9338635631 -155.0154213674 0.03 + 5 0.0005058859 -0.0000342488 25.9989125715 -14.9343286887 -155.0154556162 0.03 + 6 0.0001261569 -0.0000029555 25.9989136348 -14.9350108531 -155.0154585718 0.03 + 7 0.0000295345 -0.0000002562 25.9989142421 -14.9348169960 -155.0154588280 0.03 + 8 0.0000095178 +0.0000004788 25.9989144039 -14.9348337064 -155.0154583492 0.03 + 9 0.0000023690 -0.0000000227 25.9989144517 -14.9348317620 -155.0154583719 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0154583719 a.u. +CENTER OF MASS: {-0.102030, -0.618840, -0.091499} ANGS +DIPOLE MOMENT: {-0.506040, 1.499494, -1.061839} (|D| = 1.905797) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0517851651 -0.0588267460 -0.0038400435 + 0.0075645500 -0.0025371042 0.0116517466 + 0.0184640738 0.0453888022 -0.0072236406 + 0.0037782367 0.0297331109 0.0063486616 + 0.0266224562 0.0149561701 -0.0047293973 + 0.0050930441 0.0234505025 -0.0058158837 + 0.0116742383 0.0143122515 0.0248050909 + -0.0177095932 -0.0446641202 0.0052454402 + -0.0037018376 -0.0218128650 -0.0264419742 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.447212e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0154583719 3.022e-02 N 4.298e-02 N 6.311e-02 N 1.667e-01 N 2.632e-01 N +-=# Adjusting Trust Radius +-=# Step Quality: -85.2540 (Reject) +-=# Decreasing trust radius 2.0000e-01 -> 8.3373e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 8.3373e-02 +-=# Cartesian Step Size: 8.3572e-02, Expected Delta-E: -2.8279e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9301 (1033 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.14e-02 <<< + >>> Purifying P... IDMP = 3.97e-03 <<< + >>> Purifying P... IDMP = 2.79e-05 <<< + >>> Purifying P... IDMP = 1.62e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0214153789 -155.0310654479 25.9995617619 -14.9367990536 -155.0310654479 0.04 + 2 0.0050714806 -0.0069867786 25.9995622537 -14.9536227484 -155.0380522265 0.03 + 3 0.0051401094 -0.0004110783 25.9995565422 -14.9396999188 -155.0384633048 0.03 + 4 0.0009380185 -0.0001034956 25.9995587432 -14.9485710484 -155.0385668004 0.03 + 5 0.0002420895 -0.0000079811 25.9995572457 -14.9479333632 -155.0385747815 0.03 + 6 0.0000644027 -0.0000006735 25.9995573247 -14.9476764577 -155.0385754550 0.03 + 7 0.0000108179 -0.0000000555 25.9995572065 -14.9477494877 -155.0385755105 0.03 + 8 0.0000034538 -0.0000002414 25.9995571684 -14.9477406686 -155.0385757519 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0385757519 a.u. +CENTER OF MASS: {-0.101639, -0.611746, -0.102778} ANGS +DIPOLE MOMENT: {-0.514058, 1.568038, -0.980416} (|D| = 1.919431) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0238458903 -0.0301719927 -0.0077705105 + 0.0030239810 0.0012487180 0.0080807019 + 0.0103614243 0.0191514909 -0.0019078499 + 0.0013811771 0.0158253329 0.0034419195 + 0.0119003766 0.0074643357 -0.0001952606 + 0.0017928544 0.0120924494 0.0006230067 + 0.0065142707 0.0067092428 0.0134087292 + -0.0078839218 -0.0214456999 -0.0008249633 + -0.0032442727 -0.0108738764 -0.0148557777 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.213086e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0385757519 7.101e-03 N 2.094e-02 N 3.123e-02 N 8.357e-02 N 1.323e-01 N +-=# Adjusting Trust Radius +-=# Step Quality: -25.1104 (Reject) +-=# Decreasing trust radius 8.3373e-02 -> 4.1686e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.1686e-02 +-=# Cartesian Step Size: 4.1866e-02, Expected Delta-E: -1.9223e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.56e-02 <<< + >>> Purifying P... IDMP = 9.55e-04 <<< + >>> Purifying P... IDMP = 1.68e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0099771134 -155.0422589060 25.9994389692 -14.9499012401 -155.0422589060 0.04 + 2 0.0025644044 -0.0018169062 25.9994451388 -14.9577928453 -155.0440758122 0.03 + 3 0.0029648600 -0.0001054271 25.9994431107 -14.9505911215 -155.0441812392 0.03 + 4 0.0004436190 -0.0000319867 25.9994455551 -14.9551084269 -155.0442132259 0.03 + 5 0.0001058114 -0.0000020921 25.9994452467 -14.9548285302 -155.0442153179 0.03 + 6 0.0000356394 -0.0000001630 25.9994455169 -14.9546950216 -155.0442154809 0.03 + 7 0.0000052344 +0.0000000130 25.9994454119 -14.9547402782 -155.0442154679 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0442154679 a.u. +CENTER OF MASS: {-0.102336, -0.607830, -0.108364} ANGS +DIPOLE MOMENT: {-0.513438, 1.596344, -0.933881} (|D| = 1.919392) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0110602643 -0.0143761422 -0.0053681421 + 0.0014189560 0.0013549724 0.0043440965 + 0.0052651363 0.0081031940 -0.0000530601 + 0.0008463245 0.0083774608 0.0020843526 + 0.0054069360 0.0034587875 -0.0000709550 + 0.0003695188 0.0052063057 0.0016155619 + 0.0035294335 0.0034699722 0.0066796571 + -0.0037352845 -0.0104206825 -0.0016770613 + -0.0020407583 -0.0051738609 -0.0075544486 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.151618e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0442154679 1.461e-03 N 9.888e-03 N 1.389e-02 N 4.187e-02 N 6.531e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -7.6014 (Reject) +-=# Decreasing trust radius 4.1686e-02 -> 2.0843e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0843e-02 +-=# Cartesian Step Size: 2.0874e-02, Expected Delta-E: -1.3088e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.31e-02 <<< + >>> Purifying P... IDMP = 2.44e-04 <<< + >>> Purifying P... IDMP = 1.12e-07 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0050173870 -155.0449900566 25.9994810476 -14.9562204513 -155.0449900566 0.04 + 2 0.0012533641 -0.0004975907 25.9994841643 -14.9599476007 -155.0454876473 0.03 + 3 0.0015417572 -0.0000290946 25.9994832269 -14.9563659081 -155.0455167418 0.03 + 4 0.0002333932 -0.0000085312 25.9994844360 -14.9586342746 -155.0455252730 0.03 + 5 0.0000485494 -0.0000005840 25.9994844118 -14.9584712109 -155.0455258570 0.03 + 6 0.0000183322 -0.0000000366 25.9994844662 -14.9584079517 -155.0455258937 0.03 + 7 0.0000027465 -0.0000000433 25.9994844200 -14.9584326039 -155.0455259369 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0455259369 a.u. +CENTER OF MASS: {-0.102934, -0.605727, -0.111210} ANGS +DIPOLE MOMENT: {-0.512460, 1.609729, -0.907949} (|D| = 1.917867) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0049273846 -0.0064148440 -0.0029773195 + 0.0007185699 0.0008372959 0.0019546711 + 0.0023587770 0.0031327767 0.0006766150 + 0.0007297432 0.0044195570 0.0014141385 + 0.0023430960 0.0015090574 -0.0004450909 + -0.0002018544 0.0016904543 0.0013549795 + 0.0018964449 0.0020371206 0.0029439500 + -0.0018146426 -0.0048921090 -0.0014954557 + -0.0011027457 -0.0023193077 -0.0034264874 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.130662e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0455259369 1.507e-04 N 4.357e-03 N 5.308e-03 N 2.087e-02 N 3.090e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -1.1517 (Reject) +-=# Decreasing trust radius 2.0843e-02 -> 1.0422e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0422e-02 +-=# Cartesian Step Size: 1.0213e-02, Expected Delta-E: -8.9920e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.23e-03 <<< + >>> Purifying P... IDMP = 7.31e-05 <<< + >>> Purifying P... IDMP = 9.70e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0028905039 -155.0455969079 25.9995521558 -14.9593906296 -155.0455969079 0.04 + 2 0.0007271363 -0.0001706415 25.9995537222 -14.9613601866 -155.0457675494 0.03 + 3 0.0008715829 -0.0000101119 25.9995532185 -14.9594044448 -155.0457776613 0.03 + 4 0.0001379545 -0.0000027401 25.9995539984 -14.9606636146 -155.0457804014 0.03 + 5 0.0000256424 -0.0000001709 25.9995539243 -14.9605574704 -155.0457805724 0.03 + 6 0.0000100564 +0.0000002300 25.9995540543 -14.9605250413 -155.0457803424 0.03 + 7 0.0000017848 -0.0000001319 25.9995540096 -14.9605389625 -155.0457804743 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0457804743 a.u. +CENTER OF MASS: {-0.103374, -0.604518, -0.112818} ANGS +DIPOLE MOMENT: {-0.511564, 1.617561, -0.891970} (|D| = 1.916719) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0015892381 -0.0019652513 -0.0013043588 + 0.0003505267 0.0003100993 0.0006573935 + 0.0006526025 0.0006159603 0.0009468341 + 0.0006819195 0.0021282377 0.0010297727 + 0.0007143542 0.0004604972 -0.0008225254 + -0.0004705791 -0.0002537079 0.0009932207 + 0.0009629102 0.0013564339 0.0007709173 + -0.0008320585 -0.0018823159 -0.0012550783 + -0.0004704351 -0.0007699500 -0.0010161751 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.121027e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0457804743 -1.038e-04 N 1.558e-03 N 1.881e-03 N 1.021e-02 N 1.566e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1544 (Good) +-=# Increasing trust radius 1.0422e-02 -> 1.4738e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8478e-01 4.1643e-01 3.8448e-01 ... 4.0076e-02 2.2949e-02 3.9996e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4738e-02 +-=# Cartesian Step Size: 1.2091e-02, Expected Delta-E: -1.4486e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.01e-03 <<< + >>> Purifying P... IDMP = 3.57e-05 <<< + >>> Purifying P... IDMP = 2.35e-09 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0048399186 -155.0456798318 25.9995501313 -14.9606342232 -155.0456798318 0.04 + 2 0.0014137255 -0.0002722020 25.9995503767 -14.9605667229 -155.0459520338 0.03 + 3 0.0002325432 -0.0000203042 25.9995509524 -14.9606461540 -155.0459723380 0.03 + 4 0.0001544466 -0.0000005490 25.9995506808 -14.9604578791 -155.0459728870 0.03 + 5 0.0000363845 -0.0000001582 25.9995507920 -14.9606216128 -155.0459730452 0.03 + 6 0.0000058470 -0.0000000403 25.9995508809 -14.9605649956 -155.0459730854 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0459730854 a.u. +CENTER OF MASS: {-0.102774, -0.604413, -0.111082} ANGS +DIPOLE MOMENT: {-0.515728, 1.604386, -0.908573} (|D| = 1.914559) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0017231678 -0.0032523032 -0.0003884033 + 0.0003211895 0.0013724798 -0.0022295955 + 0.0003268744 0.0000673028 0.0023426182 + 0.0011293476 0.0026044207 0.0011276665 + 0.0004682084 0.0003270516 -0.0007493195 + -0.0004189007 -0.0001606653 0.0006711801 + 0.0007936400 0.0009353558 0.0008473061 + -0.0004062136 -0.0011983306 -0.0005027490 + -0.0004909808 -0.0006953098 -0.0011187060 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.900579e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0459730854 -1.926e-04 N 1.023e-03 N 1.198e-03 N 1.209e-02 N 1.790e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3296 (Good) +-=# Increasing trust radius 1.4738e-02 -> 2.0843e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6876e-01 4.1613e-01 3.6041e-01 ... 3.9562e-02 2.2952e-02 1.3199e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0843e-02 +-=# Cartesian Step Size: 1.5943e-02, Expected Delta-E: -1.3104e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.82e-03 <<< + >>> Purifying P... IDMP = 8.25e-05 <<< + >>> Purifying P... IDMP = 1.05e-08 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0060420223 -155.0456330871 25.9995735133 -14.9613346937 -155.0456330871 0.04 + 2 0.0018431557 -0.0004351818 25.9995723951 -14.9617009355 -155.0460682690 0.03 + 3 0.0002997152 -0.0000325131 25.9995726447 -14.9615306952 -155.0461007821 0.03 + 4 0.0001900451 -0.0000009559 25.9995722125 -14.9615796217 -155.0461017379 0.03 + 5 0.0000528651 -0.0000002376 25.9995723592 -14.9616606122 -155.0461019755 0.03 + 6 0.0000115512 -0.0000000167 25.9995723466 -14.9615751224 -155.0461019921 0.03 + 7 0.0000035656 -0.0000001030 25.9995723508 -14.9616006839 -155.0461020951 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461020951 a.u. +CENTER OF MASS: {-0.102534, -0.605747, -0.108021} ANGS +DIPOLE MOMENT: {-0.514505, 1.594837, -0.929716} (|D| = 1.916401) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0025124810 -0.0054165618 -0.0004690201 + 0.0007054172 0.0024405368 -0.0048359525 + -0.0002259801 -0.0007523087 0.0037524795 + 0.0019042062 0.0037338023 0.0017970393 + 0.0000337808 -0.0000037166 -0.0001762812 + -0.0000501636 0.0000724207 -0.0001598143 + 0.0002334995 -0.0000525306 0.0001380301 + -0.0000011377 -0.0001401541 0.0000531391 + -0.0000871378 0.0001185120 -0.0000996236 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.165031e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0461020951 -1.290e-04 N 4.317e-04 N 7.473e-04 N 1.594e-02 N 2.576e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9845 (Good) +-=# Increasing trust radius 2.0843e-02 -> 2.9477e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6638e-01 4.1965e-01 3.5496e-01 ... 3.5375e-02 2.2965e-02 1.4780e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.9477e-02 +-=# Cartesian Step Size: 2.3904e-03, Expected Delta-E: -4.1615e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.96e-04 <<< + >>> Purifying P... IDMP = 9.66e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009086094 -155.0461364955 25.9995845449 -14.9613732718 -155.0461364955 0.04 + 2 0.0001937517 -0.0000077037 25.9995840112 -14.9613025047 -155.0461441992 0.03 + 3 0.0000350674 -0.0000005505 25.9995838772 -14.9613708596 -155.0461447496 0.03 + 4 0.0000248371 -0.0000000320 25.9995837895 -14.9612987616 -155.0461447817 0.03 + 5 0.0000068629 -0.0000001673 25.9995837775 -14.9613377502 -155.0461449489 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461449489 a.u. +CENTER OF MASS: {-0.102775, -0.606031, -0.107556} ANGS +DIPOLE MOMENT: {-0.512137, 1.593936, -0.931455} (|D| = 1.915861) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0025532091 -0.0052863590 -0.0007157706 + 0.0009362112 0.0024478814 -0.0044092294 + -0.0004210416 -0.0010221133 0.0034412754 + 0.0019860164 0.0037026669 0.0018721558 + 0.0000333653 0.0000029156 -0.0000812797 + -0.0000772763 0.0000432264 -0.0000974613 + 0.0001332703 0.0001127953 0.0000706413 + 0.0000308043 0.0001138383 0.0000169100 + -0.0000681419 -0.0001148511 -0.0000972372 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.072627e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0461449489 -4.285e-05 N 2.151e-04 Y 3.784e-04 Y 2.390e-03 N 3.724e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0298 (Good) +-=# Increasing trust radius 2.9477e-02 -> 4.1686e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7367e-01 5.1687e-01 3.5098e-01 ... 2.3208e-02 1.7609e-02 1.3187e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.1686e-02 +-=# Cartesian Step Size: 1.1869e-03, Expected Delta-E: -2.7182e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.64e-03 <<< + >>> Purifying P... IDMP = 3.28e-06 <<< + >>> Purifying P... IDMP = 2.28e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013018303 -155.0461562638 25.9996049876 -14.9612481833 -155.0461562638 0.04 + 2 0.0002528006 -0.0000166416 25.9996038845 -14.9612427289 -155.0461729054 0.03 + 3 0.0000533329 -0.0000011494 25.9996034897 -14.9612808433 -155.0461740548 0.03 + 4 0.0000304321 -0.0000000626 25.9996034268 -14.9612313697 -155.0461741174 0.03 + 5 0.0000068149 +0.0000000069 25.9996033972 -14.9612664191 -155.0461741105 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461741105 a.u. +CENTER OF MASS: {-0.103559, -0.606572, -0.106796} ANGS +DIPOLE MOMENT: {-0.505374, 1.595557, -0.932137} (|D| = 1.915746) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0026922776 -0.0048715199 -0.0014204744 + 0.0012207027 0.0022821981 -0.0036400857 + -0.0005092321 -0.0011457618 0.0030909770 + 0.0020163459 0.0035861260 0.0019898796 + 0.0000283831 0.0000310029 0.0000871557 + -0.0000823189 -0.0000683240 0.0000907777 + 0.0000141509 0.0001459960 -0.0001244930 + -0.0000003148 0.0002198733 -0.0001416989 + 0.0000045596 -0.0001795870 0.0000679601 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.296661e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0461741105 -2.916e-05 N 2.683e-04 Y 4.097e-04 Y 1.187e-03 Y 2.160e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0728 (Good) +-=# Increasing trust radius 4.1686e-02 -> 5.8953e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7031e-01 5.4206e-01 3.6489e-01 ... 2.3165e-02 1.0677e-02 1.1547e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.8953e-02 +-=# Cartesian Step Size: 9.9728e-04, Expected Delta-E: -1.6378e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.32e-03 <<< + >>> Purifying P... IDMP = 2.20e-06 <<< + >>> Purifying P... IDMP = 9.82e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011591093 -155.0461770908 25.9996253201 -14.9613437815 -155.0461770908 0.04 + 2 0.0002425735 -0.0000130473 25.9996244301 -14.9612953983 -155.0461901381 0.03 + 3 0.0000475254 -0.0000009062 25.9996241241 -14.9613589853 -155.0461910442 0.03 + 4 0.0000417279 -0.0000000193 25.9996239981 -14.9612772475 -155.0461910635 0.03 + 5 0.0000048972 -0.0000000432 25.9996241091 -14.9613250061 -155.0461911067 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461911067 a.u. +CENTER OF MASS: {-0.104351, -0.606993, -0.105962} ANGS +DIPOLE MOMENT: {-0.498961, 1.597044, -0.933766} (|D| = 1.916098) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0027417692 -0.0048493803 -0.0015691912 + 0.0012632280 0.0022690901 -0.0036023212 + -0.0004811340 -0.0010902054 0.0031287796 + 0.0020406657 0.0036007755 0.0019898108 + 0.0000183530 0.0000296171 0.0001351780 + -0.0000672309 -0.0000773507 0.0001175129 + -0.0000156483 0.0001088461 -0.0001162846 + -0.0000316105 0.0001356996 -0.0001606838 + 0.0000151480 -0.0001270903 0.0000772005 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.609535e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0461911067 -1.700e-05 N 2.880e-04 Y 4.942e-04 N 9.973e-04 Y 1.433e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0377 (Good) +-=# Increasing trust radius 5.8953e-02 -> 8.3373e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7122e-01 4.9352e-01 3.5616e-01 ... 2.3315e-02 5.6263e-03 1.1884e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 8.3373e-02 +-=# Cartesian Step Size: 1.0402e-03, Expected Delta-E: -1.0947e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.85e-03 <<< + >>> Purifying P... IDMP = 4.66e-06 <<< + >>> Purifying P... IDMP = 5.15e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0019805089 -155.0461694552 25.9996516319 -14.9614704161 -155.0461694552 0.04 + 2 0.0003964742 -0.0000308231 25.9996504933 -14.9614355417 -155.0462002783 0.03 + 3 0.0000673199 -0.0000021894 25.9996501307 -14.9614538117 -155.0462024677 0.03 + 4 0.0000306052 -0.0000000401 25.9996499968 -14.9614223848 -155.0462025078 0.03 + 5 0.0000096356 -0.0000000306 25.9996500586 -14.9614522270 -155.0462025384 0.03 + 6 0.0000022691 +0.0000001849 25.9996500551 -14.9614379192 -155.0462023535 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462023535 a.u. +CENTER OF MASS: {-0.105567, -0.607509, -0.105106} ANGS +DIPOLE MOMENT: {-0.489645, 1.600321, -0.934372} (|D| = 1.916724) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0026975884 -0.0048567393 -0.0014020277 + 0.0011943652 0.0022695942 -0.0038369231 + -0.0004287852 -0.0009900263 0.0032881564 + 0.0019927808 0.0036325074 0.0019058473 + 0.0000130453 0.0000073397 0.0000643241 + -0.0000337817 -0.0000698504 0.0000555903 + -0.0000004141 0.0000296159 -0.0000411883 + -0.0000514886 -0.0000050432 -0.0001029773 + 0.0000118639 -0.0000173966 0.0000691961 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.579633e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0462023535 -1.125e-05 N 1.500e-04 Y 3.138e-04 Y 1.040e-03 Y 2.273e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0274 (Good) +-=# Increasing trust radius 8.3373e-02 -> 1.1791e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7300e-01 5.0441e-01 3.5311e-01 ... 2.3369e-02 4.8645e-03 1.1910e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.1791e-01 +-=# Cartesian Step Size: 5.5496e-04, Expected Delta-E: -5.8466e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.27e-04 <<< + >>> Purifying P... IDMP = 5.44e-07 <<< + >>> Purifying P... IDMP = 6.09e-13 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006132808 -155.0462044785 25.9996588869 -14.9614633083 -155.0462044785 0.04 + 2 0.0001225835 -0.0000036199 25.9996584424 -14.9614661732 -155.0462080984 0.03 + 3 0.0000305699 -0.0000002896 25.9996584189 -14.9614338383 -155.0462083880 0.03 + 4 0.0000168684 +0.0000000086 25.9996583790 -14.9614784150 -155.0462083795 0.03 + 5 0.0000030142 -0.0000000411 25.9996583037 -14.9614511995 -155.0462084206 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462084206 a.u. +CENTER OF MASS: {-0.105956, -0.607640, -0.105098} ANGS +DIPOLE MOMENT: {-0.486934, 1.601824, -0.933537} (|D| = 1.916882) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0026517266 -0.0049306722 -0.0011690119 + 0.0011274743 0.0023089672 -0.0040286569 + -0.0004296289 -0.0009817741 0.0033628994 + 0.0019723362 0.0036490013 0.0018564530 + 0.0000137418 0.0000019480 -0.0000131503 + -0.0000197201 -0.0000391489 -0.0000029052 + 0.0000097798 0.0000204092 0.0000004324 + -0.0000184732 -0.0000181177 -0.0000440662 + -0.0000037841 -0.0000106161 0.0000380078 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0462084206 -6.067e-06 N 4.141e-05 Y 6.976e-05 Y 5.550e-04 Y 8.699e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0377 (Good) +-=# Increasing trust radius 1.1791e-01 -> 1.6675e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6927e-01 5.0581e-01 3.5372e-01 ... 2.3045e-02 4.3244e-03 1.2647e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.6675e-01 +-=# Cartesian Step Size: 3.7473e-04, Expected Delta-E: -3.5336e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.62e-04 <<< + >>> Purifying P... IDMP = 4.22e-07 <<< + >>> Purifying P... IDMP = 2.96e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004065117 -155.0462088043 25.9996625030 -14.9614393832 -155.0462088043 0.04 + 2 0.0001083212 -0.0000026675 25.9996623395 -14.9614624281 -155.0462114717 0.03 + 3 0.0000542828 -0.0000002042 25.9996623238 -14.9614041629 -155.0462116759 0.03 + 4 0.0000175156 -0.0000000048 25.9996623355 -14.9614634070 -155.0462116807 0.03 + 5 0.0000022475 -0.0000000256 25.9996622821 -14.9614385963 -155.0462117063 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462117063 a.u. +CENTER OF MASS: {-0.106126, -0.607674, -0.105509} ANGS +DIPOLE MOMENT: {-0.485883, 1.603555, -0.931254} (|D| = 1.916952) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0026125564 -0.0049678436 -0.0009986626 + 0.0010857048 0.0023359063 -0.0041445766 + -0.0004408832 -0.0009999181 0.0033915303 + 0.0019515541 0.0036540582 0.0018254211 + 0.0000134963 -0.0000052300 -0.0000732530 + -0.0000087303 -0.0000184791 -0.0000422063 + 0.0000184967 0.0000230187 0.0000217914 + 0.0000106482 -0.0000011406 0.0000009288 + -0.0000177284 -0.0000203693 0.0000190314 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0462117063 -3.286e-06 N 6.583e-05 Y 1.129e-04 Y 3.747e-04 Y 6.008e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9298 (Good) +-=# Increasing trust radius 1.6675e-01 -> 2.3581e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7052e-01 5.0171e-01 3.5872e-01 ... 1.3841e-02 3.3789e-03 1.2486e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 16 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.3581e-01 +-=# Cartesian Step Size: 3.4109e-04, Expected Delta-E: -2.3301e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.56e-04 <<< + >>> Purifying P... IDMP = 1.30e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007995040 -155.0462051309 25.9996651838 -14.9614137268 -155.0462051309 0.04 + 2 0.0002112290 -0.0000085188 25.9996650579 -14.9614639544 -155.0462136497 0.03 + 3 0.0000947369 -0.0000006487 25.9996651549 -14.9613637938 -155.0462142985 0.03 + 4 0.0000314119 -0.0000000234 25.9996651782 -14.9614668867 -155.0462143219 0.03 + 5 0.0000040003 -0.0000000189 25.9996652167 -14.9614229521 -155.0462143408 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462143408 a.u. +CENTER OF MASS: {-0.106265, -0.607678, -0.106485} ANGS +DIPOLE MOMENT: {-0.484844, 1.606799, -0.926412} (|D| = 1.917059) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0025842526 -0.0050035324 -0.0008726893 + 0.0010520331 0.0023639847 -0.0042203579 + -0.0004506001 -0.0010246759 0.0034008769 + 0.0019364893 0.0036551499 0.0018126194 + 0.0000165792 -0.0000094912 -0.0001208958 + 0.0000025380 0.0000025171 -0.0000723085 + 0.0000213591 0.0000263288 0.0000332254 + 0.0000394900 0.0000211800 0.0000377585 + -0.0000336344 -0.0000314613 0.0000017762 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 16 -155.0462143408 -2.634e-06 N 1.268e-04 Y 2.611e-04 Y 3.411e-04 Y 6.028e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1306 (Good) +-=# Increasing trust radius 2.3581e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7398e-01 5.0567e-01 3.6030e-01 ... 8.9635e-03 2.3881e-03 1.1963e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 17 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.7943e-04, Expected Delta-E: -1.6947e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.48e-03 <<< + >>> Purifying P... IDMP = 3.30e-06 <<< + >>> Purifying P... IDMP = 1.95e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013068941 -155.0461927873 25.9996659273 -14.9613773095 -155.0461927873 0.04 + 2 0.0003439499 -0.0000215380 25.9996658866 -14.9614625008 -155.0462143252 0.03 + 3 0.0001472122 -0.0000015552 25.9996658829 -14.9613098093 -155.0462158805 0.03 + 4 0.0000500846 -0.0000000631 25.9996659798 -14.9614695889 -155.0462159436 0.03 + 5 0.0000063578 -0.0000000372 25.9996660268 -14.9613997323 -155.0462159808 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462159808 a.u. +CENTER OF MASS: {-0.106330, -0.607622, -0.108220} ANGS +DIPOLE MOMENT: {-0.483586, 1.611997, -0.918305} (|D| = 1.917204) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0025872958 -0.0050345592 -0.0008556103 + 0.0010511255 0.0023955904 -0.0042324226 + -0.0004549963 -0.0010565983 0.0033844353 + 0.0019365567 0.0036575182 0.0018299810 + 0.0000198902 -0.0000127509 -0.0001284832 + 0.0000093334 0.0000238726 -0.0000784461 + 0.0000164775 0.0000249428 0.0000334868 + 0.0000553348 0.0000386371 0.0000583496 + -0.0000464213 -0.0000366494 -0.0000112938 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 17 -155.0462159808 -1.640e-06 N 1.459e-04 Y 3.129e-04 Y 2.794e-04 Y 4.225e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9677 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7418e-01 5.0881e-01 3.5560e-01 ... 7.4369e-03 1.9178e-03 1.1486e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 18 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.5566e-04, Expected Delta-E: -1.1532e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.47e-03 <<< + >>> Purifying P... IDMP = 2.96e-06 <<< + >>> Purifying P... IDMP = 1.64e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012296402 -155.0461979208 25.9996630421 -14.9613665644 -155.0461979208 0.04 + 2 0.0003228385 -0.0000184559 25.9996630933 -14.9614545293 -155.0462163767 0.03 + 3 0.0001292885 -0.0000013382 25.9996631223 -14.9613168268 -155.0462177149 0.03 + 4 0.0000474917 -0.0000000690 25.9996632752 -14.9614633822 -155.0462177839 0.03 + 5 0.0000054066 +0.0000000019 25.9996632254 -14.9613981976 -155.0462177820 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462177820 a.u. +CENTER OF MASS: {-0.106268, -0.607496, -0.109916} ANGS +DIPOLE MOMENT: {-0.482261, 1.616681, -0.910816} (|D| = 1.917242) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0026251612 -0.0050295356 -0.0010051086 + 0.0010937541 0.0024110519 -0.0041436286 + -0.0004504849 -0.0010689167 0.0033476097 + 0.0019536568 0.0036547434 0.0018764638 + 0.0000223638 -0.0000133450 -0.0000759093 + 0.0000055116 0.0000263465 -0.0000462319 + 0.0000035473 0.0000151524 0.0000184126 + 0.0000401821 0.0000317830 0.0000405363 + -0.0000433710 -0.0000272745 -0.0000121454 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 18 -155.0462177820 -1.801e-06 N 8.946e-05 Y 1.925e-04 Y 3.557e-04 Y 6.768e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.5618 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7082e-01 5.0536e-01 3.5432e-01 ... 6.7612e-03 1.9876e-03 1.1106e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 19 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.2951e-04, Expected Delta-E: -6.2730e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.99e-04 <<< + >>> Purifying P... IDMP = 6.04e-07 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004796036 -155.0462155458 25.9996586582 -14.9613983134 -155.0462155458 0.04 + 2 0.0001359113 -0.0000027966 25.9996586195 -14.9614369504 -155.0462183424 0.03 + 3 0.0000404782 -0.0000002077 25.9996586467 -14.9613905000 -155.0462185500 0.03 + 4 0.0000199986 -0.0000000457 25.9996588056 -14.9614444288 -155.0462185957 0.03 + 5 0.0000038776 +0.0000001629 25.9996587481 -14.9614180760 -155.0462184328 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0462184328 a.u. +CENTER OF MASS: {-0.106154, -0.607384, -0.110572} ANGS +DIPOLE MOMENT: {-0.481255, 1.618239, -0.908367} (|D| = 1.917142) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0026583429 -0.0049966247 -0.0011726027 + 0.0011372420 0.0024058064 -0.0040464022 + -0.0004435189 -0.0010538795 0.0033240937 + 0.0019681202 0.0036473532 0.0019125946 + 0.0000214394 -0.0000132828 -0.0000173384 + -0.0000028291 0.0000115165 -0.0000075417 + -0.0000063653 0.0000025145 0.0000031306 + 0.0000126915 0.0000088496 0.0000070992 + -0.0000284353 -0.0000122536 -0.0000030322 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 19 -155.0462184328 -6.509e-07 Y 2.029e-05 Y 3.268e-05 Y 4.295e-04 Y 9.085e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0462184328 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 28/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 4.747296 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.453e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397094e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0462184328 - - 2.029e-05 Y 3.268e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7676e-02, Expected Delta-E: -3.1628e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.49e-03 <<< + >>> Purifying P... IDMP = 5.36e-05 <<< + >>> Purifying P... IDMP = 4.33e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0068510533 -155.0460839063 25.9996938296 -14.9613415219 -155.0460839063 0.04 + 2 0.0020859750 -0.0005115708 25.9996947236 -14.9612192903 -155.0465954771 0.03 + 3 0.0002637571 -0.0000388739 25.9996944671 -14.9615866975 -155.0466343510 0.03 + 4 0.0002652912 -0.0000010325 25.9996940869 -14.9610386125 -155.0466353835 0.03 + 5 0.0000206500 -0.0000003630 25.9996942029 -14.9613696840 -155.0466357465 0.03 + 6 0.0000091018 -0.0000002097 25.9996941889 -14.9613309181 -155.0466359562 0.03 + 7 0.0000042878 +0.0000001638 25.9996941770 -14.9613406444 -155.0466357924 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0466357924 a.u. +CENTER OF MASS: {-0.105657, -0.606935, -0.105707} ANGS +DIPOLE MOMENT: {-0.491554, 1.611797, -0.915799} (|D| = 1.917864) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0019462558 -0.0029157562 -0.0011690873 + 0.0007348830 0.0008122000 -0.0007499721 + 0.0000308239 -0.0005376495 0.0016747899 + 0.0013578315 0.0029071063 0.0013037046 + 0.0002858968 0.0000565302 -0.0006162262 + -0.0003299679 -0.0001672719 0.0005169716 + 0.0004860572 0.0008499671 0.0000315319 + -0.0005016615 -0.0008348017 -0.0008909724 + -0.0001176028 -0.0001703194 -0.0001007357 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.469686e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0466357924 -4.180e-04 N 9.507e-04 N 1.684e-03 N 1.778e-02 N 3.171e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3216 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5478e-01 4.1548e-01 3.4814e-01 ... 4.9961e-02 2.3004e-02 6.0252e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4476e-02, Expected Delta-E: -2.4868e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.22e-03 <<< + >>> Purifying P... IDMP = 2.53e-05 <<< + >>> Purifying P... IDMP = 1.45e-09 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0063565279 -155.0465007297 25.9996940503 -14.9616218824 -155.0465007297 0.04 + 2 0.0019076053 -0.0003825955 25.9996934757 -14.9617456892 -155.0468833252 0.03 + 3 0.0002537526 -0.0000292607 25.9996931676 -14.9617352992 -155.0469125859 0.03 + 4 0.0001554663 -0.0000007835 25.9996929489 -14.9616392716 -155.0469133694 0.03 + 5 0.0000293004 -0.0000001476 25.9996929662 -14.9617593231 -155.0469135170 0.03 + 6 0.0000080002 +0.0000000595 25.9996929994 -14.9616978925 -155.0469134576 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0469134576 a.u. +CENTER OF MASS: {-0.105374, -0.606211, -0.102710} ANGS +DIPOLE MOMENT: {-0.495648, 1.599611, -0.928733} (|D| = 1.914932) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0015656676 -0.0023042021 -0.0005161078 + 0.0006835807 0.0007587473 -0.0011111089 + -0.0001156062 -0.0006870490 0.0019048888 + 0.0013387216 0.0025167223 0.0009689195 + 0.0000489703 -0.0000591007 -0.0007363462 + -0.0003666007 -0.0003929722 0.0005087139 + 0.0003935577 0.0007640387 -0.0002452768 + -0.0003538827 -0.0006338117 -0.0008491764 + -0.0000630748 0.0000376291 0.0000754907 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.138522e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0469134576 -2.777e-04 N 7.861e-04 N 1.219e-03 N 1.448e-02 N 2.452e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1166 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5606e-01 4.1757e-01 3.5448e-01 ... 4.9871e-02 2.3034e-02 1.9190e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.5885e-02, Expected Delta-E: -2.0058e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.77e-03 <<< + >>> Purifying P... IDMP = 4.52e-05 <<< + >>> Purifying P... IDMP = 3.60e-09 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0067523041 -155.0466869098 25.9996730235 -14.9619404903 -155.0466869098 0.04 + 2 0.0019705469 -0.0004038563 25.9996720015 -14.9620161811 -155.0470907661 0.03 + 3 0.0002893524 -0.0000301852 25.9996721035 -14.9619532809 -155.0471209513 0.03 + 4 0.0001515411 -0.0000008331 25.9996718893 -14.9619192386 -155.0471217844 0.03 + 5 0.0000425887 -0.0000001266 25.9996718895 -14.9620108389 -155.0471219110 0.03 + 6 0.0000083060 -0.0000000067 25.9996718702 -14.9619453866 -155.0471219177 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0471219177 a.u. +CENTER OF MASS: {-0.104513, -0.605300, -0.102032} ANGS +DIPOLE MOMENT: {-0.500772, 1.582180, -0.944188} (|D| = 1.909334) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0017467693 -0.0031986612 0.0002495551 + 0.0009079499 0.0018960805 -0.0037123691 + -0.0005887800 -0.0010593402 0.0031329157 + 0.0016075961 0.0027630105 0.0009733209 + -0.0002287414 -0.0001317370 -0.0004034653 + -0.0001534173 -0.0005450733 0.0000547193 + 0.0000585027 0.0001491070 -0.0002602618 + 0.0001290788 0.0001217602 -0.0001685238 + 0.0000145781 0.0000048516 0.0001341068 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.122414e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0471219177 -2.085e-04 N 5.588e-04 N 9.765e-04 N 1.589e-02 N 2.341e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0393 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5615e-01 4.1757e-01 3.5892e-01 ... 4.4254e-02 2.3067e-02 1.9128e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 7.7550e-03, Expected Delta-E: -9.8929e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.98e-03 <<< + >>> Purifying P... IDMP = 5.38e-06 <<< + >>> Purifying P... IDMP = 4.90e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0030794280 -155.0471476728 25.9996666866 -14.9619758158 -155.0471476728 0.04 + 2 0.0008990609 -0.0000712239 25.9996664851 -14.9619485518 -155.0472188967 0.03 + 3 0.0001104410 -0.0000054560 25.9996667012 -14.9619810032 -155.0472243527 0.03 + 4 0.0000796215 -0.0000001423 25.9996666160 -14.9618855484 -155.0472244951 0.03 + 5 0.0000142914 +0.0000000123 25.9996665507 -14.9619641563 -155.0472244827 0.03 + 6 0.0000019195 +0.0000000898 25.9996665523 -14.9619435594 -155.0472243929 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0472243929 a.u. +CENTER OF MASS: {-0.103569, -0.605242, -0.102350} ANGS +DIPOLE MOMENT: {-0.508618, 1.579019, -0.944868} (|D| = 1.909128) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020297275 -0.0038745518 0.0001224624 + 0.0008947455 0.0020349806 -0.0039712030 + -0.0005328125 -0.0009616415 0.0031717114 + 0.0016625050 0.0030742736 0.0010506427 + -0.0000713939 -0.0000365329 -0.0002511472 + -0.0000900766 -0.0003348647 -0.0000642772 + 0.0000968438 0.0001065987 -0.0000536009 + 0.0000684885 0.0001072022 -0.0000828317 + 0.0000014237 -0.0001154661 0.0000782378 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.897170e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0472243929 -1.025e-04 N 3.624e-04 N 5.292e-04 N 7.755e-03 N 1.206e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0359 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5607e-01 4.1743e-01 3.5433e-01 ... 2.8049e-02 2.0357e-02 1.7001e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.8807e-03, Expected Delta-E: -6.2800e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.64e-03 <<< + >>> Purifying P... IDMP = 1.04e-05 <<< + >>> Purifying P... IDMP = 1.94e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016422306 -155.0472547798 25.9996717113 -14.9619500978 -155.0472547798 0.04 + 2 0.0004726196 -0.0000322429 25.9996719898 -14.9619590387 -155.0472870228 0.03 + 3 0.0000770935 -0.0000024744 25.9996722854 -14.9619238996 -155.0472894971 0.03 + 4 0.0000335666 -0.0000000292 25.9996721776 -14.9619658059 -155.0472895263 0.03 + 5 0.0000172134 -0.0000000308 25.9996722387 -14.9619276955 -155.0472895571 0.03 + 6 0.0000026692 -0.0000001299 25.9996723733 -14.9619455136 -155.0472896869 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0472896869 a.u. +CENTER OF MASS: {-0.102235, -0.605374, -0.104238} ANGS +DIPOLE MOMENT: {-0.519952, 1.582652, -0.935687} (|D| = 1.910667) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0024319162 -0.0048449694 -0.0003499898 + 0.0009222044 0.0021163409 -0.0039294587 + -0.0004354739 -0.0008250479 0.0030796300 + 0.0018124361 0.0034865757 0.0012565067 + 0.0001055013 0.0001144232 -0.0000258919 + -0.0000461632 -0.0000134742 -0.0001126526 + 0.0001214174 0.0001063842 0.0001035412 + -0.0000104131 0.0000672075 -0.0000806012 + -0.0000375929 -0.0002074357 0.0000589175 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.154763e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0472896869 -6.529e-05 N 1.676e-04 Y 2.074e-04 Y 5.881e-03 N 9.493e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0397 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5618e-01 4.1739e-01 3.6185e-01 ... 2.5654e-02 1.4029e-02 1.3177e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.0483e-03, Expected Delta-E: -3.8650e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.16e-03 <<< + >>> Purifying P... IDMP = 8.55e-06 <<< + >>> Purifying P... IDMP = 1.56e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015905153 -155.0472970883 25.9996839623 -14.9618925596 -155.0472970883 0.04 + 2 0.0004176320 -0.0000310430 25.9996842670 -14.9619389228 -155.0473281313 0.03 + 3 0.0001185339 -0.0000022992 25.9996843815 -14.9618536968 -155.0473304305 0.03 + 4 0.0000616753 -0.0000000689 25.9996845083 -14.9619714268 -155.0473304994 0.03 + 5 0.0000124875 -0.0000000356 25.9996845184 -14.9618962693 -155.0473305350 0.03 + 6 0.0000036508 +0.0000000678 25.9996844547 -14.9619175786 -155.0473304672 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0473304672 a.u. +CENTER OF MASS: {-0.101100, -0.605280, -0.106555} ANGS +DIPOLE MOMENT: {-0.528575, 1.589433, -0.922601} (|D| = 1.912298) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0026156959 -0.0052645727 -0.0006343223 + 0.0009355025 0.0021326517 -0.0037564562 + -0.0003372533 -0.0008039799 0.0029701740 + 0.0018779874 0.0036753636 0.0013436615 + 0.0001943040 0.0001907493 0.0000887095 + -0.0000443442 0.0001381555 -0.0000971830 + 0.0001249261 0.0001214822 0.0001350054 + -0.0000481959 0.0000416495 -0.0000998065 + -0.0000872273 -0.0002314926 0.0000502201 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.024867e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0473304672 -4.078e-05 N 2.845e-04 Y 5.001e-04 N 3.048e-03 N 4.565e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0551 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5638e-01 4.1773e-01 3.6793e-01 ... 2.4723e-02 5.8691e-03 1.0535e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.9553e-03, Expected Delta-E: -3.1730e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.48e-03 <<< + >>> Purifying P... IDMP = 5.35e-05 <<< + >>> Purifying P... IDMP = 6.42e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0054700947 -155.0470363190 25.9997194955 -14.9618307681 -155.0470363190 0.04 + 2 0.0014511440 -0.0003058291 25.9997204131 -14.9619311623 -155.0473421481 0.03 + 3 0.0003372046 -0.0000225497 25.9997208314 -14.9617366488 -155.0473646978 0.03 + 4 0.0001845090 -0.0000006138 25.9997211952 -14.9620605497 -155.0473653116 0.03 + 5 0.0000281530 -0.0000002439 25.9997211374 -14.9618387067 -155.0473655555 0.03 + 6 0.0000091175 -0.0000001225 25.9997211552 -14.9619023505 -155.0473656780 0.04 + 7 0.0000028430 -0.0000001908 25.9997212085 -14.9618834922 -155.0473658688 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0473658688 a.u. +CENTER OF MASS: {-0.098856, -0.604637, -0.112796} ANGS +DIPOLE MOMENT: {-0.541955, 1.608803, -0.887844} (|D| = 1.915784) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0027917159 -0.0056662013 -0.0010757904 + 0.0009616535 0.0022448818 -0.0035095389 + -0.0001606111 -0.0009051953 0.0028081748 + 0.0019651477 0.0038606741 0.0014883150 + 0.0002401139 0.0002339626 0.0002374306 + -0.0000492070 0.0002756977 -0.0000157745 + 0.0000938189 0.0001203271 0.0001217029 + -0.0000690089 0.0000249203 -0.0000961279 + -0.0001901881 -0.0001890642 0.0000416077 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.282277e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0473658688 -3.540e-05 N 4.591e-04 N 7.520e-04 N 2.955e-03 N 4.493e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1157 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5636e-01 4.1876e-01 3.6491e-01 ... 2.4763e-02 4.5733e-03 9.4808e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.0630e-03, Expected Delta-E: -1.8684e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.15e-03 <<< + >>> Purifying P... IDMP = 2.32e-05 <<< + >>> Purifying P... IDMP = 1.05e-09 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0036304312 -155.0472295904 25.9997321944 -14.9618972319 -155.0472295904 0.04 + 2 0.0009709005 -0.0001460674 25.9997325482 -14.9620026225 -155.0473756578 0.03 + 3 0.0002455227 -0.0000106717 25.9997326410 -14.9618249511 -155.0473863295 0.03 + 4 0.0001347467 -0.0000002894 25.9997328746 -14.9620951535 -155.0473866189 0.03 + 5 0.0000163835 -0.0000001114 25.9997328287 -14.9619277495 -155.0473867303 0.03 + 6 0.0000068870 +0.0000001631 25.9997328392 -14.9619644880 -155.0473865672 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0473865672 a.u. +CENTER OF MASS: {-0.098066, -0.603862, -0.116361} ANGS +DIPOLE MOMENT: {-0.541600, 1.620229, -0.868595} (|D| = 1.916488) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0026575170 -0.0053661949 -0.0009982590 + 0.0009587672 0.0023022385 -0.0034494991 + -0.0001132012 -0.0009800050 0.0027768530 + 0.0019057592 0.0037308826 0.0014505188 + 0.0001549647 0.0001473577 0.0001646428 + -0.0000529620 0.0001732564 0.0000419901 + 0.0000570254 0.0000977638 0.0000598022 + -0.0000452058 -0.0000041414 -0.0000813136 + -0.0002076280 -0.0001011605 0.0000352611 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.589397e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0473865672 -2.070e-05 N 3.509e-04 N 5.098e-04 N 1.063e-03 Y 2.414e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1078 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5612e-01 4.1749e-01 3.5584e-01 ... 2.2989e-02 5.1278e-03 8.6931e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2844e-03, Expected Delta-E: -1.1475e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.58e-03 <<< + >>> Purifying P... IDMP = 8.33e-06 <<< + >>> Purifying P... IDMP = 1.08e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014421549 -155.0473595282 25.9997288445 -14.9620514179 -155.0473595282 0.04 + 2 0.0003991365 -0.0000373296 25.9997282165 -14.9620784920 -155.0473968578 0.03 + 3 0.0001167186 -0.0000025653 25.9997279545 -14.9620044254 -155.0473994231 0.03 + 4 0.0000637111 -0.0000000870 25.9997280439 -14.9621319569 -155.0473995101 0.03 + 5 0.0000105246 -0.0000000482 25.9997281016 -14.9620465036 -155.0473995583 0.03 + 6 0.0000045405 -0.0000000775 25.9997280325 -14.9620637144 -155.0473996357 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0473996357 a.u. +CENTER OF MASS: {-0.098668, -0.603400, -0.117279} ANGS +DIPOLE MOMENT: {-0.529506, 1.624004, -0.865449} (|D| = 1.914881) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0024277695 -0.0048358737 -0.0006262376 + 0.0009647916 0.0022983194 -0.0036392465 + -0.0001848132 -0.0009753860 0.0029155744 + 0.0018238710 0.0034963187 0.0013218302 + 0.0000078052 0.0000044714 0.0000191368 + -0.0000535823 -0.0000076582 0.0000461764 + 0.0000090717 0.0000393559 -0.0000084759 + 0.0000137152 -0.0000169324 -0.0000607259 + -0.0001530925 -0.0000026136 0.0000319652 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.552026e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0473996357 -1.307e-05 N 1.163e-04 Y 2.104e-04 Y 1.284e-03 N 2.081e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1388 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5608e-01 4.1943e-01 3.5775e-01 ... 1.4959e-02 5.8151e-03 8.3383e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3608e-03, Expected Delta-E: -6.1571e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.90e-03 <<< + >>> Purifying P... IDMP = 5.14e-06 <<< + >>> Purifying P... IDMP = 4.65e-11 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008744163 -155.0473972294 25.9997273227 -14.9621022735 -155.0473972294 0.04 + 2 0.0001370552 -0.0000086152 25.9997261516 -14.9620710995 -155.0474058446 0.03 + 3 0.0000314827 -0.0000005089 25.9997257880 -14.9620850965 -155.0474063535 0.03 + 4 0.0000100200 -0.0000000206 25.9997257383 -14.9620752130 -155.0474063741 0.03 + 5 0.0000038013 +0.0000001662 25.9997257928 -14.9620802995 -155.0474062079 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474062079 a.u. +CENTER OF MASS: {-0.099728, -0.603457, -0.116845} ANGS +DIPOLE MOMENT: {-0.516060, 1.623876, -0.870348} (|D| = 1.913320) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0023322458 -0.0045937431 -0.0003976942 + 0.0010029689 0.0022957581 -0.0037994901 + -0.0003029257 -0.0009906309 0.0030077116 + 0.0017904751 0.0033947105 0.0012505419 + -0.0000495899 -0.0000576035 -0.0000517740 + -0.0000473993 -0.0000902546 0.0000172153 + -0.0000088017 0.0000142775 -0.0000264410 + 0.0000311916 0.0000123195 -0.0000214090 + -0.0000836768 0.0000151701 0.0000213384 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0474062079 -6.572e-06 N 1.011e-04 Y 1.525e-04 Y 1.361e-03 N 3.035e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0674 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5617e-01 4.2002e-01 3.6326e-01 ... 8.4850e-03 5.7444e-03 8.2714e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.4945e-03, Expected Delta-E: -3.6719e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.73e-03 <<< + >>> Purifying P... IDMP = 4.30e-06 <<< + >>> Purifying P... IDMP = 3.29e-11 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007774173 -155.0474021216 25.9997310244 -14.9620948026 -155.0474021216 0.04 + 2 0.0001231740 -0.0000076680 25.9997299319 -14.9620444778 -155.0474097896 0.03 + 3 0.0000291321 -0.0000004684 25.9997295972 -14.9620867650 -155.0474102579 0.03 + 4 0.0000257730 -0.0000000241 25.9997294455 -14.9620347420 -155.0474102820 0.03 + 5 0.0000063641 -0.0000000091 25.9997295085 -14.9620687020 -155.0474102912 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474102912 a.u. +CENTER OF MASS: {-0.100824, -0.603753, -0.116328} ANGS +DIPOLE MOMENT: {-0.503405, 1.623973, -0.875620} (|D| = 1.912437) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0023529685 -0.0045844372 -0.0003459395 + 0.0010332699 0.0023053284 -0.0038641983 + -0.0003961972 -0.0010124081 0.0030537995 + 0.0017892254 0.0033966231 0.0012333927 + -0.0000481174 -0.0000612906 -0.0000616941 + -0.0000307363 -0.0000890444 -0.0000054119 + -0.0000012751 0.0000001487 -0.0000206716 + 0.0000223990 0.0000241633 0.0000008117 + -0.0000156032 0.0000209206 0.0000099112 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0474102912 -4.083e-06 N 1.107e-04 Y 1.733e-04 Y 1.494e-03 N 3.596e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1120 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5620e-01 4.1845e-01 3.5871e-01 ... 7.6077e-03 5.2051e-03 8.1837e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.9691e-04, Expected Delta-E: -2.1023e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.53e-04 <<< + >>> Purifying P... IDMP = 1.31e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004774526 -155.0474095144 25.9997377668 -14.9620648196 -155.0474095144 0.04 + 2 0.0000723566 -0.0000029352 25.9997372256 -14.9620163229 -155.0474124497 0.03 + 3 0.0000211253 -0.0000001402 25.9997368586 -14.9620587857 -155.0474125899 0.03 + 4 0.0000200577 -0.0000002257 25.9997369069 -14.9620084733 -155.0474128155 0.03 + 5 0.0000037934 +0.0000000575 25.9997368315 -14.9620364638 -155.0474127580 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474127580 a.u. +CENTER OF MASS: {-0.101495, -0.604042, -0.116217} ANGS +DIPOLE MOMENT: {-0.496246, 1.624929, -0.877501} (|D| = 1.912240) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0024179057 -0.0047070403 -0.0004257167 + 0.0010540456 0.0023237018 -0.0038153605 + -0.0004387563 -0.0010275775 0.0030355786 + 0.0018078816 0.0034529753 0.0012553161 + -0.0000176341 -0.0000362625 -0.0000331020 + -0.0000158257 -0.0000406261 -0.0000072170 + 0.0000098125 0.0000066183 -0.0000069173 + -0.0000002556 0.0000204441 0.0000023285 + 0.0000186344 0.0000077701 -0.0000049060 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0474127580 -2.467e-06 N 5.473e-05 Y 8.361e-05 Y 9.969e-04 Y 2.235e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1734 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5615e-01 4.1956e-01 3.5524e-01 ... 8.0843e-03 5.0696e-03 8.1515e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.6137e-04, Expected Delta-E: -1.1864e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.76e-04 <<< + >>> Purifying P... IDMP = 1.04e-07 <<< + >>> Purifying P... IDMP = 2.08e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001930224 -155.0474133101 25.9997436973 -14.9620385382 -155.0474133101 0.04 + 2 0.0000467000 -0.0000005905 25.9997435771 -14.9620256559 -155.0474139006 0.03 + 3 0.0000077882 -0.0000000575 25.9997435327 -14.9620325729 -155.0474139581 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474139581 a.u. +CENTER OF MASS: {-0.101760, -0.604211, -0.116262} ANGS +DIPOLE MOMENT: {-0.494278, 1.625752, -0.877292} (|D| = 1.912334) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0024631732 -0.0048013958 -0.0005081254 + 0.0010582005 0.0023188089 -0.0037612668 + -0.0004435243 -0.0010172217 0.0030138669 + 0.0018230672 0.0034950898 0.0012763784 + 0.0000059702 -0.0000125017 -0.0000076937 + -0.0000100828 -0.0000010338 0.0000007363 + 0.0000128151 0.0000068381 -0.0000017874 + -0.0000114308 0.0000072708 -0.0000048013 + 0.0000281631 0.0000041485 -0.0000073041 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0474139581 -1.200e-06 N 1.746e-05 Y 3.247e-05 Y 3.614e-04 Y 6.318e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0115 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5612e-01 4.1964e-01 3.5732e-01 ... 8.8724e-03 6.0506e-03 8.4006e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.4770e-04, Expected Delta-E: -7.0785e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.01e-04 <<< + >>> Purifying P... IDMP = 1.22e-07 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0001202011 -155.0474139463 25.9997475294 -14.9620297779 -155.0474139463 0.04 + 2 0.0000261822 -0.0000002428 25.9997476681 -14.9620236377 -155.0474141891 0.03 + 3 0.0000041823 -0.0000001700 25.9997476214 -14.9620269464 -155.0474143591 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474143591 a.u. +CENTER OF MASS: {-0.101760, -0.604276, -0.116230} ANGS +DIPOLE MOMENT: {-0.495562, 1.625807, -0.876912} (|D| = 1.912539) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0024768945 -0.0048352572 -0.0005379188 + 0.0010478187 0.0023150912 -0.0037432649 + -0.0004179361 -0.0010091690 0.0030066672 + 0.0018276721 0.0035126666 0.0012810065 + 0.0000182381 -0.0000059519 0.0000064366 + -0.0000087775 0.0000137022 0.0000036057 + 0.0000115069 0.0000095034 0.0000013690 + -0.0000109293 0.0000025992 -0.0000141693 + 0.0000092995 -0.0000031792 -0.0000037355 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0474143591 -4.010e-07 Y 2.263e-05 Y 4.280e-05 Y 2.477e-04 Y 5.138e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0474143591 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 29/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 4.886922 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.432e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397569e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0474143591 - - 2.263e-05 Y 4.280e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7553e-02, Expected Delta-E: -2.7200e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.04e-03 <<< + >>> Purifying P... IDMP = 6.14e-05 <<< + >>> Purifying P... IDMP = 5.53e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0061508410 -155.0473522618 25.9997780011 -14.9619138462 -155.0473522618 0.04 + 2 0.0018412168 -0.0003874087 25.9997770522 -14.9618460879 -155.0477396704 0.03 + 3 0.0002248109 -0.0000293530 25.9997761844 -14.9620996341 -155.0477690234 0.03 + 4 0.0002071323 -0.0000008043 25.9997757928 -14.9616994131 -155.0477698277 0.03 + 5 0.0000268653 -0.0000001838 25.9997757967 -14.9619585276 -155.0477700116 0.03 + 6 0.0000076476 +0.0000001597 25.9997757391 -14.9619208740 -155.0477698519 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0477698519 a.u. +CENTER OF MASS: {-0.101590, -0.603871, -0.112572} ANGS +DIPOLE MOMENT: {-0.501809, 1.623188, -0.878058} (|D| = 1.912469) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0016503272 -0.0024872400 -0.0004923114 + 0.0005706349 0.0006246140 -0.0003219982 + 0.0000285801 -0.0004461822 0.0012908703 + 0.0010439686 0.0025141954 0.0006712478 + 0.0003340250 0.0000300976 -0.0006226685 + -0.0002511800 -0.0000905080 0.0004191527 + 0.0004713016 0.0008460417 0.0000665717 + -0.0004795128 -0.0007991527 -0.0008812039 + -0.0000674868 -0.0001918634 -0.0001296604 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.474257e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0477698519 -3.559e-04 N 8.888e-04 N 1.551e-03 N 1.760e-02 N 3.173e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3084 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5481e-01 4.1607e-01 3.4752e-01 ... 4.9932e-02 2.3001e-02 8.2506e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4363e-02, Expected Delta-E: -1.9296e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.23e-03 <<< + >>> Purifying P... IDMP = 2.43e-05 <<< + >>> Purifying P... IDMP = 9.83e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0053150094 -155.0477237435 25.9997906722 -14.9621249518 -155.0477237435 0.04 + 2 0.0015552226 -0.0002465095 25.9997890177 -14.9624204139 -155.0479702530 0.03 + 3 0.0002313769 -0.0000190101 25.9997883681 -14.9621386222 -155.0479892631 0.03 + 4 0.0000887135 -0.0000005355 25.9997882284 -14.9624811336 -155.0479897986 0.03 + 5 0.0000143390 -0.0000000795 25.9997882707 -14.9622718236 -155.0479898781 0.03 + 6 0.0000077531 +0.0000001552 25.9997882725 -14.9622920303 -155.0479897230 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0479897230 a.u. +CENTER OF MASS: {-0.101500, -0.603173, -0.111180} ANGS +DIPOLE MOMENT: {-0.504599, 1.616384, -0.882824} (|D| = 1.909632) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0009322538 -0.0013130451 -0.0000299649 + 0.0004909893 0.0005008126 -0.0007423978 + -0.0002056863 -0.0005877488 0.0014466371 + 0.0008268743 0.0017200184 0.0004954337 + -0.0000105431 -0.0001108901 -0.0007992001 + -0.0002595090 -0.0004624892 0.0004900549 + 0.0003550772 0.0007250416 -0.0002076575 + -0.0002530982 -0.0004369528 -0.0007548624 + -0.0000118495 -0.0000347468 0.0001019538 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.141779e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0479897230 -2.199e-04 N 7.009e-04 N 8.908e-04 N 1.436e-02 N 2.486e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1395 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5611e-01 4.1677e-01 3.5273e-01 ... 4.9817e-02 2.3011e-02 3.0615e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.4047e-02, Expected Delta-E: -1.4636e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.89e-03 <<< + >>> Purifying P... IDMP = 1.93e-05 <<< + >>> Purifying P... IDMP = 6.19e-10 <<< + >>> Purifying P... IDMP = 3.05e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0050077260 -155.0479431796 25.9997771004 -14.9623176186 -155.0479431796 0.04 + 2 0.0014517518 -0.0001927378 25.9997760272 -14.9624739680 -155.0481359174 0.03 + 3 0.0002162108 -0.0000147499 25.9997758941 -14.9622643781 -155.0481506673 0.03 + 4 0.0000759272 -0.0000004570 25.9997758867 -14.9625110480 -155.0481511243 0.03 + 5 0.0000198974 -0.0000000295 25.9997759218 -14.9623477515 -155.0481511538 0.03 + 6 0.0000059271 +0.0000001120 25.9997758404 -14.9623777075 -155.0481510418 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0481510418 a.u. +CENTER OF MASS: {-0.101014, -0.602798, -0.111831} ANGS +DIPOLE MOMENT: {-0.509972, 1.610250, -0.886176} (|D| = 1.907429) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0008703324 -0.0016353255 0.0004201520 + 0.0006119601 0.0012555738 -0.0025846967 + -0.0005013833 -0.0008330165 0.0021987986 + 0.0010116985 0.0017381074 0.0005564211 + -0.0003210230 -0.0001815036 -0.0005230295 + -0.0001828138 -0.0006622610 0.0002247401 + 0.0001457745 0.0002817925 -0.0001876991 + 0.0000997999 0.0001259988 -0.0002263151 + 0.0000063189 -0.0000893645 0.0001216263 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.123312e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0481510418 -1.613e-04 N 6.594e-04 N 1.298e-03 N 1.405e-02 N 2.113e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1022 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5614e-01 4.1680e-01 3.6059e-01 ... 4.5961e-02 2.2960e-02 2.0061e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.0862e-02, Expected Delta-E: -8.8715e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.39e-03 <<< + >>> Purifying P... IDMP = 1.35e-05 <<< + >>> Purifying P... IDMP = 2.66e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0036501255 -155.0481425747 25.9997550121 -14.9624174578 -155.0481425747 0.04 + 2 0.0010693280 -0.0000950790 25.9997550908 -14.9624684007 -155.0482376537 0.03 + 3 0.0001397557 -0.0000073049 25.9997553135 -14.9623969890 -155.0482449586 0.03 + 4 0.0000255600 -0.0000002355 25.9997553441 -14.9624609019 -155.0482451940 0.03 + 5 0.0000072898 +0.0000000101 25.9997553297 -14.9624187033 -155.0482451840 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0482451840 a.u. +CENTER OF MASS: {-0.100368, -0.603155, -0.112980} ANGS +DIPOLE MOMENT: {-0.517346, 1.611123, -0.883813} (|D| = 1.909055) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013717113 -0.0028938969 0.0004124993 + 0.0006940361 0.0017819702 -0.0035502842 + -0.0004933254 -0.0008296961 0.0025982775 + 0.0012849542 0.0023179365 0.0006168551 + -0.0002256031 -0.0000929614 -0.0001688970 + -0.0000882391 -0.0004283105 -0.0000001614 + 0.0000621248 -0.0000052962 -0.0000337619 + 0.0001401777 0.0002303905 0.0000404254 + -0.0000024174 -0.0000801318 0.0000850426 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.899246e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0482451840 -9.414e-05 N 4.778e-04 N 8.015e-04 N 1.086e-02 N 1.768e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0612 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5585e-01 4.1719e-01 3.5420e-01 ... 3.7868e-02 2.2718e-02 1.4656e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.7521e-03, Expected Delta-E: -4.9897e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.98e-03 <<< + >>> Purifying P... IDMP = 5.28e-06 <<< + >>> Purifying P... IDMP = 4.83e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016787955 -155.0482740707 25.9997529018 -14.9623480656 -155.0482740707 0.04 + 2 0.0004976333 -0.0000223561 25.9997532971 -14.9623586641 -155.0482964268 0.03 + 3 0.0000700912 -0.0000016941 25.9997533741 -14.9623456139 -155.0482981209 0.03 + 4 0.0000160632 -0.0000000529 25.9997533988 -14.9623580497 -155.0482981738 0.03 + 5 0.0000096869 +0.0000000016 25.9997534715 -14.9623436888 -155.0482981722 0.03 + 6 0.0000016801 -0.0000001012 25.9997534284 -14.9623530412 -155.0482982734 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0482982734 a.u. +CENTER OF MASS: {-0.099949, -0.603623, -0.113848} ANGS +DIPOLE MOMENT: {-0.522183, 1.615466, -0.878479} (|D| = 1.911578) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0018081119 -0.0037506579 0.0002409440 + 0.0007668515 0.0018819604 -0.0034012221 + -0.0003983635 -0.0008056862 0.0024892021 + 0.0014399949 0.0027334860 0.0006372688 + -0.0000308713 0.0000175342 0.0000008433 + -0.0000536895 -0.0001277996 -0.0000625699 + 0.0000492456 0.0000134039 0.0000340864 + 0.0000621891 0.0001405245 0.0000318095 + -0.0000272404 -0.0001027580 0.0000296389 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.154816e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0482982734 -5.309e-05 N 1.704e-04 Y 3.034e-04 Y 5.752e-03 N 9.387e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0640 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5581e-01 4.1740e-01 3.5166e-01 ... 2.9565e-02 2.1740e-02 1.2624e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.5319e-03, Expected Delta-E: -2.8920e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.00e-03 <<< + >>> Purifying P... IDMP = 1.67e-06 <<< + >>> Purifying P... IDMP = 1.22e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0005773791 -155.0483215649 25.9997616630 -14.9623262565 -155.0483215649 0.04 + 2 0.0001441176 -0.0000055306 25.9997616775 -14.9623314431 -155.0483270955 0.03 + 3 0.0000367036 -0.0000004504 25.9997617726 -14.9623280717 -155.0483275459 0.03 + 4 0.0000165440 -0.0000000203 25.9997618288 -14.9623403986 -155.0483275662 0.03 + 5 0.0000060491 +0.0000002682 25.9997618503 -14.9623255646 -155.0483272981 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483272981 a.u. +CENTER OF MASS: {-0.099790, -0.603827, -0.114368} ANGS +DIPOLE MOMENT: {-0.523833, 1.619221, -0.873688} (|D| = 1.913011) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0019921160 -0.0040165035 0.0001148523 + 0.0007815847 0.0018327284 -0.0030928939 + -0.0003116794 -0.0007782440 0.0023606262 + 0.0014710153 0.0028654513 0.0006249008 + 0.0000681264 0.0000647286 0.0000400077 + -0.0000405695 0.0000161441 -0.0000532561 + 0.0000631989 0.0000468490 0.0000302045 + 0.0000012979 0.0000420373 -0.0000388526 + -0.0000408557 -0.0000731858 0.0000144161 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.015115e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0483272981 -2.902e-05 N 9.093e-05 Y 1.558e-04 Y 2.532e-03 N 3.882e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0036 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5599e-01 4.1741e-01 3.6106e-01 ... 2.4166e-02 1.3318e-02 1.2506e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1923e-03, Expected Delta-E: -1.8060e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.21e-03 <<< + >>> Purifying P... IDMP = 2.25e-06 <<< + >>> Purifying P... IDMP = 9.72e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007921056 -155.0483329917 25.9997789729 -14.9623061559 -155.0483329917 0.04 + 2 0.0002134415 -0.0000121791 25.9997789272 -14.9623298682 -155.0483451708 0.03 + 3 0.0000757798 -0.0000008764 25.9997788639 -14.9622857535 -155.0483460472 0.03 + 4 0.0000359961 -0.0000000325 25.9997789476 -14.9623547872 -155.0483460797 0.03 + 5 0.0000059859 +0.0000000330 25.9997788082 -14.9623090555 -155.0483460467 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483460467 a.u. +CENTER OF MASS: {-0.099747, -0.603904, -0.115130} ANGS +DIPOLE MOMENT: {-0.523412, 1.623877, -0.867387} (|D| = 1.913974) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020849309 -0.0040975720 0.0000262706 + 0.0007942445 0.0017569840 -0.0027643446 + -0.0002564181 -0.0007747240 0.0022121268 + 0.0014803634 0.0029041914 0.0006078597 + 0.0001296720 0.0000882138 0.0000406183 + -0.0000372190 0.0001060796 -0.0000291731 + 0.0000683628 0.0000983911 0.0000119966 + -0.0000431184 -0.0000275617 -0.0001105658 + -0.0000509620 -0.0000540020 0.0000052117 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.258180e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0483460467 -1.875e-05 N 1.910e-04 Y 3.391e-04 Y 1.192e-03 Y 1.677e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0381 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5620e-01 4.1847e-01 3.7333e-01 ... 2.3575e-02 5.0872e-03 1.2939e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.4422e-04, Expected Delta-E: -1.2456e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.73e-03 <<< + >>> Purifying P... IDMP = 1.00e-05 <<< + >>> Purifying P... IDMP = 1.76e-10 <<< + >>> Purifying P... IDMP = 5.00e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0021433417 -155.0482878442 25.9998128216 -14.9623288156 -155.0482878442 0.04 + 2 0.0005329841 -0.0000665108 25.9998123066 -14.9623635159 -155.0483543549 0.03 + 3 0.0001460774 -0.0000048511 25.9998121357 -14.9622785862 -155.0483592060 0.03 + 4 0.0000825382 -0.0000001174 25.9998122026 -14.9624262302 -155.0483593234 0.03 + 5 0.0000120293 -0.0000000468 25.9998121763 -14.9623247712 -155.0483593702 0.03 + 6 0.0000047451 -0.0000002677 25.9998122099 -14.9623486021 -155.0483596379 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483596379 a.u. +CENTER OF MASS: {-0.099793, -0.603806, -0.116816} ANGS +DIPOLE MOMENT: {-0.520130, 1.631863, -0.855798} (|D| = 1.914655) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0021181239 -0.0040479314 -0.0000577607 + 0.0008116930 0.0016804528 -0.0024323803 + -0.0002067003 -0.0007841532 0.0020722375 + 0.0014604814 0.0028798935 0.0005912954 + 0.0001563646 0.0000910849 0.0000180961 + -0.0000298422 0.0001616163 -0.0000023376 + 0.0000652192 0.0001305137 -0.0000229715 + -0.0000847446 -0.0000982930 -0.0001684228 + -0.0000543410 -0.0000131852 0.0000022400 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.580946e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0483596379 -1.359e-05 N 2.782e-04 Y 4.312e-04 Y 9.442e-04 Y 2.073e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0911 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5611e-01 4.1832e-01 3.7062e-01 ... 2.3396e-02 2.3737e-03 1.3576e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2258e-03, Expected Delta-E: -8.8532e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.23e-03 <<< + >>> Purifying P... IDMP = 2.31e-05 <<< + >>> Purifying P... IDMP = 9.01e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0032405792 -155.0482051632 25.9998516374 -14.9624205133 -155.0482051632 0.04 + 2 0.0008353832 -0.0001524810 25.9998507197 -14.9624219037 -155.0483576442 0.03 + 3 0.0002081067 -0.0000111865 25.9998504416 -14.9623252303 -155.0483688307 0.03 + 4 0.0001242050 -0.0000002775 25.9998505037 -14.9625181407 -155.0483691082 0.03 + 5 0.0000194572 -0.0000001142 25.9998505007 -14.9623742138 -155.0483692224 0.03 + 6 0.0000078600 -0.0000000492 25.9998504657 -14.9624136669 -155.0483692716 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483692716 a.u. +CENTER OF MASS: {-0.099906, -0.603386, -0.119580} ANGS +DIPOLE MOMENT: {-0.513736, 1.641628, -0.839767} (|D| = 1.914178) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0020127665 -0.0038354338 -0.0000883105 + 0.0008265074 0.0016911098 -0.0023231459 + -0.0002259092 -0.0008397945 0.0019936541 + 0.0014022108 0.0027666767 0.0005886286 + 0.0001082149 0.0000576129 -0.0000200289 + -0.0000146796 0.0001311025 0.0000205272 + 0.0000423769 0.0001185627 -0.0000188743 + -0.0000889076 -0.0000966038 -0.0001497641 + -0.0000370423 0.0000067703 -0.0000026856 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.559362e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0483692716 -9.634e-06 N 2.402e-04 Y 4.153e-04 Y 1.226e-03 N 2.459e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0882 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5594e-01 4.1880e-01 3.5832e-01 ... 2.3231e-02 2.0082e-03 1.3546e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.2271e-04, Expected Delta-E: -4.6654e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.89e-03 <<< + >>> Purifying P... IDMP = 4.65e-06 <<< + >>> Purifying P... IDMP = 3.59e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013224146 -155.0483440251 25.9998580750 -14.9625157341 -155.0483440251 0.04 + 2 0.0003677641 -0.0000280597 25.9998575766 -14.9625382820 -155.0483720848 0.03 + 3 0.0001082632 -0.0000020380 25.9998573631 -14.9624468158 -155.0483741228 0.03 + 4 0.0000604626 -0.0000000666 25.9998574449 -14.9625767644 -155.0483741895 0.03 + 5 0.0000064896 -0.0000000099 25.9998573927 -14.9624990265 -155.0483741994 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483741994 a.u. +CENTER OF MASS: {-0.099992, -0.603001, -0.121036} ANGS +DIPOLE MOMENT: {-0.510001, 1.644439, -0.833414} (|D| = 1.912815) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0019000164 -0.0036917514 -0.0000208690 + 0.0008186922 0.0017630958 -0.0025874303 + -0.0002737589 -0.0008244956 0.0021036716 + 0.0013663185 0.0026849070 0.0005893819 + 0.0000375881 0.0000179190 -0.0000241417 + -0.0000017366 0.0000482937 0.0000111224 + 0.0000072358 0.0000402062 -0.0000090920 + -0.0000363031 -0.0000472537 -0.0000649959 + -0.0000180199 0.0000090887 0.0000023493 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0483741994 -4.928e-06 N 9.855e-05 Y 1.840e-04 Y 7.227e-04 Y 1.104e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0562 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5574e-01 4.1653e-01 3.5204e-01 ... 2.2710e-02 2.2129e-03 1.3472e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.4212e-04, Expected Delta-E: -2.4038e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.79e-04 <<< + >>> Purifying P... IDMP = 1.91e-07 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002036355 -155.0483760893 25.9998532216 -14.9625446636 -155.0483760893 0.04 + 2 0.0000508995 -0.0000005991 25.9998530209 -14.9625933165 -155.0483766885 0.03 + 3 0.0000371702 +0.0000000075 25.9998528579 -14.9625171089 -155.0483766810 0.03 + 4 0.0000073900 -0.0000000644 25.9998530437 -14.9625718338 -155.0483767454 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483767454 a.u. +CENTER OF MASS: {-0.100068, -0.602854, -0.121434} ANGS +DIPOLE MOMENT: {-0.508747, 1.644099, -0.832847} (|D| = 1.911941) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0018448674 -0.0036448713 0.0000282273 + 0.0008195487 0.0017912138 -0.0028121617 + -0.0003189444 -0.0007946979 0.0021808777 + 0.0013614351 0.0026577743 0.0005997061 + 0.0000034880 -0.0000044696 -0.0000092467 + -0.0000002458 0.0000016183 -0.0000051489 + -0.0000119938 0.0000023990 0.0000036708 + -0.0000017134 -0.0000046676 0.0000036656 + -0.0000067091 -0.0000042960 0.0000104117 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0483767454 -2.546e-06 N 1.001e-05 Y 1.614e-05 Y 5.421e-04 Y 7.729e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0592 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5601e-01 4.1657e-01 3.5232e-01 ... 2.0564e-02 2.4371e-03 1.3947e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.1235e-04, Expected Delta-E: -1.3318e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.56e-04 <<< + >>> Purifying P... IDMP = 3.66e-08 <<< + >>> Purifying P... IDMP = 7.44e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0001855171 -155.0483784539 25.9998500837 -14.9625659712 -155.0483784539 0.04 + 2 0.0000450599 -0.0000003673 25.9998501517 -14.9625490916 -155.0483788212 0.03 + 3 0.0000146015 -0.0000000056 25.9998501187 -14.9625725435 -155.0483788268 0.03 + 4 0.0000069603 +0.0000000141 25.9998501096 -14.9625490769 -155.0483788127 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483788127 a.u. +CENTER OF MASS: {-0.100111, -0.602855, -0.121405} ANGS +DIPOLE MOMENT: {-0.508548, 1.643622, -0.833499} (|D| = 1.911762) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0018385252 -0.0036384348 0.0000377102 + 0.0008097762 0.0017975740 -0.0028396856 + -0.0003199393 -0.0007951743 0.0022029670 + 0.0013600333 0.0026541728 0.0005981568 + 0.0000011613 -0.0000059577 -0.0000047253 + -0.0000012575 -0.0000047170 -0.0000078540 + -0.0000089936 -0.0000014376 0.0000046406 + 0.0000065165 0.0000003065 0.0000056369 + -0.0000087745 -0.0000063364 0.0000031548 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0483788127 -2.067e-06 N 1.145e-05 Y 1.403e-05 Y 2.123e-04 Y 3.848e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.5522 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5720e-01 4.1759e-01 3.5345e-01 ... 6.9481e-03 5.9322e-03 1.8258e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.0250e-04, Expected Delta-E: -8.3962e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.65e-04 <<< + >>> Purifying P... IDMP = 1.69e-07 <<< + >>> Purifying P... IDMP = 5.53e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001895050 -155.0483787032 25.9998445529 -14.9625425742 -155.0483787032 0.04 + 2 0.0000624277 -0.0000007104 25.9998445097 -14.9625863619 -155.0483794136 0.03 + 3 0.0000475811 -0.0000000267 25.9998444618 -14.9625146969 -155.0483794404 0.03 + 4 0.0000059243 -0.0000000063 25.9998444813 -14.9625675010 -155.0483794467 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483794467 a.u. +CENTER OF MASS: {-0.100269, -0.602796, -0.121785} ANGS +DIPOLE MOMENT: {-0.506867, 1.644043, -0.832776} (|D| = 1.911363) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0018192928 -0.0036005719 0.0000526410 + 0.0007999048 0.0017840531 -0.0029034205 + -0.0003418822 -0.0007932894 0.0022241576 + 0.0013522795 0.0026407937 0.0006005805 + -0.0000068331 -0.0000137589 -0.0000013674 + -0.0000052717 -0.0000223172 -0.0000057478 + -0.0000032514 -0.0000123854 0.0000140808 + 0.0000222298 0.0000195844 0.0000207617 + 0.0000021205 -0.0000021037 -0.0000016817 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0483794467 -6.340e-07 Y 3.947e-05 Y 6.979e-05 Y 3.025e-04 Y 6.709e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0483794467 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 30/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 5.026548 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.411e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398356e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0483794467 - - 3.947e-05 Y 6.979e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7547e-02, Expected Delta-E: -1.5749e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.42e-03 <<< + >>> Purifying P... IDMP = 6.80e-05 <<< + >>> Purifying P... IDMP = 6.82e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0053661538 -155.0482747416 25.9999078397 -14.9624651420 -155.0482747416 0.04 + 2 0.0015579698 -0.0003176527 25.9999078411 -14.9623788331 -155.0485923942 0.03 + 3 0.0002297288 -0.0000239397 25.9999073237 -14.9626360864 -155.0486163340 0.03 + 4 0.0001897857 -0.0000007069 25.9999071538 -14.9622541070 -155.0486170408 0.03 + 5 0.0000264332 -0.0000001086 25.9999070717 -14.9624963589 -155.0486171494 0.03 + 6 0.0000060579 -0.0000000036 25.9999071289 -14.9624642063 -155.0486171530 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0486171530 a.u. +CENTER OF MASS: {-0.100288, -0.602431, -0.119103} ANGS +DIPOLE MOMENT: {-0.509885, 1.644861, -0.829669} (|D| = 1.911518) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0006085735 -0.0007348194 -0.0004596608 + 0.0001792591 0.0000233841 0.0007256833 + 0.0001092784 -0.0001727169 0.0004179224 + 0.0003096376 0.0013228660 0.0002754405 + 0.0002481619 -0.0001061298 -0.0007382363 + -0.0001714250 -0.0002042955 0.0006461273 + 0.0004311975 0.0008304277 0.0001218687 + -0.0004435846 -0.0007629315 -0.0008392440 + -0.0000539529 -0.0001957848 -0.0001499060 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.481588e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0486171530 -2.383e-04 N 8.693e-04 N 1.497e-03 N 1.762e-02 N 3.157e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5133 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5476e-01 4.1757e-01 3.4710e-01 ... 4.9994e-02 2.3000e-02 8.1851e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.5153e-02, Expected Delta-E: -1.2342e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.88e-03 <<< + >>> Purifying P... IDMP = 2.04e-05 <<< + >>> Purifying P... IDMP = 8.39e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0048156940 -155.0485166755 25.9999386318 -14.9625970829 -155.0485166755 0.04 + 2 0.0014097646 -0.0002382647 25.9999378488 -14.9628874343 -155.0487549402 0.03 + 3 0.0002055102 -0.0000185087 25.9999377542 -14.9626281415 -155.0487734489 0.03 + 4 0.0001035328 -0.0000005293 25.9999377364 -14.9629658734 -155.0487739782 0.03 + 5 0.0000148116 -0.0000000022 25.9999375642 -14.9627588410 -155.0487739804 0.03 + 6 0.0000078937 -0.0000003637 25.9999377458 -14.9627713037 -155.0487743441 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0487743441 a.u. +CENTER OF MASS: {-0.100613, -0.602238, -0.117533} ANGS +DIPOLE MOMENT: {-0.508788, 1.642249, -0.833921} (|D| = 1.910830) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000824435 0.0004899497 -0.0002635502 + 0.0000588064 -0.0002259716 0.0003978943 + -0.0000315869 -0.0002375614 0.0005212152 + 0.0001898675 0.0005620200 0.0002273614 + -0.0001742162 -0.0003151211 -0.0008039004 + -0.0002077214 -0.0005424246 0.0007822013 + 0.0003117326 0.0007230916 -0.0001785575 + -0.0002434270 -0.0004914365 -0.0007493363 + 0.0000141033 0.0000374514 0.0000666725 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.148284e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0487743441 -1.572e-04 N 8.218e-04 N 1.156e-03 N 1.515e-02 N 2.516e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2736 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5698e-01 4.2042e-01 3.5943e-01 ... 4.9987e-02 2.3002e-02 1.9367e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.6294e-02, Expected Delta-E: -1.2746e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.99e-03 <<< + >>> Purifying P... IDMP = 3.13e-05 <<< + >>> Purifying P... IDMP = 1.67e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0051548606 -155.0486282801 25.9999509740 -14.9627420333 -155.0486282801 0.04 + 2 0.0015081698 -0.0002684983 25.9999505264 -14.9629465942 -155.0488967784 0.03 + 3 0.0002389591 -0.0000204556 25.9999507346 -14.9627363871 -155.0489172340 0.03 + 4 0.0000762497 -0.0000006264 25.9999507392 -14.9629914946 -155.0489178604 0.03 + 5 0.0000170418 -0.0000000421 25.9999507502 -14.9628226126 -155.0489179025 0.03 + 6 0.0000077416 +0.0000000321 25.9999506773 -14.9628569069 -155.0489178704 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489178704 a.u. +CENTER OF MASS: {-0.100857, -0.602574, -0.116713} ANGS +DIPOLE MOMENT: {-0.507968, 1.638360, -0.843638} (|D| = 1.911539) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001243395 -0.0003153904 0.0004302357 + 0.0003353543 0.0006306082 -0.0018713382 + -0.0003766276 -0.0005500041 0.0015040964 + 0.0006728899 0.0008138902 0.0001672746 + -0.0005932846 -0.0003761998 -0.0003252379 + -0.0001603184 -0.0006534602 0.0003914599 + 0.0000284639 0.0001464538 -0.0003122565 + 0.0001558483 0.0001482955 -0.0001134627 + 0.0000620127 0.0001558120 0.0001292286 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.127751e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0489178704 -1.435e-04 N 7.699e-04 N 1.565e-03 N 1.629e-02 N 2.512e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1260 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5720e-01 4.2145e-01 3.6969e-01 ... 4.9367e-02 2.2999e-02 1.5547e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.1529e-02, Expected Delta-E: -6.9860e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.33e-03 <<< + >>> Purifying P... IDMP = 1.37e-05 <<< + >>> Purifying P... IDMP = 3.57e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0037272847 -155.0488406533 25.9999685317 -14.9628172861 -155.0488406533 0.04 + 2 0.0010763550 -0.0001394043 25.9999688269 -14.9627560252 -155.0489800576 0.03 + 3 0.0001843755 -0.0000104979 25.9999690391 -14.9628730721 -155.0489905555 0.03 + 4 0.0001287110 -0.0000002685 25.9999689468 -14.9626695913 -155.0489908240 0.03 + 5 0.0000171479 -0.0000000839 25.9999689904 -14.9628108943 -155.0489909079 0.03 + 6 0.0000028063 -0.0000000507 25.9999689542 -14.9627864105 -155.0489909586 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489909586 a.u. +CENTER OF MASS: {-0.100763, -0.603362, -0.116098} ANGS +DIPOLE MOMENT: {-0.510769, 1.637948, -0.850216} (|D| = 1.914843) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0008427902 -0.0019148739 0.0006686732 + 0.0005198398 0.0012176998 -0.0027065843 + -0.0003822828 -0.0005513027 0.0018528315 + 0.0009714221 0.0015489362 0.0000844160 + -0.0003653728 -0.0001891417 0.0000209515 + -0.0000696914 -0.0002860125 0.0000154227 + -0.0000385547 -0.0001528231 -0.0001292829 + 0.0001509752 0.0002097332 0.0001591232 + 0.0000564523 0.0001177869 0.0000344465 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.899917e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0489909586 -7.309e-05 N 4.530e-04 N 7.268e-04 N 1.153e-02 N 1.887e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0462 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5655e-01 4.1989e-01 3.5687e-01 ... 4.1265e-02 2.2953e-02 1.7280e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.5149e-03, Expected Delta-E: -3.2927e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.27e-03 <<< + >>> Purifying P... IDMP = 2.44e-06 <<< + >>> Purifying P... IDMP = 1.10e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015141663 -155.0489991361 25.9999865299 -14.9627297460 -155.0489991361 0.04 + 2 0.0004280344 -0.0000236630 25.9999870467 -14.9626773764 -155.0490227991 0.03 + 3 0.0000721367 -0.0000017830 25.9999871186 -14.9627824142 -155.0490245821 0.03 + 4 0.0000642760 -0.0000000539 25.9999871196 -14.9626392378 -155.0490246361 0.03 + 5 0.0000035092 -0.0000000330 25.9999871805 -14.9627182491 -155.0490246691 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490246691 a.u. +CENTER OF MASS: {-0.100653, -0.603807, -0.115715} ANGS +DIPOLE MOMENT: {-0.513625, 1.638839, -0.851532} (|D| = 1.916954) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0011535381 -0.0024416498 0.0005450548 + 0.0005396990 0.0012277186 -0.0022850984 + -0.0002889238 -0.0005105501 0.0016056889 + 0.0009651319 0.0017897461 0.0000694497 + -0.0001032608 -0.0000600608 0.0000480494 + -0.0000218279 -0.0000429709 -0.0000392273 + -0.0000213502 -0.0000817101 -0.0000248027 + 0.0000419169 0.0000781490 0.0000982094 + 0.0000421555 0.0000413250 -0.0000173245 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.153707e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0490246691 -3.371e-05 N 1.390e-04 Y 2.115e-04 Y 4.515e-03 N 7.097e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0238 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5652e-01 4.1822e-01 3.4997e-01 ... 3.6925e-02 2.2580e-02 2.1104e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9171e-03, Expected Delta-E: -1.8174e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.30e-04 <<< + >>> Purifying P... IDMP = 6.29e-07 <<< + >>> Purifying P... IDMP = 7.20e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007142580 -155.0490365770 26.0000003513 -14.9626994788 -155.0490365770 0.04 + 2 0.0001919563 -0.0000057662 26.0000006289 -14.9626827112 -155.0490423432 0.03 + 3 0.0000338053 -0.0000004457 26.0000007185 -14.9627315470 -155.0490427890 0.03 + 4 0.0000309677 -0.0000000051 26.0000006880 -14.9626646053 -155.0490427941 0.03 + 5 0.0000018541 +0.0000000010 26.0000006965 -14.9627022403 -155.0490427930 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490427930 a.u. +CENTER OF MASS: {-0.100628, -0.603973, -0.115388} ANGS +DIPOLE MOMENT: {-0.515369, 1.639030, -0.851973} (|D| = 1.917780) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0012213923 -0.0024656772 0.0004178423 + 0.0005127457 0.0011435428 -0.0019540713 + -0.0002177032 -0.0004750939 0.0014451778 + 0.0009075572 0.0017901523 0.0000738321 + -0.0000079138 -0.0000185935 0.0000186342 + 0.0000046080 0.0000288462 -0.0000052732 + -0.0000065086 -0.0000292374 -0.0000041964 + -0.0000049568 -0.0000054119 0.0000231353 + 0.0000335623 0.0000314782 -0.0000150791 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.003574e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0490427930 -1.812e-05 N 3.070e-05 Y 3.469e-05 Y 1.917e-03 N 2.683e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9973 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5654e-01 4.1767e-01 3.5101e-01 ... 3.1963e-02 2.0965e-02 2.3301e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1469e-03, Expected Delta-E: -1.0639e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.01e-04 <<< + >>> Purifying P... IDMP = 2.91e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005055660 -155.0490510246 26.0000109988 -14.9626849797 -155.0490510246 0.04 + 2 0.0001246829 -0.0000028399 26.0000111514 -14.9626868229 -155.0490538646 0.03 + 3 0.0000237632 -0.0000002285 26.0000112759 -14.9626967702 -155.0490540931 0.03 + 4 0.0000153961 -0.0000002708 26.0000113480 -14.9626761816 -155.0490543639 0.03 + 5 0.0000017516 -0.0000000751 26.0000113069 -14.9626919668 -155.0490544390 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490544390 a.u. +CENTER OF MASS: {-0.100655, -0.604040, -0.115125} ANGS +DIPOLE MOMENT: {-0.516403, 1.638615, -0.852737} (|D| = 1.918044) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0012048728 -0.0024073759 0.0003892231 + 0.0005056631 0.0011141590 -0.0018635991 + -0.0001991178 -0.0004758111 0.0013936024 + 0.0008833499 0.0017555630 0.0000697341 + 0.0000027363 -0.0000123267 0.0000123617 + 0.0000109964 0.0000291149 0.0000075523 + -0.0000127031 -0.0000102905 -0.0000033031 + -0.0000109269 -0.0000153153 0.0000090698 + 0.0000248744 0.0000222856 -0.0000146404 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.250521e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0490544390 -1.165e-05 N 3.079e-05 Y 4.187e-05 Y 1.147e-03 Y 1.798e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0947 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5663e-01 4.1905e-01 3.5095e-01 ... 2.6170e-02 1.3466e-02 2.8240e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.1956e-04, Expected Delta-E: -6.4652e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.61e-04 <<< + >>> Purifying P... IDMP = 5.40e-07 <<< + >>> Purifying P... IDMP = 6.36e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005173274 -155.0490562034 26.0000183636 -14.9626753953 -155.0490562034 0.04 + 2 0.0001215816 -0.0000033371 26.0000185719 -14.9626791452 -155.0490595406 0.03 + 3 0.0000255908 -0.0000002640 26.0000187584 -14.9626886603 -155.0490598045 0.03 + 4 0.0000167879 -0.0000001081 26.0000187517 -14.9626671372 -155.0490599127 0.04 + 5 0.0000026380 -0.0000001336 26.0000187271 -14.9626847862 -155.0490600463 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490600463 a.u. +CENTER OF MASS: {-0.100702, -0.604134, -0.114771} ANGS +DIPOLE MOMENT: {-0.517976, 1.637751, -0.854014} (|D| = 1.918298) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0012127056 -0.0023769438 0.0003707095 + 0.0005038513 0.0010984948 -0.0018154020 + -0.0001742352 -0.0004707494 0.0013651677 + 0.0008576503 0.0017403244 0.0000665202 + 0.0000245591 -0.0000010631 0.0000006725 + 0.0000208935 0.0000306676 0.0000154632 + -0.0000169196 -0.0000059965 0.0000030938 + -0.0000158672 -0.0000304285 0.0000005325 + 0.0000127718 0.0000156943 -0.0000067627 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.579712e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0490600463 -5.607e-06 N 4.223e-05 Y 6.218e-05 Y 7.196e-04 Y 1.087e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8673 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5656e-01 4.1893e-01 3.5253e-01 ... 2.4688e-02 7.2571e-03 3.0437e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.7747e-04, Expected Delta-E: -3.9708e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.14e-04 <<< + >>> Purifying P... IDMP = 9.03e-07 <<< + >>> Purifying P... IDMP = 1.81e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005633216 -155.0490589186 26.0000261142 -14.9626671884 -155.0490589186 0.04 + 2 0.0001273559 -0.0000044844 26.0000263625 -14.9626721162 -155.0490634031 0.03 + 3 0.0000267056 -0.0000003530 26.0000265866 -14.9626769905 -155.0490637561 0.03 + 4 0.0000164547 +0.0000000475 26.0000265603 -14.9626603906 -155.0490637086 0.03 + 5 0.0000034046 -0.0000001025 26.0000266277 -14.9626764530 -155.0490638111 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490638111 a.u. +CENTER OF MASS: {-0.100808, -0.604237, -0.114296} ANGS +DIPOLE MOMENT: {-0.519519, 1.636425, -0.855949} (|D| = 1.918446) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0011883710 -0.0023293274 0.0003750627 + 0.0004988992 0.0010917394 -0.0018258571 + -0.0001667701 -0.0004718872 0.0013606033 + 0.0008518171 0.0017165023 0.0000669067 + 0.0000177103 -0.0000021370 -0.0000010770 + 0.0000197376 0.0000161064 0.0000154407 + -0.0000232942 -0.0000022038 0.0000073148 + -0.0000072947 -0.0000250381 0.0000022025 + -0.0000024305 0.0000062493 -0.0000005971 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.565198e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0490638111 -3.765e-06 N 3.042e-05 Y 4.090e-05 Y 4.775e-04 Y 7.180e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9481 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5654e-01 4.1875e-01 3.5088e-01 ... 2.3809e-02 4.3181e-03 3.4398e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.4948e-04, Expected Delta-E: -2.4057e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.42e-04 <<< + >>> Purifying P... IDMP = 1.02e-06 <<< + >>> Purifying P... IDMP = 2.34e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006104136 -155.0490599861 26.0000326047 -14.9626633723 -155.0490599861 0.04 + 2 0.0001423257 -0.0000053014 26.0000329997 -14.9626670205 -155.0490652875 0.03 + 3 0.0000281365 -0.0000003579 26.0000330540 -14.9626737701 -155.0490656454 0.03 + 4 0.0000184045 -0.0000000904 26.0000330855 -14.9626533844 -155.0490657358 0.03 + 5 0.0000037025 +0.0000000068 26.0000330649 -14.9626721343 -155.0490657290 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490657290 a.u. +CENTER OF MASS: {-0.100945, -0.604341, -0.113740} ANGS +DIPOLE MOMENT: {-0.520711, 1.634832, -0.858458} (|D| = 1.918532) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0011602845 -0.0022975386 0.0003978532 + 0.0004882193 0.0010859701 -0.0018659559 + -0.0001666620 -0.0004701330 0.0013781285 + 0.0008552438 0.0017015613 0.0000633288 + 0.0000042610 -0.0000038063 0.0000005684 + 0.0000097595 0.0000021757 0.0000056639 + -0.0000210406 -0.0000081118 0.0000055310 + 0.0000045388 -0.0000135261 0.0000085301 + -0.0000140342 0.0000034077 0.0000063539 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0490657290 -1.918e-06 N 1.636e-05 Y 2.657e-05 Y 3.495e-04 Y 5.280e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.7972 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5654e-01 4.1878e-01 3.5098e-01 ... 2.1962e-02 4.4623e-03 2.8954e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.1294e-04, Expected Delta-E: -1.4064e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.92e-04 <<< + >>> Purifying P... IDMP = 1.41e-07 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003038791 -155.0490664758 26.0000354448 -14.9626683322 -155.0490664758 0.04 + 2 0.0000683436 -0.0000010924 26.0000355950 -14.9626606844 -155.0490675682 0.03 + 3 0.0000153186 -0.0000000374 26.0000355017 -14.9626744279 -155.0490676056 0.03 + 4 0.0000113300 -0.0000001846 26.0000355475 -14.9626528901 -155.0490677903 0.03 + 5 0.0000011524 +0.0000003248 26.0000354609 -14.9626665558 -155.0490674654 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490674654 a.u. +CENTER OF MASS: {-0.101004, -0.604364, -0.113498} ANGS +DIPOLE MOMENT: {-0.520747, 1.634023, -0.859835} (|D| = 1.918469) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0011423477 -0.0022892593 0.0004162857 + 0.0004811623 0.0010831543 -0.0018800195 + -0.0001763200 -0.0004684717 0.0013845003 + 0.0008596750 0.0016953900 0.0000594553 + -0.0000043948 -0.0000056171 0.0000014123 + 0.0000027849 -0.0000021662 -0.0000019670 + -0.0000156788 -0.0000078382 0.0000038231 + 0.0000090858 -0.0000044297 0.0000115204 + -0.0000139636 -0.0000007604 0.0000049891 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0490674654 -1.736e-06 N 1.391e-05 Y 1.741e-05 Y 2.129e-04 Y 3.076e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.2347 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5660e-01 4.1878e-01 3.5222e-01 ... 1.4076e-02 4.4756e-03 2.1668e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.6772e-04, Expected Delta-E: -8.7632e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.34e-04 <<< + >>> Purifying P... IDMP = 1.78e-07 <<< + >>> Purifying P... IDMP = 8.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003904366 -155.0490674689 26.0000351687 -14.9626635003 -155.0490674689 0.04 + 2 0.0000897629 -0.0000017663 26.0000352853 -14.9626596267 -155.0490692353 0.03 + 3 0.0000189624 -0.0000001212 26.0000352529 -14.9626728275 -155.0490693565 0.03 + 4 0.0000129024 +0.0000002096 26.0000352753 -14.9626501500 -155.0490691468 0.03 + 5 0.0000015886 -0.0000000254 26.0000352309 -14.9626655987 -155.0490691722 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490691722 a.u. +CENTER OF MASS: {-0.101043, -0.604375, -0.113223} ANGS +DIPOLE MOMENT: {-0.520623, 1.632941, -0.861770} (|D| = 1.918383) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0011378374 -0.0022944583 0.0004350693 + 0.0004734649 0.0010736023 -0.0018810386 + -0.0001850312 -0.0004631750 0.0013882637 + 0.0008592833 0.0016966763 0.0000546515 + -0.0000020872 -0.0000037632 -0.0000032731 + -0.0000009226 0.0000002409 -0.0000088745 + -0.0000065400 -0.0000058903 0.0000013835 + 0.0000086181 -0.0000004826 0.0000083573 + -0.0000089441 -0.0000027507 0.0000054593 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0490691722 -1.707e-06 N 1.171e-05 Y 1.675e-05 Y 2.677e-04 Y 5.866e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.9476 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5665e-01 4.1936e-01 3.5172e-01 ... 8.9993e-03 4.4766e-03 2.3241e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.2174e-04, Expected Delta-E: -5.3713e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.36e-04 <<< + >>> Purifying P... IDMP = 7.16e-08 <<< + >>> Purifying P... IDMP = 2.95e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0002474785 -155.0490688020 26.0000326874 -14.9626653428 -155.0490688020 0.04 + 2 0.0000503285 -0.0000005817 26.0000326689 -14.9626569130 -155.0490693837 0.03 + 3 0.0000111982 -0.0000000518 26.0000326615 -14.9626726835 -155.0490694355 0.03 + 4 0.0000086563 -0.0000001910 26.0000326400 -14.9626518631 -155.0490696264 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490696264 a.u. +CENTER OF MASS: {-0.101005, -0.604321, -0.113169} ANGS +DIPOLE MOMENT: {-0.520106, 1.632302, -0.862811} (|D| = 1.918167) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0011344229 -0.0022964313 0.0004425380 + 0.0004720475 0.0010749515 -0.0018778167 + -0.0001968749 -0.0004627507 0.0013924698 + 0.0008600324 0.0016942353 0.0000545753 + -0.0000043280 -0.0000051222 -0.0000036257 + -0.0000026778 -0.0000001450 -0.0000105719 + 0.0000000308 -0.0000022605 -0.0000010085 + 0.0000062227 0.0000023111 0.0000050472 + -0.0000000288 -0.0000047887 -0.0000016077 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0490696264 -4.542e-07 Y 1.180e-05 Y 1.827e-05 Y 3.217e-04 Y 7.704e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0490696264 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 31/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 5.166175 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.390e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398385e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0490696264 - - 1.180e-05 Y 1.827e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7485e-02, Expected Delta-E: -3.6213e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.65e-03 <<< + >>> Purifying P... IDMP = 7.31e-05 <<< + >>> Purifying P... IDMP = 8.07e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0044352452 -155.0489004923 26.0002260223 -14.9626090455 -155.0489004923 0.04 + 2 0.0013586253 -0.0002652132 26.0002255955 -14.9625366779 -155.0491657055 0.03 + 3 0.0001853810 -0.0000198101 26.0002250703 -14.9627575118 -155.0491855156 0.03 + 4 0.0001578457 -0.0000005763 26.0002250415 -14.9624386442 -155.0491860920 0.03 + 5 0.0000243791 -0.0000000969 26.0002250114 -14.9626454775 -155.0491861889 0.03 + 6 0.0000052741 +0.0000002265 26.0002249526 -14.9626172231 -155.0491859624 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491859624 a.u. +CENTER OF MASS: {-0.101094, -0.603804, -0.111437} ANGS +DIPOLE MOMENT: {-0.520353, 1.636103, -0.856943} (|D| = 1.918841) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000129318 0.0001246723 -0.0007370782 + -0.0001701306 -0.0006006872 0.0019041120 + 0.0001861382 0.0001402275 -0.0004688511 + 0.0000964092 0.0004904826 0.0000877457 + 0.0001845590 -0.0001384720 -0.0005196351 + -0.0001923835 0.0000416314 0.0005360004 + 0.0004302612 0.0008623174 0.0001228752 + -0.0004908574 -0.0007305470 -0.0007820579 + -0.0000569292 -0.0001896205 -0.0001431120 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.485514e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0491859624 -1.168e-04 N 8.910e-04 N 1.645e-03 N 1.759e-02 N 3.142e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 3.2251 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5498e-01 4.1763e-01 3.4699e-01 ... 4.9938e-02 2.3001e-02 8.4415e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4624e-02, Expected Delta-E: -4.6922e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.00e-03 <<< + >>> Purifying P... IDMP = 2.12e-05 <<< + >>> Purifying P... IDMP = 8.50e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0044418398 -155.0490643631 26.0003625949 -14.9626661786 -155.0490643631 0.04 + 2 0.0012855307 -0.0001824881 26.0003615146 -14.9629817136 -155.0492468511 0.03 + 3 0.0002216916 -0.0000140082 26.0003613544 -14.9626790801 -155.0492608593 0.03 + 4 0.0001639642 -0.0000003527 26.0003612124 -14.9630865295 -155.0492612120 0.03 + 5 0.0000099804 -0.0000001213 26.0003612833 -14.9628627627 -155.0492613334 0.03 + 6 0.0000056773 +0.0000000250 26.0003613474 -14.9628570992 -155.0492613084 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492613084 a.u. +CENTER OF MASS: {-0.101189, -0.603111, -0.111233} ANGS +DIPOLE MOMENT: {-0.518747, 1.633785, -0.858542} (|D| = 1.917146) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005483648 0.0011031050 -0.0007414259 + -0.0003302068 -0.0007777926 0.0015216895 + 0.0001045536 -0.0000023006 -0.0003236092 + -0.0000282779 -0.0001562865 0.0000716874 + -0.0001615347 -0.0002156454 -0.0004519778 + -0.0002145325 -0.0002271695 0.0006279321 + 0.0002687466 0.0006439154 -0.0001826629 + -0.0002135500 -0.0004231335 -0.0006219211 + 0.0000264325 0.0000553169 0.0001002875 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.150069e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0492613084 -7.535e-05 N 6.826e-04 N 1.061e-03 N 1.462e-02 N 2.485e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.6058 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5652e-01 4.1890e-01 3.5340e-01 ... 4.9866e-02 2.3001e-02 3.1387e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.3824e-02, Expected Delta-E: -5.4537e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.74e-03 <<< + >>> Purifying P... IDMP = 1.81e-05 <<< + >>> Purifying P... IDMP = 5.78e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0045201970 -155.0491440481 26.0004430977 -14.9626969730 -155.0491440481 0.04 + 2 0.0012887646 -0.0001668318 26.0004421875 -14.9629172981 -155.0493108798 0.03 + 3 0.0002440119 -0.0000125799 26.0004421151 -14.9626453759 -155.0493234598 0.03 + 4 0.0001594475 -0.0000003186 26.0004419585 -14.9630053593 -155.0493237784 0.03 + 5 0.0000177575 -0.0000001124 26.0004420317 -14.9628019857 -155.0493238908 0.03 + 6 0.0000032143 -0.0000000291 26.0004420446 -14.9628114965 -155.0493239199 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493239199 a.u. +CENTER OF MASS: {-0.100858, -0.602461, -0.112670} ANGS +DIPOLE MOMENT: {-0.520723, 1.629174, -0.862037} (|D| = 1.915325) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003166232 0.0004944743 -0.0001577009 + -0.0000501614 0.0000022604 -0.0002755090 + -0.0001200259 -0.0002044233 0.0004003813 + 0.0000536579 0.0000058136 -0.0000663810 + -0.0002725575 -0.0001334206 -0.0000870959 + -0.0000865882 -0.0003464408 0.0002995915 + 0.0000116151 0.0001255143 -0.0001340474 + 0.0001049704 0.0000543823 -0.0000501445 + 0.0000424676 0.0000018462 0.0000709088 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.126095e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0493239199 -6.261e-05 N 3.975e-04 N 7.855e-04 N 1.382e-02 N 1.987e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1481 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5646e-01 4.1889e-01 3.5529e-01 ... 4.6505e-02 2.3005e-02 2.9973e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 7.8161e-03, Expected Delta-E: -1.7827e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.27e-03 <<< + >>> Purifying P... IDMP = 6.47e-06 <<< + >>> Purifying P... IDMP = 6.98e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026130558 -155.0492834970 26.0004838577 -14.9627919980 -155.0492834970 0.04 + 2 0.0007858536 -0.0000549290 26.0004837965 -14.9629269880 -155.0493384260 0.03 + 3 0.0001320520 -0.0000041280 26.0004839149 -14.9627986805 -155.0493425541 0.03 + 4 0.0000816380 -0.0000001325 26.0004839817 -14.9629713404 -155.0493426866 0.03 + 5 0.0000106475 -0.0000000073 26.0004839219 -14.9628690992 -155.0493426939 0.03 + 6 0.0000013340 +0.0000000874 26.0004839704 -14.9628778834 -155.0493426065 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493426065 a.u. +CENTER OF MASS: {-0.100481, -0.602368, -0.113830} ANGS +DIPOLE MOMENT: {-0.525580, 1.630141, -0.859841} (|D| = 1.916486) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000838758 -0.0002458296 0.0000462113 + 0.0000519290 0.0002630851 -0.0006655121 + -0.0000903710 -0.0001388173 0.0004758071 + 0.0001304930 0.0002764756 -0.0000690183 + -0.0000639226 -0.0000095671 0.0000294322 + -0.0000117634 -0.0001409085 0.0000561173 + -0.0000323478 -0.0000302855 0.0000157397 + 0.0000665508 0.0000427718 0.0000718631 + 0.0000333082 -0.0000169213 0.0000393596 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.897774e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0493426065 -1.869e-05 N 1.720e-04 Y 2.801e-04 Y 7.816e-03 N 1.223e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0482 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5632e-01 4.1913e-01 3.5173e-01 ... 3.6286e-02 2.2987e-02 3.2882e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.6824e-03, Expected Delta-E: -6.7909e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.44e-03 <<< + >>> Purifying P... IDMP = 2.95e-06 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011186722 -155.0493353318 26.0005054530 -14.9628091185 -155.0493353318 0.04 + 2 0.0003534232 -0.0000137013 26.0005057158 -14.9628978746 -155.0493490331 0.03 + 3 0.0000830585 -0.0000009904 26.0005058215 -14.9628117678 -155.0493500236 0.03 + 4 0.0000456298 -0.0000000362 26.0005058540 -14.9629140029 -155.0493500598 0.03 + 5 0.0000066654 +0.0000000247 26.0005057244 -14.9628587415 -155.0493500351 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493500351 a.u. +CENTER OF MASS: {-0.100221, -0.602332, -0.114763} ANGS +DIPOLE MOMENT: {-0.529640, 1.632444, -0.855022} (|D| = 1.917408) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002316998 -0.0004610876 0.0001098585 + 0.0000979220 0.0002530846 -0.0004390209 + -0.0000648127 -0.0001194325 0.0002958871 + 0.0001479316 0.0003359609 -0.0000342476 + 0.0000276222 0.0000392074 0.0000057786 + 0.0000151366 -0.0000145451 -0.0000401529 + -0.0000175501 0.0000072786 0.0000525523 + 0.0000118444 0.0000147648 0.0000351929 + 0.0000136083 -0.0000552312 0.0000141529 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.152231e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0493500351 -7.429e-06 N 4.947e-05 Y 6.117e-05 Y 3.682e-03 N 5.798e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0939 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5644e-01 4.2108e-01 3.5422e-01 ... 2.7131e-02 2.2449e-02 3.6157e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9585e-03, Expected Delta-E: -3.4017e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.12e-03 <<< + >>> Purifying P... IDMP = 1.77e-06 <<< + >>> Purifying P... IDMP = 5.15e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006691745 -155.0493469515 26.0005139991 -14.9628349215 -155.0493469515 0.04 + 2 0.0001745525 -0.0000067143 26.0005142077 -14.9629515806 -155.0493536659 0.03 + 3 0.0000969845 -0.0000004446 26.0005143056 -14.9628228347 -155.0493541104 0.03 + 4 0.0000330562 -0.0000000396 26.0005143153 -14.9629383419 -155.0493541500 0.03 + 5 0.0000036753 +0.0000000066 26.0005142863 -14.9628991815 -155.0493541434 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493541434 a.u. +CENTER OF MASS: {-0.099972, -0.602183, -0.115712} ANGS +DIPOLE MOMENT: {-0.533071, 1.634635, -0.849796} (|D| = 1.917902) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002521373 -0.0004708416 0.0001442141 + 0.0000836200 0.0001862685 -0.0002775675 + -0.0000254823 -0.0000910179 0.0002090462 + 0.0001373519 0.0003180139 -0.0000165289 + 0.0000452805 0.0000448236 -0.0000301528 + 0.0000247425 0.0000371966 -0.0000684239 + 0.0000007443 0.0000135906 0.0000287535 + -0.0000127716 -0.0000039028 -0.0000074493 + -0.0000013442 -0.0000341286 0.0000181076 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.995783e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0493541434 -4.108e-06 N 6.259e-05 Y 1.028e-04 Y 1.959e-03 N 3.042e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2077 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5646e-01 4.2075e-01 3.5515e-01 ... 2.3581e-02 1.6719e-02 3.7294e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.0575e-03, Expected Delta-E: -1.9849e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.42e-04 <<< + >>> Purifying P... IDMP = 1.28e-06 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005947657 -155.0493503979 26.0005129861 -14.9628689016 -155.0493503979 0.04 + 2 0.0002033881 -0.0000058843 26.0005131388 -14.9629597345 -155.0493562822 0.03 + 3 0.0000909408 -0.0000003694 26.0005131480 -14.9628463566 -155.0493566516 0.03 + 4 0.0000296441 -0.0000000334 26.0005131526 -14.9629496420 -155.0493566850 0.03 + 5 0.0000031527 +0.0000000135 26.0005132057 -14.9629138305 -155.0493566716 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493566716 a.u. +CENTER OF MASS: {-0.099684, -0.601908, -0.116826} ANGS +DIPOLE MOMENT: {-0.535988, 1.636491, -0.844292} (|D| = 1.917867) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002044064 -0.0003916815 0.0001631809 + 0.0000700254 0.0001469205 -0.0001975141 + -0.0000139120 -0.0000812141 0.0001585476 + 0.0001222923 0.0002715781 -0.0000132782 + 0.0000286389 0.0000267461 -0.0000416218 + 0.0000208392 0.0000358806 -0.0000620992 + 0.0000084765 0.0000230186 0.0000094913 + -0.0000138484 0.0000004341 -0.0000235718 + -0.0000181073 -0.0000316856 0.0000068661 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.247061e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0493566716 -2.528e-06 N 6.043e-05 Y 8.230e-05 Y 1.058e-03 Y 1.872e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2737 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5656e-01 4.2100e-01 3.5301e-01 ... 2.3237e-02 1.0310e-02 4.0750e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.2491e-04, Expected Delta-E: -1.1616e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.58e-04 <<< + >>> Purifying P... IDMP = 1.01e-06 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006267397 -155.0493509914 26.0005053459 -14.9629115671 -155.0493509914 0.04 + 2 0.0002087649 -0.0000055881 26.0005053060 -14.9629913585 -155.0493565795 0.03 + 3 0.0000779658 -0.0000003846 26.0005052925 -14.9628904724 -155.0493569641 0.03 + 4 0.0000291695 -0.0000000356 26.0005053027 -14.9629861743 -155.0493569997 0.03 + 5 0.0000028180 -0.0000003571 26.0005053630 -14.9629511998 -155.0493573568 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493573568 a.u. +CENTER OF MASS: {-0.099348, -0.601548, -0.117948} ANGS +DIPOLE MOMENT: {-0.538213, 1.637998, -0.839218} (|D| = 1.917550) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001471504 -0.0002952042 0.0001365425 + 0.0000504894 0.0001202094 -0.0002010014 + -0.0000075550 -0.0000623665 0.0001564934 + 0.0001042837 0.0002212232 -0.0000132286 + 0.0000110200 0.0000065549 -0.0000287553 + 0.0000065641 0.0000124665 -0.0000283811 + 0.0000117977 0.0000113449 -0.0000060047 + -0.0000041035 -0.0000019872 -0.0000223066 + -0.0000253490 -0.0000122400 0.0000066426 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.577328e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0493573568 -6.852e-07 Y 3.060e-05 Y 4.966e-05 Y 6.249e-04 Y 1.177e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0493573568 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 32/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 5.305801 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.410e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.422037e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0493573568 - - 3.060e-05 Y 4.966e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7732e-02, Expected Delta-E: 1.4624e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.76e-03 <<< + >>> Purifying P... IDMP = 7.74e-05 <<< + >>> Purifying P... IDMP = 9.36e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0048745002 -155.0490326992 26.0006558392 -14.9630476908 -155.0490326992 0.04 + 2 0.0015362302 -0.0002436340 26.0006564800 -14.9628462924 -155.0492763332 0.03 + 3 0.0002041733 -0.0000178807 26.0006563784 -14.9632036242 -155.0492942139 0.03 + 4 0.0001962461 -0.0000005255 26.0006567140 -14.9627496940 -155.0492947394 0.03 + 5 0.0000185394 -0.0000001455 26.0006567098 -14.9630037282 -155.0492948848 0.03 + 6 0.0000067154 +0.0000000508 26.0006566756 -14.9629894044 -155.0492948340 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492948340 a.u. +CENTER OF MASS: {-0.099512, -0.600958, -0.116932} ANGS +DIPOLE MOMENT: {-0.536309, 1.643210, -0.830044} (|D| = 1.917483) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008342605 0.0018515000 -0.0015244465 + -0.0006202632 -0.0015289580 0.0037064083 + 0.0002888075 0.0006295108 -0.0017379047 + -0.0005353113 -0.0009430892 0.0001686654 + 0.0003884123 -0.0001148925 -0.0003800471 + -0.0001871187 0.0001185519 0.0005717949 + 0.0004296512 0.0009072731 0.0001418821 + -0.0005142648 -0.0007159547 -0.0008016236 + -0.0000841793 -0.0002039415 -0.0001447302 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.631613e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0492948340 6.184e-05 N 9.435e-04 N 1.725e-03 N 1.831e-02 N 3.282e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.4228 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5520e-01 4.1837e-01 3.4751e-01 ... 4.9948e-02 2.3001e-02 8.6782e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.4574e-02, Expected Delta-E: 6.5249e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.90e-03 <<< + >>> Purifying P... IDMP = 2.09e-05 <<< + >>> Purifying P... IDMP = 8.89e-10 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0044782133 -155.0490920151 26.0007232587 -14.9629393884 -155.0490920151 0.04 + 2 0.0013108551 -0.0001490713 26.0007225303 -14.9632042318 -155.0492410865 0.03 + 3 0.0002151026 -0.0000112348 26.0007226229 -14.9629396640 -155.0492523212 0.03 + 4 0.0001605511 -0.0000003106 26.0007226496 -14.9633012301 -155.0492526319 0.03 + 5 0.0000070409 -0.0000001373 26.0007228325 -14.9631046726 -155.0492527692 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492527692 a.u. +CENTER OF MASS: {-0.099667, -0.600344, -0.117265} ANGS +DIPOLE MOMENT: {-0.532728, 1.642226, -0.829846} (|D| = 1.915554) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0014043015 0.0031208613 -0.0017980068 + -0.0007782076 -0.0017181769 0.0032610562 + 0.0002373275 0.0004263629 -0.0015850777 + -0.0007799354 -0.0017802388 0.0004186920 + -0.0000038044 -0.0002185895 -0.0003409612 + -0.0001884311 -0.0001734563 0.0007207271 + 0.0002807489 0.0006614967 -0.0001724706 + -0.0001798528 -0.0003609046 -0.0006188008 + 0.0000078556 0.0000426478 0.0001148377 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.239656e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0492527692 4.206e-05 N 6.521e-04 N 9.539e-04 N 1.457e-02 N 2.520e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.6447 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5637e-01 4.1892e-01 3.5090e-01 ... 4.9841e-02 2.3004e-02 4.4156e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.2986e-02, Expected Delta-E: 2.9087e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.99e-03 <<< + >>> Purifying P... IDMP = 1.17e-05 <<< + >>> Purifying P... IDMP = 2.56e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038028211 -155.0491185932 26.0007591427 -14.9628724843 -155.0491185932 0.04 + 2 0.0010995562 -0.0001048672 26.0007582058 -14.9630308750 -155.0492234604 0.03 + 3 0.0001964767 -0.0000079867 26.0007585383 -14.9627950550 -155.0492314471 0.03 + 4 0.0001339735 -0.0000002195 26.0007584633 -14.9630946036 -155.0492316666 0.03 + 5 0.0000114870 -0.0000001301 26.0007586739 -14.9629340742 -155.0492317967 0.03 + 6 0.0000030996 -0.0000000547 26.0007585741 -14.9629509919 -155.0492318514 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492318514 a.u. +CENTER OF MASS: {-0.099810, -0.600102, -0.118778} ANGS +DIPOLE MOMENT: {-0.530848, 1.641229, -0.830259} (|D| = 1.914357) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0014320905 0.0029649840 -0.0012544040 + -0.0004882450 -0.0010917442 0.0017661856 + 0.0000336717 0.0002627930 -0.0010444388 + -0.0008395565 -0.0018337494 0.0004755833 + -0.0002627192 -0.0001973984 -0.0001490962 + -0.0000921501 -0.0003760629 0.0003778359 + 0.0001136491 0.0002363511 -0.0000947543 + 0.0000915960 0.0000921818 -0.0001262024 + 0.0000116682 -0.0000573485 0.0000492897 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.180831e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0492318514 2.092e-05 N 4.400e-04 N 8.258e-04 N 1.299e-02 N 1.893e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7192 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5630e-01 4.1913e-01 3.5319e-01 ... 4.7572e-02 2.3012e-02 3.6923e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 8.4530e-03, Expected Delta-E: 2.7767e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.24e-03 <<< + >>> Purifying P... IDMP = 6.80e-06 <<< + >>> Purifying P... IDMP = 8.53e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0023298595 -155.0491599386 26.0007720781 -14.9629561965 -155.0491599386 0.04 + 2 0.0006940973 -0.0000436842 26.0007718269 -14.9630715261 -155.0492036228 0.03 + 3 0.0001338195 -0.0000033249 26.0007722846 -14.9629351133 -155.0492069477 0.03 + 4 0.0000799383 -0.0000000811 26.0007722765 -14.9631085715 -155.0492070288 0.03 + 5 0.0000099199 -0.0000000302 26.0007723240 -14.9630110693 -155.0492070590 0.03 + 6 0.0000028927 -0.0000001026 26.0007723426 -14.9630256122 -155.0492071615 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492071615 a.u. +CENTER OF MASS: {-0.100178, -0.600527, -0.119926} ANGS +DIPOLE MOMENT: {-0.530649, 1.645332, -0.826353} (|D| = 1.916133) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011322445 0.0022787854 -0.0008423918 + -0.0003976567 -0.0008502534 0.0012723734 + 0.0000720007 0.0003546088 -0.0009092627 + -0.0007582832 -0.0015801529 0.0004366371 + -0.0001437282 -0.0000839091 -0.0000659261 + -0.0000503541 -0.0002194224 0.0000605718 + 0.0000689766 0.0000276227 0.0000069463 + 0.0000633566 0.0001088511 0.0000046911 + 0.0000134413 -0.0000361243 0.0000363598 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.931101e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0492071615 2.469e-05 N 2.547e-04 Y 4.106e-04 Y 8.453e-03 N 1.344e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8892 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5624e-01 4.2023e-01 3.5036e-01 ... 3.7733e-02 2.2911e-02 3.3178e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 4.5746e-03, Expected Delta-E: 2.0129e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.52e-03 <<< + >>> Purifying P... IDMP = 3.14e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011845557 -155.0491684101 26.0007863850 -14.9629743379 -155.0491684101 0.04 + 2 0.0003033517 -0.0000172782 26.0007863770 -14.9630208195 -155.0491856883 0.03 + 3 0.0001112275 -0.0000012631 26.0007866682 -14.9629523827 -155.0491869514 0.03 + 4 0.0000440366 -0.0000000498 26.0007866955 -14.9630425405 -155.0491870012 0.03 + 5 0.0000103977 -0.0000000053 26.0007867440 -14.9629858422 -155.0491870065 0.03 + 6 0.0000022736 -0.0000001471 26.0007867311 -14.9630028304 -155.0491871535 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491871535 a.u. +CENTER OF MASS: {-0.100769, -0.601078, -0.120892} ANGS +DIPOLE MOMENT: {-0.529460, 1.650774, -0.820198} (|D| = 1.917839) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009195989 0.0018613803 -0.0006955423 + -0.0003448733 -0.0008490107 0.0014620851 + 0.0000956382 0.0003921403 -0.0010732590 + -0.0006792203 -0.0014165028 0.0004020027 + -0.0000169094 0.0000130605 -0.0000401934 + -0.0000427876 -0.0000679243 -0.0000843629 + 0.0000668529 0.0000473348 0.0000387220 + 0.0000040590 0.0000905786 -0.0000121123 + -0.0000023589 -0.0000710479 0.0000026618 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.172450e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0491871535 2.001e-05 N 9.965e-05 Y 1.433e-04 Y 4.575e-03 N 7.274e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9940 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5635e-01 4.2121e-01 3.5213e-01 ... 2.7066e-02 2.1307e-02 3.1459e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 2.4909e-03, Expected Delta-E: 1.2649e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.19e-03 <<< + >>> Purifying P... IDMP = 2.00e-06 <<< + >>> Purifying P... IDMP = 7.43e-12 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010477031 -155.0491619052 26.0008038735 -14.9630025869 -155.0491619052 0.04 + 2 0.0002487883 -0.0000133346 26.0008036543 -14.9630508129 -155.0491752398 0.03 + 3 0.0001083784 -0.0000009206 26.0008038263 -14.9629686729 -155.0491761604 0.03 + 4 0.0000397605 -0.0000000556 26.0008038552 -14.9630659857 -155.0491762161 0.03 + 5 0.0000072147 -0.0000000053 26.0008038982 -14.9630135368 -155.0491762214 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491762214 a.u. +CENTER OF MASS: {-0.101545, -0.601564, -0.121777} ANGS +DIPOLE MOMENT: {-0.526730, 1.656016, -0.813857} (|D| = 1.918905) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008139859 0.0016902552 -0.0006997542 + -0.0003670408 -0.0009185201 0.0016499161 + 0.0001511782 0.0004284804 -0.0011671044 + -0.0006434844 -0.0013448355 0.0003754892 + 0.0000524603 0.0000676836 -0.0000185685 + -0.0000384693 0.0000225792 -0.0001168675 + 0.0000730591 0.0000452078 0.0000187191 + -0.0000305969 0.0000488087 -0.0000480932 + -0.0000110894 -0.0000396549 0.0000062657 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.117645e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0491762214 1.093e-05 N 1.096e-04 Y 1.965e-04 Y 2.491e-03 N 3.794e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8642 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5635e-01 4.2131e-01 3.5494e-01 ... 2.4151e-02 1.2680e-02 2.9379e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.3956e-03, Expected Delta-E: 6.8353e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.52e-03 <<< + >>> Purifying P... IDMP = 3.43e-06 <<< + >>> Purifying P... IDMP = 2.20e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012700642 -155.0491405601 26.0008333852 -14.9630158929 -155.0491405601 0.04 + 2 0.0003521329 -0.0000272153 26.0008329402 -14.9630765025 -155.0491677754 0.03 + 3 0.0001445378 -0.0000019048 26.0008330054 -14.9629440153 -155.0491696802 0.03 + 4 0.0000592016 -0.0000000421 26.0008328486 -14.9630963796 -155.0491697223 0.03 + 5 0.0000080562 -0.0000000409 26.0008329712 -14.9630194419 -155.0491697632 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491697632 a.u. +CENTER OF MASS: {-0.102732, -0.602080, -0.122993} ANGS +DIPOLE MOMENT: {-0.521224, 1.662348, -0.805824} (|D| = 1.919487) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007916823 0.0016373079 -0.0007628143 + -0.0003953610 -0.0009910098 0.0018102085 + 0.0001876065 0.0004468477 -0.0012423314 + -0.0006269530 -0.0013132536 0.0003490717 + 0.0000819084 0.0000936004 0.0000090844 + -0.0000283671 0.0000743348 -0.0000885878 + 0.0000562378 0.0000549283 -0.0000083925 + -0.0000428009 0.0000227383 -0.0000657989 + -0.0000239544 -0.0000254889 -0.0000004367 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.320653e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0491697632 6.458e-06 N 1.479e-04 Y 2.830e-04 Y 1.396e-03 N 1.849e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9448 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5638e-01 4.2145e-01 3.5365e-01 ... 2.3796e-02 7.4486e-03 2.9550e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.3104e-04, Expected Delta-E: 3.8739e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.65e-03 <<< + >>> Purifying P... IDMP = 3.70e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014560278 -155.0491335912 26.0008655851 -14.9630465234 -155.0491335912 0.04 + 2 0.0003617397 -0.0000306180 26.0008648459 -14.9630883017 -155.0491642092 0.03 + 3 0.0001331674 -0.0000022148 26.0008649077 -14.9629639576 -155.0491664240 0.03 + 4 0.0000647473 -0.0000000307 26.0008647398 -14.9631181130 -155.0491664547 0.03 + 5 0.0000077477 -0.0000000081 26.0008647386 -14.9630350248 -155.0491664628 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491664628 a.u. +CENTER OF MASS: {-0.103962, -0.602378, -0.124155} ANGS +DIPOLE MOMENT: {-0.514047, 1.667689, -0.798805} (|D| = 1.919250) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008779706 0.0017889741 -0.0008496744 + -0.0004301256 -0.0010287722 0.0018178037 + 0.0002020248 0.0004636596 -0.0012360637 + -0.0006719399 -0.0013638582 0.0003387635 + 0.0000559519 0.0000574082 0.0000159303 + -0.0000065543 0.0000563619 -0.0000222583 + 0.0000290507 0.0000319596 -0.0000160147 + -0.0000295646 -0.0000026241 -0.0000492949 + -0.0000268137 -0.0000031126 0.0000008078 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.622059e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0491664628 3.300e-06 N 9.778e-05 Y 1.735e-04 Y 8.310e-04 Y 1.294e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8520 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5637e-01 4.2162e-01 3.5146e-01 ... 2.3583e-02 6.1822e-03 3.1445e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.8908e-04, Expected Delta-E: 2.9717e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.08e-04 <<< + >>> Purifying P... IDMP = 6.08e-07 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005047300 -155.0491590767 26.0008772704 -14.9630441255 -155.0491590767 0.04 + 2 0.0001213581 -0.0000038589 26.0008767924 -14.9630519081 -155.0491629355 0.03 + 3 0.0000410845 -0.0000002810 26.0008766992 -14.9630131513 -155.0491632165 0.03 + 4 0.0000231154 -0.0000000362 26.0008767357 -14.9630654015 -155.0491632528 0.03 + 5 0.0000029555 +0.0000000630 26.0008767227 -14.9630348962 -155.0491631897 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491631897 a.u. +CENTER OF MASS: {-0.104338, -0.602335, -0.124510} ANGS +DIPOLE MOMENT: {-0.510725, 1.668955, -0.797126} (|D| = 1.918765) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009660378 0.0019509488 -0.0008656139 + -0.0004319774 -0.0010106472 0.0017503489 + 0.0001840942 0.0004565294 -0.0012135630 + -0.0007178727 -0.0014305967 0.0003470495 + 0.0000184487 0.0000125496 0.0000043863 + 0.0000023168 0.0000143884 0.0000041792 + 0.0000073095 0.0000149644 -0.0000064509 + -0.0000076559 -0.0000015192 -0.0000199712 + -0.0000206993 -0.0000066103 -0.0000003674 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.591095e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0491631897 3.273e-06 N 2.813e-05 Y 3.857e-05 Y 4.891e-04 Y 7.952e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1014 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5635e-01 4.2167e-01 3.5121e-01 ... 2.2759e-02 5.9432e-03 3.2387e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.8977e-04, Expected Delta-E: 1.9512e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.76e-04 <<< + >>> Purifying P... IDMP = 1.02e-07 <<< + >>> Purifying P... IDMP = 6.11e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0001509244 -155.0491609107 26.0008789919 -14.9630430755 -155.0491609107 0.04 + 2 0.0000335072 -0.0000004020 26.0008788761 -14.9630338006 -155.0491613127 0.03 + 3 0.0000073534 -0.0000000168 26.0008786970 -14.9630399443 -155.0491613295 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491613295 a.u. +CENTER OF MASS: {-0.104365, -0.602268, -0.124556} ANGS +DIPOLE MOMENT: {-0.509594, 1.669070, -0.797016} (|D| = 1.918519) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009963070 0.0020127184 -0.0008618814 + -0.0004269568 -0.0009923591 0.0017096135 + 0.0001713888 0.0004519693 -0.0011994221 + -0.0007374418 -0.0014558597 0.0003490997 + 0.0000026585 -0.0000052196 -0.0000017670 + 0.0000025938 -0.0000051486 0.0000049114 + -0.0000009582 -0.0000012755 0.0000005791 + 0.0000012815 -0.0000015392 -0.0000019029 + -0.0000088763 -0.0000032848 0.0000007631 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0491613295 1.860e-06 N 9.193e-06 Y 1.830e-05 Y 2.898e-04 Y 5.205e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9534 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5638e-01 4.2167e-01 3.5203e-01 ... 1.8701e-02 6.6255e-03 3.7803e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.0134e-04, Expected Delta-E: 1.1987e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.63e-04 <<< + >>> Purifying P... IDMP = 3.81e-08 <<< + >>> Purifying P... IDMP = 1.21e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001397909 -155.0491597899 26.0008758526 -14.9630446351 -155.0491597899 0.04 + 2 0.0000411679 -0.0000002843 26.0008757899 -14.9630209866 -155.0491600742 0.03 + 3 0.0000202478 -0.0000000167 26.0008757296 -14.9630557002 -155.0491600909 0.03 + 4 0.0000057697 -0.0000002032 26.0008757359 -14.9630282131 -155.0491602941 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491602941 a.u. +CENTER OF MASS: {-0.104210, -0.602196, -0.124445} ANGS +DIPOLE MOMENT: {-0.509827, 1.668621, -0.797743} (|D| = 1.918493) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0010023925 0.0020215496 -0.0008536236 + -0.0004311339 -0.0009802662 0.0017043255 + 0.0001743753 0.0004462597 -0.0011912603 + -0.0007451257 -0.0014674334 0.0003488318 + 0.0000009049 -0.0000080895 -0.0000046262 + 0.0000032259 -0.0000066470 0.0000005328 + -0.0000003079 -0.0000029345 0.0000003147 + 0.0000033466 0.0000013803 -0.0000037829 + -0.0000076780 -0.0000038187 -0.0000007081 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0491602941 1.035e-06 N 1.371e-05 Y 2.122e-05 Y 2.013e-04 Y 3.265e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8638 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5650e-01 4.2163e-01 3.5157e-01 ... 1.4265e-02 9.7007e-03 3.4264e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5530e-04, Expected Delta-E: 7.1872e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.48e-04 <<< + >>> Purifying P... IDMP = 8.26e-08 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0001198594 -155.0491593236 26.0008739974 -14.9630387567 -155.0491593236 0.04 + 2 0.0000284492 -0.0000003486 26.0008739144 -14.9630297976 -155.0491596722 0.03 + 3 0.0000058376 -0.0000001709 26.0008737689 -14.9630413906 -155.0491598431 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491598431 a.u. +CENTER OF MASS: {-0.104105, -0.602149, -0.124426} ANGS +DIPOLE MOMENT: {-0.509497, 1.668701, -0.797863} (|D| = 1.918524) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0010014208 0.0020188800 -0.0008483218 + -0.0004267477 -0.0009792346 0.0017019377 + 0.0001690752 0.0004439337 -0.0011939724 + -0.0007457795 -0.0014672379 0.0003444170 + -0.0000027108 -0.0000075555 -0.0000062815 + 0.0000023572 -0.0000069033 -0.0000033321 + -0.0000034826 -0.0000059427 0.0000025690 + 0.0000025705 0.0000058745 0.0000023760 + 0.0000033003 -0.0000018089 0.0000006060 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0491598431 4.509e-07 Y 1.412e-05 Y 2.045e-05 Y 1.553e-04 Y 2.379e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0491598431 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 33/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 5.445427 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.349e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.399819e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0491598431 - - 1.412e-05 Y 2.045e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7385e-02, Expected Delta-E: 3.4282e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.52e-03 <<< + >>> Purifying P... IDMP = 7.48e-05 <<< + >>> Purifying P... IDMP = 9.04e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0049884841 -155.0486521582 26.0008540358 -14.9632606411 -155.0486521582 0.04 + 2 0.0015686971 -0.0002219552 26.0008567254 -14.9629271645 -155.0488741133 0.03 + 3 0.0002200756 -0.0000161721 26.0008576938 -14.9634147965 -155.0488902855 0.03 + 4 0.0002102327 -0.0000004568 26.0008583258 -14.9628616903 -155.0488907422 0.03 + 5 0.0000195787 -0.0000001581 26.0008582783 -14.9631326026 -155.0488909004 0.03 + 6 0.0000077717 -0.0000001776 26.0008584545 -14.9631285132 -155.0488910780 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0488910780 a.u. +CENTER OF MASS: {-0.104373, -0.601647, -0.124058} ANGS +DIPOLE MOMENT: {-0.507876, 1.675021, -0.785909} (|D| = 1.918668) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0021691255 0.0043283356 -0.0025954451 + -0.0012610137 -0.0026355502 0.0056334758 + 0.0004338776 0.0012352124 -0.0030381213 + -0.0015024917 -0.0027952515 0.0007516070 + 0.0003991356 -0.0003512974 -0.0005420601 + -0.0000691645 0.0001664832 0.0005721464 + 0.0004178464 0.0008884329 0.0001861843 + -0.0005209383 -0.0006643996 -0.0008068611 + -0.0000663770 -0.0001719631 -0.0001609255 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.498911e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0488910780 2.692e-04 N 8.615e-04 N 1.536e-03 N 1.751e-02 N 3.098e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7853 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5527e-01 4.1912e-01 3.4771e-01 ... 4.9976e-02 2.3000e-02 9.1616e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4732e-02, Expected Delta-E: 1.9328e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.41e-03 <<< + >>> Purifying P... IDMP = 1.88e-05 <<< + >>> Purifying P... IDMP = 7.30e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0045466765 -155.0485740877 26.0007947429 -14.9629394671 -155.0485740877 0.04 + 2 0.0013294442 -0.0001395474 26.0007946452 -14.9631218231 -155.0487136350 0.03 + 3 0.0002201150 -0.0000105987 26.0007955482 -14.9629474283 -155.0487242337 0.03 + 4 0.0001424564 -0.0000002731 26.0007955900 -14.9632155095 -155.0487245068 0.03 + 5 0.0000097128 -0.0000001122 26.0007957765 -14.9630508945 -155.0487246189 0.03 + 6 0.0000049401 +0.0000002360 26.0007957979 -14.9630759719 -155.0487243829 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0487243829 a.u. +CENTER OF MASS: {-0.104547, -0.601535, -0.124875} ANGS +DIPOLE MOMENT: {-0.505491, 1.676706, -0.783277} (|D| = 1.918433) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0027189561 0.0056657626 -0.0029989328 + -0.0014132430 -0.0029243971 0.0052987957 + 0.0004489596 0.0009982766 -0.0029789035 + -0.0017501955 -0.0035339851 0.0011981168 + -0.0000623182 -0.0004803658 -0.0005280676 + -0.0000922014 -0.0001521133 0.0007005336 + 0.0003265548 0.0007091146 -0.0001325785 + -0.0001963046 -0.0003325377 -0.0006574926 + 0.0000197917 0.0000502498 0.0000985204 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.158473e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0487243829 1.667e-04 N 6.622e-04 N 8.560e-04 N 1.473e-02 N 2.440e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8625 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5678e-01 4.1926e-01 3.5271e-01 ... 4.9924e-02 2.3006e-02 3.6172e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.4069e-02, Expected Delta-E: 9.4159e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.20e-03 <<< + >>> Purifying P... IDMP = 1.27e-05 <<< + >>> Purifying P... IDMP = 3.42e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0041009185 -155.0485171397 26.0007234969 -14.9627837592 -155.0485171397 0.04 + 2 0.0011681119 -0.0001158847 26.0007230067 -14.9628951877 -155.0486330244 0.03 + 3 0.0002161433 -0.0000088280 26.0007236850 -14.9627284225 -155.0486418524 0.03 + 4 0.0001301175 -0.0000002670 26.0007236850 -14.9629733109 -155.0486421194 0.03 + 5 0.0000174533 -0.0000000651 26.0007237887 -14.9628215491 -155.0486421845 0.03 + 6 0.0000040217 -0.0000000855 26.0007238056 -14.9628509269 -155.0486422701 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0486422701 a.u. +CENTER OF MASS: {-0.104960, -0.601908, -0.126314} ANGS +DIPOLE MOMENT: {-0.502662, 1.677921, -0.783427} (|D| = 1.918813) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0025809935 0.0052644923 -0.0025287039 + -0.0010580468 -0.0023130936 0.0036973213 + 0.0002788953 0.0008088292 -0.0023529270 + -0.0016639334 -0.0034003074 0.0012465423 + -0.0003823589 -0.0003551638 -0.0001997065 + -0.0000437358 -0.0004094382 0.0003784122 + 0.0001623807 0.0002585725 -0.0001430044 + 0.0001039891 0.0001366809 -0.0001560227 + 0.0000218215 0.0000094321 0.0000580886 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.129933e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0486422701 8.211e-05 N 5.211e-04 N 1.026e-03 N 1.407e-02 N 2.156e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8721 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5668e-01 4.1926e-01 3.5821e-01 ... 4.7867e-02 2.2999e-02 2.7107e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 9.7065e-03, Expected Delta-E: 6.3964e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.42e-03 <<< + >>> Purifying P... IDMP = 8.39e-06 <<< + >>> Purifying P... IDMP = 1.41e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027512804 -155.0485208947 26.0006615489 -14.9628338777 -155.0485208947 0.04 + 2 0.0007933622 -0.0000567750 26.0006614536 -14.9628642608 -155.0485776697 0.03 + 3 0.0001381871 -0.0000043257 26.0006620008 -14.9628305055 -155.0485819955 0.03 + 4 0.0000603902 -0.0000001183 26.0006620847 -14.9629049972 -155.0485821138 0.03 + 5 0.0000145519 -0.0000000357 26.0006622082 -14.9628421664 -155.0485821495 0.03 + 6 0.0000026542 +0.0000000447 26.0006621568 -14.9628635470 -155.0485821048 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485821048 a.u. +CENTER OF MASS: {-0.105690, -0.602790, -0.127100} ANGS +DIPOLE MOMENT: {-0.500026, 1.682540, -0.781637} (|D| = 1.921438) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020960307 0.0041989301 -0.0020406634 + -0.0008890860 -0.0019494876 0.0029870376 + 0.0003159736 0.0008916870 -0.0020880103 + -0.0014612218 -0.0029514544 0.0011133083 + -0.0002079188 -0.0001332985 -0.0000207715 + -0.0000353638 -0.0002270746 0.0000432031 + 0.0000840724 -0.0000069410 -0.0000393692 + 0.0000768165 0.0001586092 0.0000237863 + 0.0000207037 0.0000190346 0.0000214752 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.898741e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0485821048 6.017e-05 N 2.793e-04 Y 4.723e-04 N 9.707e-03 N 1.581e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9406 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5652e-01 4.2046e-01 3.5319e-01 ... 3.7791e-02 2.2862e-02 2.4332e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.6120e-03, Expected Delta-E: 4.3750e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.26e-03 <<< + >>> Purifying P... IDMP = 2.23e-06 <<< + >>> Purifying P... IDMP = 9.70e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013655465 -155.0485205793 26.0006380789 -14.9628325791 -155.0485205793 0.04 + 2 0.0003598167 -0.0000174602 26.0006383089 -14.9627866396 -155.0485380395 0.03 + 3 0.0000522555 -0.0000013321 26.0006387248 -14.9628355121 -155.0485393716 0.03 + 4 0.0000353040 -0.0000000283 26.0006387630 -14.9627944414 -155.0485393999 0.03 + 5 0.0000052448 +0.0000000094 26.0006388057 -14.9628079676 -155.0485393905 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485393905 a.u. +CENTER OF MASS: {-0.106497, -0.603521, -0.127406} ANGS +DIPOLE MOMENT: {-0.496766, 1.687061, -0.778575} (|D| = 1.923313) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0018750034 0.0037053217 -0.0019339281 + -0.0008294300 -0.0019066876 0.0031736814 + 0.0003347257 0.0009396886 -0.0022219910 + -0.0013823619 -0.0027521931 0.0010461206 + -0.0000304612 -0.0000108792 0.0000116582 + -0.0000435617 -0.0000690789 -0.0000706180 + 0.0000657774 0.0000114819 0.0000132852 + 0.0000032646 0.0001105611 0.0000052562 + 0.0000070473 -0.0000282108 -0.0000234707 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.152109e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0485393905 4.271e-05 N 9.641e-05 Y 1.555e-04 Y 4.612e-03 N 7.428e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9763 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5686e-01 4.2020e-01 3.5503e-01 ... 2.6195e-02 2.0123e-02 2.3609e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.4824e-03, Expected Delta-E: 2.6611e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9271 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.03e-03 <<< + >>> Purifying P... IDMP = 1.62e-06 <<< + >>> Purifying P... IDMP = 5.52e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009683397 -155.0484979482 26.0006324821 -14.9628136291 -155.0484979482 0.04 + 2 0.0002367696 -0.0000140620 26.0006324038 -14.9627927260 -155.0485120102 0.03 + 3 0.0000469333 -0.0000010020 26.0006325916 -14.9627993956 -155.0485130122 0.03 + 4 0.0000351222 -0.0000000185 26.0006326337 -14.9628116744 -155.0485130307 0.03 + 5 0.0000075064 -0.0000000158 26.0006327180 -14.9627910904 -155.0485130465 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0485130465 a.u. +CENTER OF MASS: {-0.107562, -0.604258, -0.127483} ANGS +DIPOLE MOMENT: {-0.491989, 1.691548, -0.775670} (|D| = 1.924851) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0017623958 0.0034659717 -0.0019686551 + -0.0008459336 -0.0019434500 0.0033951434 + 0.0003883992 0.0009674409 -0.0023244083 + -0.0013537053 -0.0026549119 0.0010126335 + 0.0000906452 0.0000644796 0.0000203306 + -0.0000522999 0.0000502015 -0.0000893075 + 0.0000565630 0.0000239146 0.0000143454 + -0.0000499572 0.0000390082 -0.0000443257 + 0.0000038956 -0.0000126488 -0.0000157570 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.990017e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0485130465 2.634e-05 N 1.243e-04 Y 2.460e-04 Y 2.482e-03 N 3.878e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9900 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5684e-01 4.2008e-01 3.6576e-01 ... 2.4276e-02 9.8475e-03 2.3471e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.4442e-03, Expected Delta-E: 1.4941e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.61e-03 <<< + >>> Purifying P... IDMP = 4.23e-06 <<< + >>> Purifying P... IDMP = 4.02e-11 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017894711 -155.0484632229 26.0006479873 -14.9627815308 -155.0484632229 0.04 + 2 0.0004382986 -0.0000341768 26.0006475999 -14.9627380223 -155.0484973997 0.03 + 3 0.0000688168 -0.0000023932 26.0006475940 -14.9627307113 -155.0484997929 0.03 + 4 0.0000521690 -0.0000000748 26.0006476500 -14.9627697403 -155.0484998677 0.03 + 5 0.0000121337 +0.0000000048 26.0006476463 -14.9627267541 -155.0484998629 0.03 + 6 0.0000032696 +0.0000001440 26.0006477828 -14.9627460821 -155.0484997189 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484997189 a.u. +CENTER OF MASS: {-0.109367, -0.605252, -0.127501} ANGS +DIPOLE MOMENT: {-0.483340, 1.697319, -0.772009} (|D| = 1.926267) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0017505897 0.0033688181 -0.0020670907 + -0.0008712464 -0.0019746177 0.0036249842 + 0.0004284951 0.0009567782 -0.0024294281 + -0.0013584151 -0.0026065255 0.0009876440 + 0.0001601072 0.0001106014 0.0000292625 + -0.0000491742 0.0001240856 -0.0000596134 + 0.0000328945 0.0000548217 0.0000098661 + -0.0000867583 -0.0000144785 -0.0000821524 + -0.0000064960 -0.0000194812 -0.0000134702 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.240042e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0484997189 1.333e-05 N 2.020e-04 Y 3.933e-04 Y 1.444e-03 N 1.871e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8920 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5685e-01 4.2111e-01 3.6595e-01 ... 2.4090e-02 5.3187e-03 2.4501e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.0413e-03, Expected Delta-E: 8.6589e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.81e-03 <<< + >>> Purifying P... IDMP = 5.39e-06 <<< + >>> Purifying P... IDMP = 6.61e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0021568332 -155.0484454071 26.0006750935 -14.9627533470 -155.0484454071 0.04 + 2 0.0005065576 -0.0000428750 26.0006743244 -14.9626855552 -155.0484882822 0.03 + 3 0.0000762288 -0.0000030397 26.0006743565 -14.9626828354 -155.0484913219 0.03 + 4 0.0000553478 -0.0000000924 26.0006743832 -14.9627190214 -155.0484914143 0.03 + 5 0.0000136290 -0.0000000025 26.0006743781 -14.9626747870 -155.0484914168 0.03 + 6 0.0000037496 -0.0000001112 26.0006743737 -14.9626962383 -155.0484915280 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484915280 a.u. +CENTER OF MASS: {-0.111369, -0.606103, -0.127540} ANGS +DIPOLE MOMENT: {-0.473081, 1.702312, -0.768771} (|D| = 1.926831) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0018805667 0.0035252183 -0.0021560200 + -0.0009368689 -0.0019772026 0.0036533131 + 0.0004560066 0.0009335475 -0.0024237662 + -0.0014245353 -0.0026536958 0.0009973606 + 0.0001139713 0.0000834229 0.0000160881 + -0.0000165153 0.0000910959 -0.0000129374 + 0.0000118233 0.0000398040 0.0000056610 + -0.0000700745 -0.0000295624 -0.0000774206 + -0.0000143756 -0.0000126203 -0.0000022814 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.571377e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0484915280 8.191e-06 N 1.513e-04 Y 2.752e-04 Y 1.041e-03 Y 1.921e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9459 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5680e-01 4.2088e-01 3.5733e-01 ... 2.4027e-02 4.5418e-03 2.5685e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.5779e-04, Expected Delta-E: 5.9970e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.92e-04 <<< + >>> Purifying P... IDMP = 7.44e-07 <<< + >>> Purifying P... IDMP = 1.18e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007139092 -155.0484797520 26.0006883117 -14.9626959623 -155.0484797520 0.04 + 2 0.0001645737 -0.0000053396 26.0006880405 -14.9626700662 -155.0484850916 0.03 + 3 0.0000315702 -0.0000003204 26.0006878241 -14.9626594833 -155.0484854120 0.03 + 4 0.0000210700 -0.0000000288 26.0006878652 -14.9626842866 -155.0484854408 0.03 + 5 0.0000055424 +0.0000002541 26.0006879102 -14.9626615009 -155.0484851867 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484851867 a.u. +CENTER OF MASS: {-0.112015, -0.606230, -0.127688} ANGS +DIPOLE MOMENT: {-0.469144, 1.703388, -0.767731} (|D| = 1.926406) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020103349 0.0037290198 -0.0021457188 + -0.0009772671 -0.0019667936 0.0035369452 + 0.0004482098 0.0009151869 -0.0023771547 + -0.0014819055 -0.0027278373 0.0010198000 + 0.0000347829 0.0000303798 -0.0000022892 + 0.0000027659 0.0000210826 -0.0000010525 + 0.0000018128 0.0000209929 0.0000053215 + -0.0000244657 -0.0000049263 -0.0000367423 + -0.0000142644 -0.0000171055 0.0000008889 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.560252e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0484851867 6.341e-06 N 5.082e-05 Y 7.979e-05 Y 5.578e-04 Y 9.930e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0574 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5671e-01 4.2034e-01 3.5338e-01 ... 2.3901e-02 4.6088e-03 2.6902e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.9381e-04, Expected Delta-E: 3.8251e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.38e-04 <<< + >>> Purifying P... IDMP = 7.83e-08 <<< + >>> Purifying P... IDMP = 3.14e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001298821 -155.0484811374 26.0006921377 -14.9626716793 -155.0484811374 0.04 + 2 0.0000409429 -0.0000003283 26.0006919355 -14.9626899395 -155.0484814657 0.03 + 3 0.0000233691 -0.0000000089 26.0006918958 -14.9626566342 -155.0484814746 0.03 + 4 0.0000061358 -0.0000001922 26.0006918045 -14.9626848896 -155.0484816668 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484816668 a.u. +CENTER OF MASS: {-0.112058, -0.606143, -0.127855} ANGS +DIPOLE MOMENT: {-0.468397, 1.703478, -0.767196} (|D| = 1.926090) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020605856 0.0038228074 -0.0021256790 + -0.0009863756 -0.0019785713 0.0034477541 + 0.0004377292 0.0009239104 -0.0023450153 + -0.0015077646 -0.0027611195 0.0010288111 + -0.0000013230 0.0000014457 -0.0000082631 + 0.0000063505 -0.0000115882 -0.0000044994 + 0.0000011729 0.0000068094 0.0000049127 + -0.0000031165 0.0000077430 -0.0000078169 + -0.0000072601 -0.0000114330 0.0000097957 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0484816668 3.520e-06 N 1.432e-05 Y 1.748e-05 Y 2.938e-04 Y 5.441e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9202 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5767e-01 4.2012e-01 3.6186e-01 ... 1.8329e-02 4.6391e-03 2.7648e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.7400e-04, Expected Delta-E: 2.3256e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9270 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.52e-04 <<< + >>> Purifying P... IDMP = 7.77e-08 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0001581030 -155.0484785753 26.0006955448 -14.9626930362 -155.0484785753 0.04 + 2 0.0000452809 -0.0000003789 26.0006954030 -14.9626759201 -155.0484789541 0.03 + 3 0.0000071463 -0.0000000379 26.0006953412 -14.9626953349 -155.0484789920 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484789920 a.u. +CENTER OF MASS: {-0.111964, -0.606021, -0.128071} ANGS +DIPOLE MOMENT: {-0.468397, 1.703564, -0.766386} (|D| = 1.925844) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020798347 0.0038622587 -0.0021083856 + -0.0009954754 -0.0019829245 0.0034140457 + 0.0004362218 0.0009318279 -0.0023292790 + -0.0015172199 -0.0027766931 0.0010307029 + -0.0000138551 -0.0000132673 -0.0000120570 + 0.0000054122 -0.0000250401 -0.0000076839 + 0.0000006937 0.0000003162 0.0000036758 + 0.0000085941 0.0000150940 0.0000052889 + -0.0000042043 -0.0000115676 0.0000036946 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0484789920 2.675e-06 N 3.135e-05 Y 5.333e-05 Y 1.740e-04 Y 3.057e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1501 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5762e-01 4.2027e-01 3.6588e-01 ... 9.5353e-03 4.6528e-03 2.5830e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3401e-04, Expected Delta-E: 1.3875e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9270 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.68e-04 <<< + >>> Purifying P... IDMP = 1.71e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002779627 -155.0484770163 26.0007007382 -14.9627087639 -155.0484770163 0.04 + 2 0.0000818993 -0.0000011061 26.0007006158 -14.9626858298 -155.0484781224 0.03 + 3 0.0000121814 -0.0000000598 26.0007004380 -14.9627097994 -155.0484781822 0.03 + 4 0.0000072910 +0.0000000238 26.0007004746 -14.9626822442 -155.0484781584 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0484781584 a.u. +CENTER OF MASS: {-0.111896, -0.605921, -0.128397} ANGS +DIPOLE MOMENT: {-0.468165, 1.704122, -0.764759} (|D| = 1.925634) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020754171 0.0038636198 -0.0020980796 + -0.0009892917 -0.0019865949 0.0033980381 + 0.0004321401 0.0009383047 -0.0023143706 + -0.0015188078 -0.0027794395 0.0010205373 + -0.0000159006 -0.0000183128 -0.0000079635 + 0.0000072060 -0.0000204796 -0.0000100993 + 0.0000003849 -0.0000045975 0.0000049847 + 0.0000100270 0.0000133853 0.0000070422 + -0.0000011795 -0.0000058801 -0.0000000919 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0484781584 8.336e-07 Y 3.388e-05 Y 5.414e-05 Y 1.340e-04 Y 1.931e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0484781584 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 34/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 5.585054 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.325e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.399759e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0484781584 - - 3.388e-05 Y 5.414e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7302e-02, Expected Delta-E: 5.1670e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.34e-03 <<< + >>> Purifying P... IDMP = 7.32e-05 <<< + >>> Purifying P... IDMP = 9.02e-09 <<< + >>> Purifying P... IDMP = 3.59e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0047036556 -155.0478150859 26.0006030113 -14.9630163340 -155.0478150859 0.04 + 2 0.0014745393 -0.0002107363 26.0006049180 -14.9625861246 -155.0480258222 0.03 + 3 0.0002490986 -0.0000152771 26.0006053314 -14.9631613051 -155.0480410993 0.03 + 4 0.0002130942 -0.0000004828 26.0006059723 -14.9625538872 -155.0480415821 0.03 + 5 0.0000208161 -0.0000002135 26.0006059886 -14.9628248578 -155.0480417956 0.03 + 6 0.0000083808 -0.0000001394 26.0006058240 -14.9628264552 -155.0480419349 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0480419349 a.u. +CENTER OF MASS: {-0.112119, -0.605418, -0.128672} ANGS +DIPOLE MOMENT: {-0.466666, 1.712086, -0.750422} (|D| = 1.926694) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0033709758 0.0059373661 -0.0038983376 + -0.0020473721 -0.0036433675 0.0073345947 + 0.0006968996 0.0018140971 -0.0040916684 + -0.0022632261 -0.0039044708 0.0015878241 + 0.0003133857 -0.0005438220 -0.0006243231 + 0.0000788115 0.0002001800 0.0004791228 + 0.0004433834 0.0009174197 0.0002330041 + -0.0005279534 -0.0006087252 -0.0008428622 + -0.0000649116 -0.0001686704 -0.0001773607 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.497657e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0480419349 4.371e-04 N 8.829e-04 N 1.584e-03 N 1.741e-02 N 3.063e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8459 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5534e-01 4.1930e-01 3.4797e-01 ... 4.9976e-02 2.3000e-02 8.1999e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4799e-02, Expected Delta-E: 2.8493e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.18e-03 <<< + >>> Purifying P... IDMP = 1.65e-05 <<< + >>> Purifying P... IDMP = 5.83e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0042518734 -155.0476449889 26.0005379384 -14.9625839398 -155.0476449889 0.04 + 2 0.0012396273 -0.0001337418 26.0005363842 -14.9626523920 -155.0477787307 0.03 + 3 0.0002129739 -0.0000102893 26.0005363557 -14.9626227496 -155.0477890200 0.03 + 4 0.0001044446 -0.0000002891 26.0005362709 -14.9627371900 -155.0477893091 0.03 + 5 0.0000144419 -0.0000000496 26.0005363670 -14.9626353495 -155.0477893587 0.03 + 6 0.0000048522 -0.0000001236 26.0005363347 -14.9626703577 -155.0477894822 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0477894822 a.u. +CENTER OF MASS: {-0.111796, -0.605188, -0.129824} ANGS +DIPOLE MOMENT: {-0.466036, 1.714552, -0.747073} (|D| = 1.927433) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0037498261 0.0070663067 -0.0043747684 + -0.0021961660 -0.0038987303 0.0069842911 + 0.0007753247 0.0015014595 -0.0040035580 + -0.0024224814 -0.0044120948 0.0020405466 + -0.0001258006 -0.0006501712 -0.0005836912 + 0.0000814858 -0.0000571019 0.0006657187 + 0.0003537699 0.0007482545 -0.0000875638 + -0.0002410910 -0.0003601462 -0.0007261810 + 0.0000251325 0.0000622226 0.0000852033 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.156165e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0477894822 2.525e-04 N 7.335e-04 N 1.018e-03 N 1.480e-02 N 2.416e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8860 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5792e-01 4.1936e-01 3.5689e-01 ... 4.9956e-02 2.3004e-02 2.2449e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.5125e-02, Expected Delta-E: 1.3258e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.83e-03 <<< + >>> Purifying P... IDMP = 1.83e-05 <<< + >>> Purifying P... IDMP = 5.70e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0041040675 -155.0475247094 26.0005055200 -14.9622920539 -155.0475247094 0.04 + 2 0.0011660757 -0.0001338459 26.0005029619 -14.9623834572 -155.0476585553 0.03 + 3 0.0002303959 -0.0000102994 26.0005023149 -14.9622899369 -155.0476688546 0.03 + 4 0.0001243725 -0.0000003244 26.0005021539 -14.9624722893 -155.0476691790 0.03 + 5 0.0000199680 -0.0000000348 26.0005021106 -14.9623411007 -155.0476692138 0.03 + 6 0.0000042770 -0.0000003535 26.0005021229 -14.9623718626 -155.0476695673 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0476695673 a.u. +CENTER OF MASS: {-0.111158, -0.605059, -0.131290} ANGS +DIPOLE MOMENT: {-0.466162, 1.713971, -0.749493} (|D| = 1.927885) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0033044120 0.0063725748 -0.0038967089 + -0.0015728933 -0.0030403839 0.0048868020 + 0.0005634334 0.0011254694 -0.0031073554 + -0.0021897960 -0.0041182755 0.0020149146 + -0.0004605139 -0.0003582091 -0.0001199668 + 0.0000959804 -0.0003493649 0.0004534346 + 0.0000923941 0.0001689487 -0.0001937591 + 0.0001277035 0.0001155854 -0.0001164078 + 0.0000392827 0.0000836591 0.0000790483 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.127578e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0476695673 1.199e-04 N 5.539e-04 N 1.100e-03 N 1.512e-02 N 2.384e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9045 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5790e-01 4.1934e-01 3.6478e-01 ... 4.9675e-02 2.2998e-02 1.7131e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 9.3991e-03, Expected Delta-E: 9.1546e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.34e-03 <<< + >>> Purifying P... IDMP = 7.19e-06 <<< + >>> Purifying P... IDMP = 1.18e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0025596088 -155.0475222459 26.0004898667 -14.9623719629 -155.0475222459 0.04 + 2 0.0007616670 -0.0000538569 26.0004889175 -14.9623331006 -155.0475761028 0.03 + 3 0.0001308815 -0.0000041728 26.0004884306 -14.9624306837 -155.0475802756 0.03 + 4 0.0000626262 -0.0000000769 26.0004882917 -14.9622946050 -155.0475803525 0.03 + 5 0.0000096148 -0.0000000366 26.0004882857 -14.9623857574 -155.0475803892 0.03 + 6 0.0000023812 -0.0000000903 26.0004882824 -14.9623772300 -155.0475804795 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475804795 a.u. +CENTER OF MASS: {-0.110628, -0.605214, -0.131705} ANGS +DIPOLE MOMENT: {-0.468227, 1.715575, -0.750093} (|D| = 1.930046) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0027552966 0.0052424446 -0.0034452543 + -0.0013129246 -0.0026025315 0.0041867569 + 0.0005480949 0.0011802233 -0.0028221584 + -0.0019379916 -0.0036306841 0.0018417117 + -0.0002299175 -0.0000970775 0.0000564903 + 0.0000491014 -0.0001774812 0.0001798041 + -0.0000010095 -0.0000782290 -0.0000805116 + 0.0000969814 0.0001054689 0.0000660830 + 0.0000323695 0.0000578677 0.0000170769 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.897483e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0475804795 8.909e-05 N 2.909e-04 Y 5.113e-04 N 9.399e-03 N 1.533e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9731 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5753e-01 4.1990e-01 3.5579e-01 ... 4.5221e-02 2.2885e-02 1.3811e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.4741e-03, Expected Delta-E: 5.9610e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.14e-03 <<< + >>> Purifying P... IDMP = 1.73e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012186822 -155.0475068460 26.0004783339 -14.9624070588 -155.0475068460 0.04 + 2 0.0003773429 -0.0000137651 26.0004782266 -14.9623399035 -155.0475206111 0.03 + 3 0.0000564386 -0.0000010591 26.0004780309 -14.9624651576 -155.0475216702 0.03 + 4 0.0000550605 -0.0000000117 26.0004780330 -14.9623249517 -155.0475216819 0.03 + 5 0.0000025461 -0.0000000090 26.0004779698 -14.9623907115 -155.0475216909 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0475216909 a.u. +CENTER OF MASS: {-0.110237, -0.605336, -0.131554} ANGS +DIPOLE MOMENT: {-0.470538, 1.717144, -0.749510} (|D| = 1.931775) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0025302005 0.0047291304 -0.0032762981 + -0.0012506273 -0.0025341686 0.0043470838 + 0.0005495108 0.0012507479 -0.0029303163 + -0.0018420314 -0.0034061466 0.0017553723 + -0.0000305576 -0.0000066992 0.0000589263 + 0.0000227627 -0.0000260141 0.0000398440 + -0.0000173906 -0.0000558179 -0.0000130795 + 0.0000174813 0.0000366448 0.0000439797 + 0.0000206510 0.0000123300 -0.0000255102 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.151629e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0475216909 5.879e-05 N 7.386e-05 Y 1.113e-04 Y 4.474e-03 N 6.983e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9862 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5777e-01 4.1987e-01 3.5359e-01 ... 3.7417e-02 2.2033e-02 1.1845e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2007e-03, Expected Delta-E: 3.6845e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.44e-04 <<< + >>> Purifying P... IDMP = 4.43e-07 <<< + >>> Purifying P... IDMP = 3.33e-13 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006463282 -155.0474798820 26.0004645729 -14.9624203219 -155.0474798820 0.04 + 2 0.0001989094 -0.0000047447 26.0004646912 -14.9623700495 -155.0474846267 0.03 + 3 0.0000521453 -0.0000003505 26.0004646172 -14.9624675489 -155.0474849772 0.03 + 4 0.0000278718 -0.0000000217 26.0004646747 -14.9623760585 -155.0474849988 0.03 + 5 0.0000021612 +0.0000000234 26.0004646041 -14.9624095298 -155.0474849754 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474849754 a.u. +CENTER OF MASS: {-0.109864, -0.605351, -0.131168} ANGS +DIPOLE MOMENT: {-0.472851, 1.717563, -0.749711} (|D| = 1.932790) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0024749924 0.0046023597 -0.0032492012 + -0.0012760263 -0.0025530363 0.0045191999 + 0.0005819883 0.0012810578 -0.0030092407 + -0.0018241292 -0.0033465894 0.0017396852 + 0.0000471729 0.0000043013 0.0000303924 + 0.0000163718 0.0000420420 -0.0000054692 + -0.0000156757 -0.0000330413 -0.0000021769 + -0.0000198637 -0.0000122125 0.0000025279 + 0.0000151689 0.0000151218 -0.0000257201 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.990037e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0474849754 3.672e-05 N 4.890e-05 Y 8.804e-05 Y 2.201e-03 N 3.406e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9965 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5792e-01 4.1981e-01 3.7019e-01 ... 2.7623e-02 1.5992e-02 9.0701e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2389e-03, Expected Delta-E: 2.2179e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.94e-04 <<< + >>> Purifying P... IDMP = 4.51e-07 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005723695 -155.0474577969 26.0004423001 -14.9624268449 -155.0474577969 0.04 + 2 0.0001462908 -0.0000050014 26.0004426913 -14.9623621955 -155.0474627983 0.03 + 3 0.0000700709 -0.0000003267 26.0004426513 -14.9624796251 -155.0474631250 0.03 + 4 0.0000240169 -0.0000000275 26.0004427229 -14.9623791505 -155.0474631525 0.03 + 5 0.0000021447 -0.0000001245 26.0004427268 -14.9624100015 -155.0474632769 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474632769 a.u. +CENTER OF MASS: {-0.109308, -0.605309, -0.130421} ANGS +DIPOLE MOMENT: {-0.476255, 1.716818, -0.751346} (|D| = 1.933599) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0024634122 0.0045766487 -0.0032344506 + -0.0012985815 -0.0025659879 0.0046583294 + 0.0006140064 0.0012810432 -0.0030752316 + -0.0018232119 -0.0033246960 0.0017319828 + 0.0000842242 -0.0000073015 0.0000007692 + 0.0000132083 0.0000763746 -0.0000335027 + -0.0000178321 -0.0000069482 0.0000018000 + -0.0000414897 -0.0000435996 -0.0000271267 + 0.0000062601 0.0000144720 -0.0000225649 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.243624e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0474632769 2.170e-05 N 9.120e-05 Y 1.470e-04 Y 1.239e-03 N 1.933e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9783 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5801e-01 4.2298e-01 3.8383e-01 ... 2.5224e-02 5.9793e-03 8.1331e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.0196e-03, Expected Delta-E: 1.2903e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.36e-03 <<< + >>> Purifying P... IDMP = 2.33e-06 <<< + >>> Purifying P... IDMP = 1.05e-11 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010914942 -155.0474276599 26.0003895273 -14.9624494855 -155.0474276599 0.04 + 2 0.0003208255 -0.0000213803 26.0003901174 -14.9623257115 -155.0474490403 0.03 + 3 0.0001642738 -0.0000014543 26.0003902217 -14.9625505618 -155.0474504946 0.03 + 4 0.0000482835 -0.0000001171 26.0003903476 -14.9623534726 -155.0474506117 0.03 + 5 0.0000057817 -0.0000000060 26.0003903153 -14.9624186511 -155.0474506177 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474506177 a.u. +CENTER OF MASS: {-0.108083, -0.605165, -0.128552} ANGS +DIPOLE MOMENT: {-0.483580, 1.713505, -0.756896} (|D| = 1.934642) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0024689138 0.0045945705 -0.0032224613 + -0.0013270044 -0.0025609953 0.0047697534 + 0.0006670686 0.0012636677 -0.0031218540 + -0.0018294312 -0.0033138341 0.0017264284 + 0.0000953387 -0.0000351888 -0.0000396838 + 0.0000141057 0.0000900679 -0.0000594831 + -0.0000263166 0.0000156081 0.0000019838 + -0.0000527755 -0.0000729307 -0.0000496506 + -0.0000099016 0.0000190370 -0.0000050344 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.577883e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0474506177 1.266e-05 N 1.227e-04 Y 1.888e-04 Y 1.020e-03 Y 2.053e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9811 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5785e-01 4.2252e-01 3.7750e-01 ... 2.4843e-02 3.7440e-03 7.7921e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.0844e-04, Expected Delta-E: 7.7570e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.20e-03 <<< + >>> Purifying P... IDMP = 1.94e-06 <<< + >>> Purifying P... IDMP = 9.42e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010467444 -155.0474208247 26.0003403486 -14.9624383730 -155.0474208247 0.04 + 2 0.0003209561 -0.0000204933 26.0003409195 -14.9623151857 -155.0474413179 0.03 + 3 0.0001538804 -0.0000014025 26.0003410357 -14.9625216371 -155.0474427204 0.03 + 4 0.0000491465 -0.0000001030 26.0003411298 -14.9623360909 -155.0474428234 0.03 + 5 0.0000049479 +0.0000000112 26.0003410473 -14.9624002133 -155.0474428122 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474428122 a.u. +CENTER OF MASS: {-0.106981, -0.605003, -0.126789} ANGS +DIPOLE MOMENT: {-0.489622, 1.709410, -0.763400} (|D| = 1.935095) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0024907674 0.0046237918 -0.0032455354 + -0.0013310137 -0.0025263488 0.0047131050 + 0.0006888619 0.0012373193 -0.0030959386 + -0.0018298451 -0.0033229314 0.0017345222 + 0.0000533118 -0.0000414606 -0.0000415803 + 0.0000221659 0.0000595305 -0.0000491106 + -0.0000382967 0.0000105017 0.0000080799 + -0.0000342568 -0.0000542610 -0.0000282054 + -0.0000216921 0.0000138621 0.0000046652 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.565696e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0474428122 7.806e-06 N 9.143e-05 Y 1.464e-04 Y 7.084e-04 Y 1.277e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0062 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5771e-01 4.2094e-01 3.6240e-01 ... 2.4081e-02 3.1945e-03 6.6241e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.5417e-04, Expected Delta-E: 4.5955e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.99e-04 <<< + >>> Purifying P... IDMP = 1.68e-06 <<< + >>> Purifying P... IDMP = 6.82e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009290906 -155.0474203954 26.0002998960 -14.9624123372 -155.0474203954 0.04 + 2 0.0003026010 -0.0000174017 26.0003000278 -14.9623220529 -155.0474377971 0.03 + 3 0.0001277825 -0.0000012122 26.0003000891 -14.9624768236 -155.0474390093 0.03 + 4 0.0000476846 -0.0000000784 26.0003001892 -14.9623256586 -155.0474390877 0.03 + 5 0.0000052911 -0.0000000096 26.0003001588 -14.9623870428 -155.0474390973 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474390973 a.u. +CENTER OF MASS: {-0.106133, -0.604858, -0.125243} ANGS +DIPOLE MOMENT: {-0.493593, 1.705077, -0.770445} (|D| = 1.935073) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0025017726 0.0046479810 -0.0032963993 + -0.0013192059 -0.0024934976 0.0045530469 + 0.0006923617 0.0012210922 -0.0030177475 + -0.0018210061 -0.0033360119 0.0017551882 + -0.0000091893 -0.0000331318 -0.0000184781 + 0.0000310650 0.0000151100 -0.0000175087 + -0.0000491668 -0.0000162714 0.0000079651 + -0.0000042776 -0.0000214115 0.0000163274 + -0.0000223531 0.0000161421 0.0000176106 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0474390973 3.715e-06 N 4.365e-05 Y 7.432e-05 Y 4.542e-04 Y 6.900e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8084 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5785e-01 4.2303e-01 3.6855e-01 ... 1.9118e-02 2.8441e-03 5.4823e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.3481e-04, Expected Delta-E: 2.5426e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.12e-03 <<< + >>> Purifying P... IDMP = 2.28e-06 <<< + >>> Purifying P... IDMP = 1.16e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011489625 -155.0474119766 26.0002604957 -14.9623778270 -155.0474119766 0.04 + 2 0.0003406350 -0.0000228395 26.0002605871 -14.9622983678 -155.0474348161 0.03 + 3 0.0001274661 -0.0000016337 26.0002606697 -14.9624380848 -155.0474364498 0.03 + 4 0.0000562981 -0.0000000145 26.0002605368 -14.9622872906 -155.0474364643 0.03 + 5 0.0000064602 -0.0000000490 26.0002606188 -14.9623585258 -155.0474365133 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474365133 a.u. +CENTER OF MASS: {-0.105417, -0.604716, -0.123618} ANGS +DIPOLE MOMENT: {-0.496106, 1.699957, -0.779287} (|D| = 1.934752) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0024994756 0.0046633063 -0.0033631360 + -0.0012895187 -0.0024612975 0.0043563218 + 0.0006711593 0.0012050657 -0.0029213611 + -0.0018028225 -0.0033468999 0.0017836613 + -0.0000774360 -0.0000182765 0.0000163299 + 0.0000408495 -0.0000351144 0.0000247087 + -0.0000581925 -0.0000451427 0.0000089339 + 0.0000310851 0.0000245491 0.0000698667 + -0.0000145987 0.0000138107 0.0000246725 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0474365133 2.584e-06 N 8.755e-05 Y 1.103e-04 Y 5.348e-04 Y 8.974e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0163 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5828e-01 4.3649e-01 3.9408e-01 ... 1.1615e-02 2.1397e-03 4.0391e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3536e-03, Expected Delta-E: 7.4634e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9273 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.32e-03 <<< + >>> Purifying P... IDMP = 9.82e-06 <<< + >>> Purifying P... IDMP = 2.02e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0024610328 -155.0473344488 26.0001874610 -14.9623184277 -155.0473344488 0.04 + 2 0.0006767654 -0.0000955501 26.0001878173 -14.9621980250 -155.0474299989 0.03 + 3 0.0002352510 -0.0000067656 26.0001877686 -14.9624322744 -155.0474367645 0.03 + 4 0.0001133237 -0.0000002385 26.0001877679 -14.9621590668 -155.0474370030 0.03 + 5 0.0000141768 -0.0000000835 26.0001877666 -14.9623024321 -155.0474370865 0.03 + 6 0.0000042385 +0.0000001347 26.0001877809 -14.9622747735 -155.0474369518 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474369518 a.u. +CENTER OF MASS: {-0.104316, -0.604459, -0.120553} ANGS +DIPOLE MOMENT: {-0.498869, 1.689759, -0.797489} (|D| = 1.933946) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0024619571 0.0046597204 -0.0034742825 + -0.0012215193 -0.0023997654 0.0040406995 + 0.0006121364 0.0011736904 -0.0027553785 + -0.0017586405 -0.0033459851 0.0018326729 + -0.0001771806 0.0000081496 0.0000731385 + 0.0000566399 -0.0001086869 0.0000933806 + -0.0000666660 -0.0000951241 0.0000140992 + 0.0000822142 0.0000967419 0.0001457002 + 0.0000110539 0.0000112648 0.0000299670 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0474369518 -4.385e-07 Y 2.151e-04 Y 3.243e-04 Y 1.354e-03 N 3.090e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: -0.5875 (Poor) +-=# Decreasing trust radius 3.0000e-01 -> 1.5000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5914e-01 4.7385e-01 4.0574e-01 ... 8.8710e-03 1.6516e-03 2.4011e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.5000e-01 +-=# Cartesian Step Size: 3.0904e-03, Expected Delta-E: -1.1854e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.76e-03 <<< + >>> Purifying P... IDMP = 4.09e-05 <<< + >>> Purifying P... IDMP = 3.40e-09 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0050864846 -155.0470148611 26.0000181718 -14.9621827590 -155.0470148611 0.04 + 2 0.0013973833 -0.0003943455 26.0000188915 -14.9619993353 -155.0474092066 0.03 + 3 0.0004573743 -0.0000283509 26.0000195008 -14.9624259266 -155.0474375575 0.03 + 4 0.0002221179 -0.0000008475 26.0000192456 -14.9619107800 -155.0474384050 0.03 + 5 0.0000310690 -0.0000003509 26.0000194188 -14.9621961103 -155.0474387559 0.03 + 6 0.0000089586 +0.0000000119 26.0000193375 -14.9621380954 -155.0474387441 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474387441 a.u. +CENTER OF MASS: {-0.102436, -0.603918, -0.114764} ANGS +DIPOLE MOMENT: {-0.503084, 1.669915, -0.833228} (|D| = 1.932868) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0023643306 0.0045685646 -0.0036351294 + -0.0010562357 -0.0022784997 0.0036188260 + 0.0004756664 0.0011019816 -0.0024948610 + -0.0016600816 -0.0033039063 0.0019122787 + -0.0003080724 0.0000542614 0.0001539120 + 0.0000737379 -0.0001920000 0.0001795759 + -0.0000774103 -0.0001568422 0.0000110822 + 0.0001170559 0.0001962367 0.0002243951 + 0.0000710098 0.0000102018 0.0000299171 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0474387441 -1.792e-06 N 3.841e-04 N 5.921e-04 N 3.090e-03 N 7.363e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5120 (Good) +-=# Increasing trust radius 1.5000e-01 -> 2.1213e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5889e-01 4.6792e-01 4.0475e-01 ... 7.9762e-03 1.3496e-03 3.4752e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.1213e-01 +-=# Cartesian Step Size: 1.3081e-03, Expected Delta-E: -9.9697e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.26e-03 <<< + >>> Purifying P... IDMP = 2.19e-06 <<< + >>> Purifying P... IDMP = 1.44e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0012291924 -155.0474225908 26.0000159644 -14.9620511479 -155.0474225908 0.04 + 2 0.0003563173 -0.0000174230 26.0000164782 -14.9621543073 -155.0474400137 0.03 + 3 0.0000524188 -0.0000012562 26.0000162489 -14.9620397908 -155.0474412699 0.03 + 4 0.0000541078 -0.0000000581 26.0000163908 -14.9621754762 -155.0474413280 0.03 + 5 0.0000044252 +0.0000000008 26.0000163143 -14.9621079536 -155.0474413272 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474413272 a.u. +CENTER OF MASS: {-0.102809, -0.603925, -0.114787} ANGS +DIPOLE MOMENT: {-0.500869, 1.668557, -0.836950} (|D| = 1.932728) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0022973730 0.0045151168 -0.0036044058 + -0.0010152236 -0.0022436637 0.0037253120 + 0.0004147637 0.0010660385 -0.0025554156 + -0.0016272364 -0.0032730100 0.0019191520 + -0.0002640284 0.0000556303 0.0001328402 + 0.0000681727 -0.0001710203 0.0001606795 + -0.0000532170 -0.0001276053 0.0000124767 + 0.0000971519 0.0001798011 0.0001947753 + 0.0000822465 -0.0000012767 0.0000145863 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0474413272 -2.583e-06 N 3.295e-04 N 5.054e-04 N 1.308e-03 N 3.136e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.5910 (Good) +-=# Increasing trust radius 2.1213e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5773e-01 4.2317e-01 3.5839e-01 ... 4.7355e-03 2.2747e-03 2.2580e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.6140e-03, Expected Delta-E: -4.8886e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.99e-03 <<< + >>> Purifying P... IDMP = 2.45e-05 <<< + >>> Purifying P... IDMP = 1.23e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0042279129 -155.0472348925 25.9999605387 -14.9618923893 -155.0472348925 0.04 + 2 0.0012071021 -0.0001959593 25.9999632732 -14.9621615344 -155.0474308518 0.03 + 3 0.0001586261 -0.0000146525 25.9999638745 -14.9619105907 -155.0474455043 0.03 + 4 0.0001536072 -0.0000003548 25.9999642291 -14.9622502871 -155.0474458591 0.03 + 5 0.0000171776 -0.0000000421 25.9999639975 -14.9620552977 -155.0474459012 0.03 + 6 0.0000072040 +0.0000001703 25.9999639978 -14.9620692840 -155.0474457309 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474457309 a.u. +CENTER OF MASS: {-0.103316, -0.603815, -0.114639} ANGS +DIPOLE MOMENT: {-0.501156, 1.664084, -0.847420} (|D| = 1.933508) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020768255 0.0042608129 -0.0034040900 + -0.0009784402 -0.0021716021 0.0043336422 + 0.0003443110 0.0009831004 -0.0027971985 + -0.0015478949 -0.0030902034 0.0018825171 + -0.0000072935 0.0000077410 0.0000043610 + 0.0000235369 0.0000007370 0.0000017025 + 0.0000273058 -0.0000323476 -0.0000004220 + -0.0000280804 0.0000229677 -0.0000107216 + 0.0000897306 0.0000187917 -0.0000097904 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0474457309 -4.404e-06 N 5.725e-05 Y 9.631e-05 Y 3.614e-03 N 8.216e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9008 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5766e-01 4.2293e-01 3.5775e-01 ... 4.8072e-03 2.4056e-03 2.4702e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 16 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2249e-03, Expected Delta-E: -1.6312e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.61e-03 <<< + >>> Purifying P... IDMP = 3.35e-06 <<< + >>> Purifying P... IDMP = 2.05e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012441538 -155.0474202453 26.0000169923 -14.9621019633 -155.0474202453 0.04 + 2 0.0003376455 -0.0000234201 26.0000169190 -14.9621413767 -155.0474436654 0.03 + 3 0.0000928543 -0.0000016673 26.0000167569 -14.9620645291 -155.0474453327 0.03 + 4 0.0000544310 -0.0000000624 26.0000168492 -14.9621705377 -155.0474453951 0.03 + 5 0.0000062551 +0.0000000129 26.0000167443 -14.9621052593 -155.0474453822 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474453822 a.u. +CENTER OF MASS: {-0.103454, -0.603854, -0.116202} ANGS +DIPOLE MOMENT: {-0.503793, 1.668955, -0.837022} (|D| = 1.933863) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0021070668 0.0042460889 -0.0033306193 + -0.0010069226 -0.0021875277 0.0044791642 + 0.0003837502 0.0010308454 -0.0029078034 + -0.0015745815 -0.0030851816 0.0018586118 + 0.0000431498 -0.0000116562 -0.0000292725 + 0.0000192353 0.0000276964 -0.0000296761 + 0.0000028513 0.0000120409 -0.0000006578 + -0.0000225365 -0.0000187015 -0.0000178225 + 0.0000479894 -0.0000136021 -0.0000219276 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 16 -155.0474453822 3.487e-07 Y 5.813e-05 Y 8.086e-05 Y 1.225e-03 N 2.938e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: -2.1379 (Reject) +-=# Decreasing trust radius 3.0000e-01 -> 1.2000e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5792e-01 4.2582e-01 3.6088e-01 ... 5.3354e-03 2.4190e-03 4.9671e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 17 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.2000e-03 +-=# Cartesian Step Size: 4.2212e-04, Expected Delta-E: -1.7588e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.65e-04 <<< + >>> Purifying P... IDMP = 1.40e-06 <<< + >>> Purifying P... IDMP = 3.91e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007457517 -155.0474330765 25.9999714216 -14.9620848899 -155.0474330765 0.04 + 2 0.0002273639 -0.0000117539 25.9999722484 -14.9621128518 -155.0474448304 0.03 + 3 0.0000660561 -0.0000008248 25.9999726406 -14.9621332888 -155.0474456552 0.03 + 4 0.0000332974 -0.0000000078 25.9999726139 -14.9620900677 -155.0474456630 0.03 + 5 0.0000084570 +0.0000000035 25.9999725821 -14.9621285554 -155.0474456595 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474456595 a.u. +CENTER OF MASS: {-0.102530, -0.603596, -0.115411} ANGS +DIPOLE MOMENT: {-0.511000, 1.665849, -0.839981} (|D| = 1.934358) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0021079787 0.0041999259 -0.0033198497 + -0.0009662944 -0.0021637185 0.0044747155 + 0.0003938351 0.0010225677 -0.0029118314 + -0.0015595903 -0.0030654992 0.0018614851 + 0.0000426074 -0.0000128034 -0.0000278385 + 0.0000097898 0.0000313973 -0.0000415141 + -0.0000192588 0.0000351808 -0.0000006376 + -0.0000332437 -0.0000241814 -0.0000171321 + 0.0000241753 -0.0000228696 -0.0000173979 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 17 -155.0474456595 -2.773e-07 Y 6.327e-05 Y 8.546e-05 Y 4.221e-04 Y 1.010e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0474456595 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 35/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 5.724680 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.299e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.396572e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0474456595 - - 6.327e-05 Y 8.546e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7168e-02, Expected Delta-E: 5.8543e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9274 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.83e-03 <<< + >>> Purifying P... IDMP = 6.57e-05 <<< + >>> Purifying P... IDMP = 7.63e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0044953025 -155.0467324119 25.9999216303 -14.9625825604 -155.0467324119 0.04 + 2 0.0013823962 -0.0002037670 25.9999229067 -14.9620305091 -155.0469361789 0.03 + 3 0.0002844710 -0.0000147824 25.9999234629 -14.9627304174 -155.0469509613 0.03 + 4 0.0002155959 -0.0000005517 25.9999234177 -14.9620529772 -155.0469515130 0.03 + 5 0.0000261496 -0.0000002070 25.9999236215 -14.9623190346 -155.0469517199 0.03 + 6 0.0000091999 +0.0000001658 25.9999235712 -14.9623273600 -155.0469515541 0.03 + 7 0.0000013897 -0.0000000231 25.9999235737 -14.9623208401 -155.0469515772 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0469515772 a.u. +CENTER OF MASS: {-0.102668, -0.603106, -0.116259} ANGS +DIPOLE MOMENT: {-0.510045, 1.674776, -0.823894} (|D| = 1.934895) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0033043111 0.0059297481 -0.0055516233 + -0.0019279329 -0.0036292060 0.0083520008 + 0.0005763675 0.0018406424 -0.0045984560 + -0.0021143476 -0.0040118102 0.0026230683 + 0.0002061025 -0.0005812584 -0.0005339500 + 0.0001339303 0.0003120058 0.0005226304 + 0.0004232344 0.0009584427 0.0001879517 + -0.0005521305 -0.0006640468 -0.0008378409 + -0.0000495384 -0.0001545197 -0.0001637800 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.477199e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0469515772 4.938e-04 N 9.281e-04 N 1.709e-03 N 1.716e-02 N 3.018e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8435 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5573e-01 4.1866e-01 3.4806e-01 ... 4.9921e-02 2.3004e-02 6.9360e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4702e-02, Expected Delta-E: 3.0839e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.07e-03 <<< + >>> Purifying P... IDMP = 1.37e-05 <<< + >>> Purifying P... IDMP = 4.37e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038096769 -155.0465344042 25.9998575351 -14.9621118037 -155.0465344042 0.04 + 2 0.0011182370 -0.0001322834 25.9998573163 -14.9621252929 -155.0466666875 0.03 + 3 0.0002160092 -0.0000103381 25.9998575090 -14.9621751860 -155.0466770256 0.03 + 4 0.0000768828 -0.0000003075 25.9998577340 -14.9621789963 -155.0466773331 0.03 + 5 0.0000186916 -0.0000000338 25.9998576487 -14.9621425561 -155.0466773668 0.03 + 6 0.0000045397 -0.0000000233 25.9998577367 -14.9621767695 -155.0466773901 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0466773901 a.u. +CENTER OF MASS: {-0.101994, -0.602675, -0.117647} ANGS +DIPOLE MOMENT: {-0.511203, 1.676014, -0.820379} (|D| = 1.934780) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0035935031 0.0069153588 -0.0062398984 + -0.0021492068 -0.0038836787 0.0079315034 + 0.0007135565 0.0015091945 -0.0043895347 + -0.0022015502 -0.0043876087 0.0031023299 + -0.0002203162 -0.0007017345 -0.0004410605 + 0.0001485855 0.0001201896 0.0008038161 + 0.0003416853 0.0007711690 -0.0001271997 + -0.0002515958 -0.0004451221 -0.0007216601 + 0.0000253378 0.0001022338 0.0000817085 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.143058e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0466773901 2.742e-04 N 8.032e-04 N 1.144e-03 N 1.470e-02 N 2.407e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8891 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5926e-01 4.1918e-01 3.6302e-01 ... 4.9746e-02 2.3004e-02 1.3983e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.6205e-02, Expected Delta-E: 1.3186e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.35e-03 <<< + >>> Purifying P... IDMP = 2.46e-05 <<< + >>> Purifying P... IDMP = 1.09e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038426408 -155.0463760057 25.9997688442 -14.9616838477 -155.0463760057 0.04 + 2 0.0011172498 -0.0001688052 25.9997685287 -14.9618235174 -155.0465448109 0.03 + 3 0.0002413336 -0.0000131210 25.9997687307 -14.9617230341 -155.0465579319 0.03 + 4 0.0001345085 -0.0000003742 25.9997690163 -14.9619221317 -155.0465583062 0.03 + 5 0.0000257136 -0.0000000896 25.9997689825 -14.9617793903 -155.0465583958 0.03 + 6 0.0000043009 +0.0000000612 25.9997689928 -14.9618147684 -155.0465583346 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0465583346 a.u. +CENTER OF MASS: {-0.100582, -0.602073, -0.119372} ANGS +DIPOLE MOMENT: {-0.515155, 1.671894, -0.824448} (|D| = 1.933993) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0030515775 0.0062363961 -0.0054610864 + -0.0015036146 -0.0029459394 0.0052037709 + 0.0005518542 0.0009846334 -0.0031799641 + -0.0019664904 -0.0039874521 0.0029532039 + -0.0005707815 -0.0003858701 0.0000403542 + 0.0001292632 -0.0002748348 0.0006029826 + 0.0000202232 0.0000601753 -0.0002693960 + 0.0002352500 0.0001483886 -0.0000160730 + 0.0000527155 0.0001645045 0.0001262074 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.119979e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0465583346 1.191e-04 N 6.935e-04 N 1.219e-03 N 1.621e-02 N 2.480e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9029 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5944e-01 4.1921e-01 3.7432e-01 ... 4.7945e-02 2.3004e-02 1.0696e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 9.5139e-03, Expected Delta-E: 9.4023e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.39e-03 <<< + >>> Purifying P... IDMP = 7.83e-06 <<< + >>> Purifying P... IDMP = 1.38e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0024308739 -155.0463999413 25.9997055485 -14.9617962650 -155.0463999413 0.04 + 2 0.0007443105 -0.0000635848 25.9997064138 -14.9617888829 -155.0464635261 0.03 + 3 0.0001270743 -0.0000049524 25.9997067388 -14.9618862655 -155.0464684785 0.03 + 4 0.0000628854 -0.0000001571 25.9997069105 -14.9617543003 -155.0464686356 0.03 + 5 0.0000124368 -0.0000000109 25.9997069363 -14.9618481799 -155.0464686465 0.03 + 6 0.0000020211 -0.0000001390 25.9997069578 -14.9618347925 -155.0464687855 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464687855 a.u. +CENTER OF MASS: {-0.099674, -0.601908, -0.119892} ANGS +DIPOLE MOMENT: {-0.519732, 1.671701, -0.825333} (|D| = 1.935428) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0025195095 0.0051685248 -0.0046947366 + -0.0011843833 -0.0024850508 0.0044191448 + 0.0005238804 0.0010439273 -0.0028780853 + -0.0017273698 -0.0034953911 0.0026631440 + -0.0003319809 -0.0001516277 0.0001343880 + 0.0000465792 -0.0001795675 0.0002669625 + -0.0000779886 -0.0001602667 -0.0001336183 + 0.0001920059 0.0001350327 0.0001528801 + 0.0000397503 0.0001244249 0.0000699200 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.893711e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0464687855 8.955e-05 N 4.412e-04 N 7.053e-04 N 9.514e-03 N 1.519e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9524 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5840e-01 4.1967e-01 3.5771e-01 ... 4.1534e-02 2.3004e-02 7.6033e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.1769e-03, Expected Delta-E: 5.9124e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.49e-03 <<< + >>> Purifying P... IDMP = 3.04e-06 <<< + >>> Purifying P... IDMP = 1.78e-11 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014626938 -155.0463869116 25.9996710728 -14.9618608942 -155.0463869116 0.04 + 2 0.0004593868 -0.0000221269 25.9996719591 -14.9618160222 -155.0464090386 0.03 + 3 0.0000856475 -0.0000017042 25.9996723507 -14.9619424433 -155.0464107428 0.03 + 4 0.0000630665 -0.0000000335 25.9996723329 -14.9617897222 -155.0464107763 0.03 + 5 0.0000052881 -0.0000000402 25.9996724595 -14.9618727296 -155.0464108165 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0464108165 a.u. +CENTER OF MASS: {-0.099176, -0.601990, -0.119822} ANGS +DIPOLE MOMENT: {-0.523619, 1.672699, -0.825033} (|D| = 1.937209) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0021587084 0.0044334700 -0.0041992547 + -0.0010204482 -0.0023216690 0.0045778808 + 0.0004981884 0.0011541363 -0.0030200874 + -0.0015743938 -0.0031752562 0.0024503374 + -0.0000509024 -0.0000211826 0.0000758621 + 0.0000063145 -0.0000260687 0.0000134051 + -0.0000808893 -0.0001132453 -0.0000050281 + 0.0000469599 0.0000343379 0.0001074984 + 0.0000164625 0.0000354729 -0.0000006164 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.149710e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0464108165 5.797e-05 N 1.136e-04 Y 1.872e-04 Y 5.177e-03 N 8.235e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9805 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5832e-01 4.1932e-01 3.5429e-01 ... 3.4581e-02 2.2980e-02 6.5792e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2499e-03, Expected Delta-E: 3.7376e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.51e-04 <<< + >>> Purifying P... IDMP = 4.38e-07 <<< + >>> Purifying P... IDMP = 1.44e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0007400886 -155.0463678098 25.9996520002 -14.9618953311 -155.0463678098 0.04 + 2 0.0002310450 -0.0000056536 25.9996526892 -14.9618575054 -155.0463734635 0.03 + 3 0.0000435152 -0.0000003900 25.9996528016 -14.9619397207 -155.0463738534 0.03 + 4 0.0000327319 -0.0000000287 25.9996528522 -14.9618509475 -155.0463738821 0.03 + 5 0.0000018388 -0.0000000270 25.9996529475 -14.9618915853 -155.0463739091 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463739091 a.u. +CENTER OF MASS: {-0.098996, -0.602045, -0.119571} ANGS +DIPOLE MOMENT: {-0.525318, 1.672845, -0.825444} (|D| = 1.937970) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020782185 0.0042742871 -0.0041335241 + -0.0010298958 -0.0023404547 0.0048089645 + 0.0005152380 0.0012065965 -0.0031199380 + -0.0015426947 -0.0031108412 0.0024213368 + 0.0000350247 -0.0000068948 0.0000257519 + 0.0000080356 0.0000351908 -0.0000423262 + -0.0000575420 -0.0000648508 0.0000163984 + -0.0000124843 -0.0000169106 0.0000409951 + 0.0000060968 0.0000238850 -0.0000176550 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.978500e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0463739091 3.691e-05 N 5.600e-05 Y 7.157e-05 Y 2.250e-03 N 3.381e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9875 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5936e-01 4.1901e-01 3.7476e-01 ... 2.3846e-02 1.8734e-02 4.4240e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1863e-03, Expected Delta-E: 2.2415e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.55e-04 <<< + >>> Purifying P... IDMP = 3.45e-07 <<< + >>> Purifying P... IDMP = 2.60e-13 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006772221 -155.0463459784 25.9996329811 -14.9618888356 -155.0463459784 0.04 + 2 0.0001796900 -0.0000054131 25.9996334282 -14.9618611065 -155.0463513915 0.03 + 3 0.0000441927 -0.0000004338 25.9996337563 -14.9619224950 -155.0463518253 0.03 + 4 0.0000304815 +0.0000000303 25.9996336639 -14.9618493655 -155.0463517951 0.03 + 5 0.0000017699 -0.0000000417 25.9996337970 -14.9618869453 -155.0463518368 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463518368 a.u. +CENTER OF MASS: {-0.098903, -0.602135, -0.118992} ANGS +DIPOLE MOMENT: {-0.526629, 1.671909, -0.827662} (|D| = 1.938464) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020477504 0.0042438738 -0.0041521224 + -0.0010554499 -0.0023844429 0.0050253231 + 0.0005299705 0.0012271214 -0.0032157702 + -0.0015295127 -0.0031016566 0.0024313753 + 0.0000699833 -0.0000131511 -0.0000127268 + 0.0000229314 0.0000680525 -0.0000554156 + -0.0000307908 -0.0000070025 0.0000216310 + -0.0000537337 -0.0000475541 -0.0000182303 + -0.0000011511 0.0000147613 -0.0000240633 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.235870e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0463518368 2.207e-05 N 1.040e-04 Y 1.525e-04 Y 1.186e-03 Y 1.646e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9847 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5989e-01 4.2008e-01 3.9219e-01 ... 2.3491e-02 6.4910e-03 4.1064e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.7776e-04, Expected Delta-E: 1.3003e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.06e-03 <<< + >>> Purifying P... IDMP = 2.06e-06 <<< + >>> Purifying P... IDMP = 1.01e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012296909 -155.0463162553 25.9995973056 -14.9618601693 -155.0463162553 0.04 + 2 0.0003158472 -0.0000206461 25.9995980619 -14.9618314733 -155.0463369014 0.03 + 3 0.0000861574 -0.0000015625 25.9995985566 -14.9619058049 -155.0463384639 0.03 + 4 0.0000516697 -0.0000000115 25.9995984917 -14.9618027978 -155.0463384754 0.03 + 5 0.0000048003 -0.0000000292 25.9995985957 -14.9618658177 -155.0463385045 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463385045 a.u. +CENTER OF MASS: {-0.098834, -0.602295, -0.117575} ANGS +DIPOLE MOMENT: {-0.528188, 1.668585, -0.834392} (|D| = 1.938909) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020256255 0.0042598325 -0.0042199399 + -0.0010866100 -0.0024346004 0.0052333970 + 0.0005406485 0.0012280678 -0.0032948793 + -0.0015182159 -0.0031100288 0.0024710304 + 0.0000831038 -0.0000279773 -0.0000535842 + 0.0000436915 0.0000841394 -0.0000486464 + 0.0000056317 0.0000572627 0.0000154637 + -0.0000861182 -0.0000662929 -0.0000810359 + -0.0000077588 0.0000095992 -0.0000218089 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.571201e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0463385045 1.333e-05 N 1.513e-04 Y 2.494e-04 Y 7.778e-04 Y 1.340e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0253 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5947e-01 4.2012e-01 3.8657e-01 ... 2.3511e-02 3.3364e-03 3.9921e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.4773e-04, Expected Delta-E: 7.5047e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9272 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.52e-03 <<< + >>> Purifying P... IDMP = 3.98e-06 <<< + >>> Purifying P... IDMP = 3.84e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016181472 -155.0462918318 25.9995492893 -14.9618000900 -155.0462918318 0.04 + 2 0.0004085866 -0.0000371758 25.9995501521 -14.9617658579 -155.0463290076 0.03 + 3 0.0001084243 -0.0000027503 25.9995507190 -14.9618464241 -155.0463317578 0.03 + 4 0.0000637365 -0.0000000315 25.9995506430 -14.9617285946 -155.0463317894 0.03 + 5 0.0000077853 -0.0000000260 25.9995506963 -14.9618054968 -155.0463318153 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463318153 a.u. +CENTER OF MASS: {-0.098769, -0.602432, -0.115729} ANGS +DIPOLE MOMENT: {-0.529390, 1.663349, -0.844444} (|D| = 1.939089) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020171208 0.0042722134 -0.0042760277 + -0.0010795003 -0.0024162877 0.0052517754 + 0.0005246757 0.0011838605 -0.0032885916 + -0.0015053145 -0.0031053304 0.0025144845 + 0.0000674681 -0.0000357938 -0.0000644407 + 0.0000418357 0.0000645723 -0.0000341792 + 0.0000257635 0.0000854761 0.0000090163 + -0.0000820584 -0.0000489703 -0.0000955173 + -0.0000099901 0.0000002604 -0.0000165202 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.560459e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0463318153 6.689e-06 N 1.401e-04 Y 2.498e-04 Y 7.477e-04 Y 1.546e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8913 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5889e-01 4.1983e-01 3.6874e-01 ... 2.3552e-02 2.8758e-03 3.6621e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.6828e-04, Expected Delta-E: 4.5558e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.14e-03 <<< + >>> Purifying P... IDMP = 2.14e-06 <<< + >>> Purifying P... IDMP = 1.11e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011216685 -155.0463071362 25.9995155827 -14.9617490918 -155.0463071362 0.04 + 2 0.0002782109 -0.0000189114 25.9995161257 -14.9617310255 -155.0463260476 0.03 + 3 0.0000663557 -0.0000013710 25.9995164231 -14.9617701386 -155.0463274186 0.03 + 4 0.0000394760 -0.0000000388 25.9995164813 -14.9617079981 -155.0463274574 0.03 + 5 0.0000067408 -0.0000000312 25.9995165591 -14.9617532185 -155.0463274886 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463274886 a.u. +CENTER OF MASS: {-0.098791, -0.602480, -0.114524} ANGS +DIPOLE MOMENT: {-0.529311, 1.659263, -0.852042} (|D| = 1.938891) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020206395 0.0042612564 -0.0042945399 + -0.0010405793 -0.0023363584 0.0050579397 + 0.0004944026 0.0011345959 -0.0031925774 + -0.0014947673 -0.0030873236 0.0025400664 + 0.0000310715 -0.0000312635 -0.0000363573 + 0.0000204799 0.0000226038 -0.0000188004 + 0.0000174765 0.0000524367 0.0000055795 + -0.0000437668 -0.0000158058 -0.0000553036 + -0.0000049568 -0.0000001382 -0.0000060017 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0463274886 4.327e-06 N 6.869e-05 Y 1.242e-04 Y 7.683e-04 Y 1.315e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9497 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5854e-01 4.1949e-01 3.5955e-01 ... 2.3553e-02 3.4480e-03 3.1596e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.3226e-04, Expected Delta-E: 2.9235e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.65e-04 <<< + >>> Purifying P... IDMP = 3.14e-07 <<< + >>> Purifying P... IDMP = 7.87e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003504706 -155.0463228297 25.9995083196 -14.9617276147 -155.0463228297 0.04 + 2 0.0000802511 -0.0000016603 25.9995082901 -14.9617212475 -155.0463244900 0.03 + 3 0.0000124070 -0.0000001199 25.9995083472 -14.9617249172 -155.0463246098 0.03 + 4 0.0000067341 +0.0000000699 25.9995084320 -14.9617199470 -155.0463245399 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463245399 a.u. +CENTER OF MASS: {-0.098917, -0.602507, -0.114266} ANGS +DIPOLE MOMENT: {-0.528341, 1.658040, -0.854402} (|D| = 1.938619) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020295044 0.0042488949 -0.0042920094 + -0.0010082755 -0.0022721909 0.0048879531 + 0.0004750746 0.0011082474 -0.0031134226 + -0.0014903412 -0.0030762376 0.0025465061 + 0.0000054106 -0.0000233725 -0.0000065106 + 0.0000047274 -0.0000040221 -0.0000088835 + -0.0000012828 0.0000124789 0.0000031744 + -0.0000136095 0.0000061039 -0.0000143999 + -0.0000012151 0.0000000974 -0.0000024031 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0463245399 2.949e-06 N 1.231e-05 Y 1.874e-05 Y 5.323e-04 Y 7.270e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0086 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5838e-01 4.1969e-01 3.5974e-01 ... 2.3063e-02 3.7645e-03 2.9169e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.3347e-04, Expected Delta-E: 1.8272e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.63e-04 <<< + >>> Purifying P... IDMP = 4.05e-08 <<< + >>> Purifying P... IDMP = 9.44e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0000917319 -155.0463223241 25.9995121808 -14.9617118292 -155.0463223241 0.04 + 2 0.0000316646 -0.0000001655 25.9995120724 -14.9617265681 -155.0463224896 0.03 + 3 0.0000220815 +0.0000000102 25.9995119633 -14.9616969377 -155.0463224794 0.03 + 4 0.0000038032 -0.0000001956 25.9995119501 -14.9617206123 -155.0463226750 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463226750 a.u. +CENTER OF MASS: {-0.099078, -0.602564, -0.114331} ANGS +DIPOLE MOMENT: {-0.527329, 1.658274, -0.854385} (|D| = 1.938536) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020304961 0.0042503418 -0.0042927957 + -0.0009950649 -0.0022602029 0.0048180544 + 0.0004655920 0.0010996833 -0.0030914763 + -0.0014899231 -0.0030720492 0.0025474963 + -0.0000037982 -0.0000204485 0.0000066811 + 0.0000009188 -0.0000117295 -0.0000037937 + -0.0000081324 -0.0000047254 0.0000071139 + -0.0000031883 0.0000149954 0.0000029266 + 0.0000031044 0.0000041294 0.0000057945 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0463226750 1.865e-06 N 1.564e-05 Y 2.718e-05 Y 2.335e-04 Y 3.343e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0206 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6150e-01 4.2089e-01 3.6818e-01 ... 1.3373e-02 4.0333e-03 2.4166e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.0142e-04, Expected Delta-E: 1.0929e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.15e-04 <<< + >>> Purifying P... IDMP = 1.34e-07 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0001429640 -155.0463210390 25.9995160259 -14.9617104521 -155.0463210390 0.04 + 2 0.0000364016 -0.0000005873 25.9995160168 -14.9617050043 -155.0463216262 0.03 + 3 0.0000061234 -0.0000000313 25.9995159488 -14.9617026289 -155.0463216576 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463216576 a.u. +CENTER OF MASS: {-0.099363, -0.602698, -0.114230} ANGS +DIPOLE MOMENT: {-0.525828, 1.658248, -0.855195} (|D| = 1.938464) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020320384 0.0042441478 -0.0042956280 + -0.0009818390 -0.0022396327 0.0047790210 + 0.0004585217 0.0010882220 -0.0030640686 + -0.0014908573 -0.0030664503 0.0025497621 + -0.0000090509 -0.0000158966 0.0000162426 + 0.0000012454 -0.0000158607 -0.0000002591 + -0.0000150999 -0.0000151295 0.0000013759 + 0.0000023266 0.0000161530 0.0000115106 + 0.0000027171 0.0000044520 0.0000020438 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0463216576 1.017e-06 N 2.857e-05 Y 5.012e-05 Y 2.014e-04 Y 3.146e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9310 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6070e-01 4.2059e-01 3.7258e-01 ... 8.1334e-03 4.1264e-03 2.9485e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.4970e-05, Expected Delta-E: 6.4663e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.72e-04 <<< + >>> Purifying P... IDMP = 1.03e-07 <<< + >>> Purifying P... IDMP = 7.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002437647 -155.0463200471 25.9995295196 -14.9617056312 -155.0463200471 0.04 + 2 0.0000630620 -0.0000008865 25.9995291690 -14.9617116469 -155.0463209337 0.03 + 3 0.0000266525 -0.0000000491 25.9995290553 -14.9616855665 -155.0463209828 0.03 + 4 0.0000102712 -0.0000001163 25.9995291686 -14.9617142878 -155.0463210991 0.03 + 5 0.0000024571 -0.0000000533 25.9995291447 -14.9616998753 -155.0463211524 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0463211524 a.u. +CENTER OF MASS: {-0.099691, -0.602856, -0.114376} ANGS +DIPOLE MOMENT: {-0.524157, 1.659270, -0.854454} (|D| = 1.938559) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020333742 0.0042390267 -0.0042881855 + -0.0009982075 -0.0022458119 0.0048094248 + 0.0004707881 0.0010906312 -0.0030749743 + -0.0014946448 -0.0030614184 0.0025441880 + -0.0000010084 -0.0000153547 0.0000095373 + 0.0000041398 -0.0000111007 0.0000004538 + -0.0000176551 -0.0000139930 -0.0000013793 + 0.0000023381 0.0000157619 0.0000054641 + 0.0000008737 0.0000022639 -0.0000045287 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0463211524 5.051e-07 Y 1.783e-05 Y 2.240e-05 Y 8.497e-05 Y 1.216e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0463211524 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 36/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 5.864306 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.279e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397534e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0463211524 - - 1.783e-05 Y 2.240e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7144e-02, Expected Delta-E: 6.1591e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.49e-03 <<< + >>> Purifying P... IDMP = 6.16e-05 <<< + >>> Purifying P... IDMP = 7.12e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0041058049 -155.0455829783 25.9995234675 -14.9622454292 -155.0455829783 0.04 + 2 0.0010266662 -0.0002039252 25.9995240349 -14.9616393624 -155.0457869035 0.03 + 3 0.0002960221 -0.0000147968 25.9995243298 -14.9623758950 -155.0458017003 0.03 + 4 0.0002153807 -0.0000006170 25.9995242411 -14.9616757067 -155.0458023173 0.03 + 5 0.0000281021 -0.0000001627 25.9995243063 -14.9619396070 -155.0458024800 0.03 + 6 0.0000096355 +0.0000000281 25.9995243923 -14.9619498989 -155.0458024519 0.03 + 7 0.0000027750 -0.0000001808 25.9995244224 -14.9619434749 -155.0458026327 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0458026327 a.u. +CENTER OF MASS: {-0.100048, -0.602569, -0.115535} ANGS +DIPOLE MOMENT: {-0.521475, 1.669193, -0.837266} (|D| = 1.938855) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0032998853 0.0056446818 -0.0065638260 + -0.0018855659 -0.0036488999 0.0088141977 + 0.0005938494 0.0019312450 -0.0047698838 + -0.0020074297 -0.0037476291 0.0033078818 + 0.0001721967 -0.0007325385 -0.0004822481 + 0.0000164570 0.0003665986 0.0005154702 + 0.0004342536 0.0010105865 0.0001901217 + -0.0005488905 -0.0006754254 -0.0008595625 + -0.0000747590 -0.0001486157 -0.0001521499 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.481879e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0458026327 5.190e-04 N 9.731e-04 N 1.783e-03 N 1.719e-02 N 2.984e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8427 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5593e-01 4.1844e-01 3.4920e-01 ... 4.9976e-02 2.3007e-02 5.9173e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4697e-02, Expected Delta-E: 3.1399e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.86e-03 <<< + >>> Purifying P... IDMP = 1.14e-05 <<< + >>> Purifying P... IDMP = 2.95e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0034118524 -155.0453854883 25.9995244914 -14.9618222523 -155.0453854883 0.04 + 2 0.0009524506 -0.0001320216 25.9995230546 -14.9617536370 -155.0455175099 0.03 + 3 0.0001540689 -0.0000103995 25.9995228012 -14.9618731299 -155.0455279094 0.03 + 4 0.0000707553 -0.0000003194 25.9995228590 -14.9617742526 -155.0455282288 0.03 + 5 0.0000153271 -0.0000000288 25.9995228150 -14.9618116346 -155.0455282576 0.03 + 6 0.0000058647 +0.0000001360 25.9995228605 -14.9618320772 -155.0455281216 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0455281216 a.u. +CENTER OF MASS: {-0.100042, -0.602506, -0.116765} ANGS +DIPOLE MOMENT: {-0.518371, 1.671339, -0.834245} (|D| = 1.938568) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0035352025 0.0063544455 -0.0072662381 + -0.0021237129 -0.0038750441 0.0085128285 + 0.0007434391 0.0016260340 -0.0045700301 + -0.0020677504 -0.0039225546 0.0037347645 + -0.0002164655 -0.0009246163 -0.0003910427 + 0.0000570831 0.0002521964 0.0008423956 + 0.0003875385 0.0009106056 -0.0001083672 + -0.0003122105 -0.0005266083 -0.0008180804 + -0.0000031252 0.0001055424 0.0000637721 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.146346e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0455281216 2.745e-04 N 9.357e-04 N 1.424e-03 N 1.470e-02 N 2.411e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8743 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 8.0239e-01 5.2264e-01 4.1714e-01 ... 4.9975e-02 2.3000e-02 4.3177e-05 +-=# Hessian smallest eigenvalue is 4.31770e-05, adding 5.68230e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.8417e-02, Expected Delta-E: 1.0264e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.62e-03 <<< + >>> Purifying P... IDMP = 4.41e-05 <<< + >>> Purifying P... IDMP = 3.70e-09 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0043580605 -155.0451998459 25.9995266927 -14.9611750142 -155.0451998459 0.04 + 2 0.0011834264 -0.0002171844 25.9995232818 -14.9614365445 -155.0454170303 0.03 + 3 0.0002195760 -0.0000164863 25.9995220352 -14.9611883686 -155.0454335166 0.03 + 4 0.0001898087 -0.0000005679 25.9995223504 -14.9615628109 -155.0454340845 0.03 + 5 0.0000248432 -0.0000001922 25.9995222088 -14.9613392017 -155.0454342767 0.03 + 6 0.0000048280 +0.0000000192 25.9995221815 -14.9613771430 -155.0454342575 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0454342575 a.u. +CENTER OF MASS: {-0.099943, -0.602590, -0.117779} ANGS +DIPOLE MOMENT: {-0.512431, 1.666254, -0.845199} (|D| = 1.937356) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0027058063 0.0058644963 -0.0062247520 + -0.0015471354 -0.0028091765 0.0044233306 + 0.0007442219 0.0005585885 -0.0027107745 + -0.0016944853 -0.0034938214 0.0035879024 + -0.0008868524 -0.0005327132 0.0002353490 + 0.0001579981 -0.0002881834 0.0008759109 + -0.0000641019 -0.0001117341 -0.0006186980 + 0.0004607438 0.0003082824 0.0000642047 + 0.0001238020 0.0005042675 0.0003675256 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.123426e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0454342575 9.386e-05 N 1.104e-03 N 1.748e-03 N 1.842e-02 N 2.824e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9145 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 8.4595e-01 5.2692e-01 4.1727e-01 ... 4.9003e-02 2.2995e-02 3.8474e-05 +-=# Hessian smallest eigenvalue is 3.84742e-05, adding 6.15258e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 7.5161e-03, Expected Delta-E: 9.3201e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.41e-03 <<< + >>> Purifying P... IDMP = 2.55e-06 <<< + >>> Purifying P... IDMP = 1.07e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0020127119 -155.0453049344 25.9995492134 -14.9612984721 -155.0453049344 0.04 + 2 0.0005580786 -0.0000383675 25.9995476117 -14.9612811213 -155.0453433019 0.03 + 3 0.0000891727 -0.0000030487 25.9995471114 -14.9613343086 -155.0453463505 0.03 + 4 0.0000192501 -0.0000000901 25.9995470412 -14.9612855393 -155.0453464406 0.03 + 5 0.0000044828 +0.0000001426 25.9995470734 -14.9613152371 -155.0453462980 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453462980 a.u. +CENTER OF MASS: {-0.100097, -0.602791, -0.117688} ANGS +DIPOLE MOMENT: {-0.509653, 1.666433, -0.847875} (|D| = 1.937947) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0024574694 0.0056138763 -0.0059139658 + -0.0014717791 -0.0026721817 0.0037668147 + 0.0007963164 0.0004012793 -0.0024234139 + -0.0015707249 -0.0032992966 0.0035237647 + -0.0009205170 -0.0004481103 0.0002907082 + 0.0001243080 -0.0002906440 0.0008357499 + -0.0001251255 -0.0002802972 -0.0006991091 + 0.0005504482 0.0003665501 0.0001648290 + 0.0001596026 0.0006088219 0.0004546198 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.895908e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0453462980 8.796e-05 N 1.182e-03 N 1.840e-03 N 7.516e-03 N 1.140e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9438 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 9.0781e-01 5.3171e-01 4.1538e-01 ... 3.0565e-02 2.3033e-02 2.1173e-06 +-=# Hessian smallest eigenvalue is 2.11731e-06, adding 9.78827e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1149e-02, Expected Delta-E: 2.1714e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.83e-03 <<< + >>> Purifying P... IDMP = 1.94e-05 <<< + >>> Purifying P... IDMP = 7.11e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0043673013 -155.0451516485 25.9996665310 -14.9613692776 -155.0451516485 0.04 + 2 0.0011162084 -0.0001657677 25.9996616595 -14.9611406438 -155.0453174163 0.03 + 3 0.0002422857 -0.0000121679 25.9996601580 -14.9614994333 -155.0453295842 0.03 + 4 0.0001739076 -0.0000003762 25.9996596464 -14.9610843509 -155.0453299604 0.03 + 5 0.0000087555 -0.0000001148 25.9996595896 -14.9612964949 -155.0453300752 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453300752 a.u. +CENTER OF MASS: {-0.101423, -0.603954, -0.113761} ANGS +DIPOLE MOMENT: {-0.499915, 1.664905, -0.865372} (|D| = 1.941827) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0013553686 0.0034149601 -0.0036891981 + -0.0008173921 -0.0018071756 0.0029496593 + 0.0005127311 0.0005816510 -0.0022537272 + -0.0009750518 -0.0023330528 0.0025239232 + -0.0002230877 0.0000513918 0.0002009169 + -0.0000785467 -0.0000780217 0.0000476752 + -0.0001973429 -0.0003939492 -0.0002871986 + 0.0003075514 0.0002552412 0.0002857603 + 0.0001157716 0.0003089574 0.0002221917 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.152561e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0453300752 1.622e-05 N 4.668e-04 N 7.456e-04 N 1.115e-02 N 1.864e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7471 (Okay) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 8.6490e-01 5.3125e-01 4.1476e-01 ... 2.3890e-02 2.3010e-02 2.0891e-06 +-=# Hessian smallest eigenvalue is 2.08907e-06, adding 9.79109e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.4707e-03, Expected Delta-E: 2.9670e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.17e-03 <<< + >>> Purifying P... IDMP = 1.88e-06 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016846754 -155.0452759372 25.9997095347 -14.9613514722 -155.0452759372 0.04 + 2 0.0004429308 -0.0000254770 25.9997077866 -14.9612105456 -155.0453014142 0.03 + 3 0.0001177256 -0.0000018887 25.9997072049 -14.9614067386 -155.0453033029 0.03 + 4 0.0000642599 -0.0000000743 25.9997070004 -14.9612103280 -155.0453033772 0.03 + 5 0.0000028882 +0.0000000167 25.9997068849 -14.9612902862 -155.0453033605 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453033605 a.u. +CENTER OF MASS: {-0.101857, -0.604484, -0.112054} ANGS +DIPOLE MOMENT: {-0.497251, 1.663470, -0.872685} (|D| = 1.943186) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011360634 0.0029562175 -0.0033123842 + -0.0007195130 -0.0016602609 0.0029138623 + 0.0005788955 0.0007111745 -0.0021449455 + -0.0009791617 -0.0020977498 0.0023095178 + -0.0000484502 0.0001370624 0.0001351235 + -0.0000913210 -0.0000047246 -0.0001102941 + -0.0001613789 -0.0004569473 -0.0001914202 + 0.0001832162 0.0001154241 0.0002523166 + 0.0001016503 0.0002998074 0.0001482269 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.987794e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0453033605 2.671e-05 N 3.684e-04 N 6.385e-04 N 3.471e-03 N 5.562e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9004 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.5612e-01 5.2126e-01 4.2415e-01 ... 2.3053e-02 1.1658e-02 1.5162e-06 +-=# Hessian smallest eigenvalue is 1.51623e-06, adding 9.84838e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.3079e-03, Expected Delta-E: 1.0737e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.01e-03 <<< + >>> Purifying P... IDMP = 1.23e-05 <<< + >>> Purifying P... IDMP = 2.75e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026896416 -155.0451792974 25.9998039717 -14.9614385737 -155.0451792974 0.04 + 2 0.0006786265 -0.0001078963 25.9998008214 -14.9610972191 -155.0452871936 0.03 + 3 0.0003169502 -0.0000077628 25.9998001813 -14.9615306075 -155.0452949564 0.03 + 4 0.0001222634 -0.0000002992 25.9997995141 -14.9611182868 -155.0452952557 0.03 + 5 0.0000079474 -0.0000001341 25.9997996550 -14.9612717475 -155.0452953898 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452953898 a.u. +CENTER OF MASS: {-0.103022, -0.605671, -0.107437} ANGS +DIPOLE MOMENT: {-0.491908, 1.658121, -0.890652} (|D| = 1.945405) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011077242 0.0023086107 -0.0030918585 + -0.0006246435 -0.0014737863 0.0035540368 + 0.0005545340 0.0009638338 -0.0023328996 + -0.0010645861 -0.0018367768 0.0020690339 + 0.0002482520 0.0002030334 0.0000047015 + -0.0000618937 0.0001112983 -0.0003114188 + -0.0000870994 -0.0002895126 0.0000759249 + -0.0001133697 -0.0000833255 0.0001059186 + 0.0000410830 0.0000966319 -0.0000734451 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.233322e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0452953898 7.971e-06 N 3.356e-04 N 4.819e-04 N 2.308e-03 N 3.798e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7424 (Okay) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.4146e-01 5.0411e-01 4.3286e-01 ... 2.3064e-02 8.4414e-03 1.4366e-06 +-=# Hessian smallest eigenvalue is 1.43659e-06, adding 9.85634e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.9678e-04, Expected Delta-E: 6.9374e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.22e-03 <<< + >>> Purifying P... IDMP = 7.16e-06 <<< + >>> Purifying P... IDMP = 1.04e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0018249529 -155.0452362450 25.9998491714 -14.9613663082 -155.0452362450 0.04 + 2 0.0004181402 -0.0000504862 25.9998477944 -14.9611690667 -155.0452867312 0.03 + 3 0.0001971110 -0.0000036859 25.9998475688 -14.9614103129 -155.0452904171 0.03 + 4 0.0000849621 -0.0000000943 25.9998471252 -14.9611609909 -155.0452905114 0.03 + 5 0.0000066036 -0.0000000850 25.9998473001 -14.9612680659 -155.0452905964 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452905964 a.u. +CENTER OF MASS: {-0.103846, -0.606217, -0.104305} ANGS +DIPOLE MOMENT: {-0.488885, 1.653321, -0.902288} (|D| = 1.945919) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0012890496 0.0023188860 -0.0034218778 + -0.0006826593 -0.0015115687 0.0041218804 + 0.0005128747 0.0010892015 -0.0025315867 + -0.0011708885 -0.0018837265 0.0021342679 + 0.0002795378 0.0001385986 -0.0000457694 + -0.0000066940 0.0001421044 -0.0002691649 + -0.0000213411 -0.0001234577 0.0001583456 + -0.0002103951 -0.0001682834 0.0000019994 + 0.0000105162 -0.0000017495 -0.0001480956 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.570225e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0452905964 4.793e-06 N 3.637e-04 N 5.946e-04 N 9.968e-04 Y 1.679e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.6910 (Okay) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.6782e-01 5.0613e-01 4.2561e-01 ... 2.3075e-02 6.7798e-03 1.3835e-06 +-=# Hessian smallest eigenvalue is 1.38348e-06, adding 9.86165e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.0754e-03, Expected Delta-E: 2.8201e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.22e-03 <<< + >>> Purifying P... IDMP = 7.38e-06 <<< + >>> Purifying P... IDMP = 1.27e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016861215 -155.0452436582 25.9998743392 -14.9612948797 -155.0452436582 0.04 + 2 0.0004129451 -0.0000423923 25.9998735768 -14.9611914124 -155.0452860505 0.03 + 3 0.0001425312 -0.0000031287 25.9998735893 -14.9613152740 -155.0452891792 0.03 + 4 0.0000746947 -0.0000001011 25.9998733957 -14.9611569236 -155.0452892803 0.03 + 5 0.0000096757 -0.0000000357 25.9998734594 -14.9612480474 -155.0452893160 0.03 + 6 0.0000034964 -0.0000001085 25.9998733875 -14.9612292058 -155.0452894245 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452894245 a.u. +CENTER OF MASS: {-0.104519, -0.606414, -0.101680} ANGS +DIPOLE MOMENT: {-0.487499, 1.647799, -0.912075} (|D| = 1.945450) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016059640 0.0027383755 -0.0040241891 + -0.0008273914 -0.0016317181 0.0045930272 + 0.0004148265 0.0010366068 -0.0027724322 + -0.0012280804 -0.0021038286 0.0023834131 + 0.0001581307 -0.0000015393 -0.0000390701 + 0.0000444360 0.0000965933 -0.0000903271 + 0.0000091050 0.0000703679 0.0001403662 + -0.0001702342 -0.0001206891 -0.0000521036 + -0.0000067560 -0.0000841633 -0.0001386796 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.569660e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0452894245 1.172e-06 N 2.455e-04 Y 3.831e-04 Y 2.075e-03 N 3.536e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.4156 (Okay) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.7283e-01 5.1339e-01 4.2003e-01 ... 2.3043e-02 6.4847e-03 1.3902e-06 +-=# Hessian smallest eigenvalue is 1.39019e-06, adding 9.86098e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.6460e-04, Expected Delta-E: 3.2542e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.48e-04 <<< + >>> Purifying P... IDMP = 1.19e-06 <<< + >>> Purifying P... IDMP = 3.47e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005969266 -155.0452796620 25.9998757815 -14.9612097267 -155.0452796620 0.04 + 2 0.0001547948 -0.0000059824 25.9998758433 -14.9612521287 -155.0452856444 0.03 + 3 0.0000313154 -0.0000004469 25.9998759023 -14.9612124176 -155.0452860913 0.03 + 4 0.0000164472 -0.0000000157 25.9998758558 -14.9612538724 -155.0452861070 0.03 + 5 0.0000026325 -0.0000000372 25.9998758731 -14.9612331755 -155.0452861442 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452861442 a.u. +CENTER OF MASS: {-0.104608, -0.606337, -0.100913} ANGS +DIPOLE MOMENT: {-0.488305, 1.645381, -0.915330} (|D| = 1.945135) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016870669 0.0029769654 -0.0042343435 + -0.0008869095 -0.0016863823 0.0045688914 + 0.0003875272 0.0009596275 -0.0027817680 + -0.0012103077 -0.0022015192 0.0025107332 + 0.0000611135 -0.0000535300 -0.0000146559 + 0.0000520768 0.0000480947 -0.0000036684 + 0.0000009517 0.0000861607 0.0000770171 + -0.0000873985 -0.0000660358 -0.0000409742 + -0.0000041234 -0.0000633743 -0.0000812332 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0452861442 3.280e-06 N 1.386e-04 Y 2.322e-04 Y 7.646e-04 Y 1.091e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0080 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9140e-01 4.8743e-01 4.0772e-01 ... 2.2868e-02 5.7758e-03 1.3835e-06 +-=# Hessian smallest eigenvalue is 1.38349e-06, adding 9.86165e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.2608e-04, Expected Delta-E: 1.8089e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.02e-04 <<< + >>> Purifying P... IDMP = 1.29e-06 <<< + >>> Purifying P... IDMP = 4.11e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006743521 -155.0452769051 25.9998734506 -14.9611721845 -155.0452769051 0.04 + 2 0.0001785891 -0.0000076378 25.9998735452 -14.9612216091 -155.0452845429 0.03 + 3 0.0000298853 -0.0000005687 25.9998736391 -14.9611816000 -155.0452851116 0.03 + 4 0.0000171054 -0.0000001133 25.9998736025 -14.9612275658 -155.0452852249 0.03 + 5 0.0000033945 -0.0000001186 25.9998735289 -14.9612020899 -155.0452853435 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0452853435 a.u. +CENTER OF MASS: {-0.104504, -0.606240, -0.100189} ANGS +DIPOLE MOMENT: {-0.490474, 1.642521, -0.918990} (|D| = 1.944989) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016968578 0.0031506249 -0.0043092149 + -0.0009088597 -0.0016982987 0.0043985133 + 0.0003849519 0.0008427747 -0.0027287656 + -0.0011749716 -0.0022480271 0.0025930519 + -0.0000200217 -0.0000716822 0.0000103502 + 0.0000410487 0.0000013597 0.0000484502 + -0.0000181526 0.0000551991 0.0000128975 + -0.0000015691 -0.0000029719 -0.0000073872 + 0.0000007189 -0.0000289772 -0.0000178950 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0452853435 8.007e-07 Y 6.586e-05 Y 9.446e-05 Y 5.261e-04 Y 8.656e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0452853435 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 37/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 6.003933 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.273e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.402123e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0452853435 - - 6.586e-05 Y 9.446e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7413e-02, Expected Delta-E: 5.5213e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.87e-03 <<< + >>> Purifying P... IDMP = 5.33e-05 <<< + >>> Purifying P... IDMP = 5.63e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0040577772 -155.0446135913 25.9999674036 -14.9617369120 -155.0446135913 0.04 + 2 0.0011694002 -0.0002083292 25.9999630258 -14.9611688779 -155.0448219205 0.03 + 3 0.0002613727 -0.0000154333 25.9999615267 -14.9618543391 -155.0448373538 0.03 + 4 0.0002098461 -0.0000005377 25.9999607701 -14.9611731149 -155.0448378916 0.03 + 5 0.0000281352 -0.0000002152 25.9999608808 -14.9614507352 -155.0448381068 0.03 + 6 0.0000102756 +0.0000001751 25.9999608558 -14.9614597176 -155.0448379317 0.03 + 7 0.0000019062 +0.0000000229 25.9999607672 -14.9614529175 -155.0448379088 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0448379088 a.u. +CENTER OF MASS: {-0.104583, -0.606092, -0.101800} ANGS +DIPOLE MOMENT: {-0.488911, 1.653434, -0.900732} (|D| = 1.945302) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0028529605 0.0042470184 -0.0067502520 + -0.0018082267 -0.0030374513 0.0082107131 + 0.0006322249 0.0016544907 -0.0042294085 + -0.0017556230 -0.0027369113 0.0034569383 + 0.0000724797 -0.0007801855 -0.0003828313 + 0.0001474195 0.0004757756 0.0005362438 + 0.0004666875 0.0010309685 0.0001450134 + -0.0005381128 -0.0007409248 -0.0008651548 + -0.0000698078 -0.0001127762 -0.0001212667 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.510146e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0448379088 4.482e-04 N 9.827e-04 N 1.742e-03 N 1.743e-02 N 3.049e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8118 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5584e-01 4.1724e-01 3.4927e-01 ... 4.9853e-02 2.3002e-02 5.2124e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4902e-02, Expected Delta-E: 2.6488e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.90e-03 <<< + >>> Purifying P... IDMP = 1.15e-05 <<< + >>> Purifying P... IDMP = 2.57e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0031757652 -155.0444672615 26.0000093064 -14.9613478103 -155.0444672615 0.04 + 2 0.0009615581 -0.0001336924 26.0000060687 -14.9612852673 -155.0446009539 0.03 + 3 0.0001374674 -0.0000106921 26.0000048281 -14.9613995714 -155.0446116461 0.03 + 4 0.0000653765 -0.0000003432 26.0000047241 -14.9613013132 -155.0446119892 0.03 + 5 0.0000145127 -0.0000000121 26.0000046206 -14.9613429449 -155.0446120013 0.03 + 6 0.0000056925 -0.0000001892 26.0000046528 -14.9613597918 -155.0446121905 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0446121905 a.u. +CENTER OF MASS: {-0.103996, -0.605705, -0.103472} ANGS +DIPOLE MOMENT: {-0.488184, 1.656032, -0.895195} (|D| = 1.944772) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0029646763 0.0047993518 -0.0075228842 + -0.0020155363 -0.0032286507 0.0078864959 + 0.0007607015 0.0013214121 -0.0039823067 + -0.0017891295 -0.0028539007 0.0039377583 + -0.0002784314 -0.0008901808 -0.0002749793 + 0.0002611856 0.0004213840 0.0008742546 + 0.0004268737 0.0009397248 -0.0001337419 + -0.0003216074 -0.0006137952 -0.0008589224 + -0.0000087378 0.0001046557 0.0000743271 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.164838e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0446121905 2.257e-04 N 9.574e-04 N 1.362e-03 N 1.490e-02 N 2.414e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8521 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.9163e-01 5.1821e-01 4.1636e-01 ... 4.9280e-02 2.3049e-02 6.6691e-05 +-=# Hessian smallest eigenvalue is 6.66906e-05, adding 3.33094e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.9528e-02, Expected Delta-E: 6.2293e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.21e-03 <<< + >>> Purifying P... IDMP = 5.31e-05 <<< + >>> Purifying P... IDMP = 5.20e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0044853690 -155.0442963835 26.0000268641 -14.9606876089 -155.0442963835 0.04 + 2 0.0012507733 -0.0002418608 26.0000244403 -14.9609909413 -155.0445382442 0.03 + 3 0.0002126623 -0.0000187499 26.0000233212 -14.9607314223 -155.0445569942 0.03 + 4 0.0001974576 -0.0000006078 26.0000237977 -14.9611284341 -155.0445576020 0.03 + 5 0.0000229592 -0.0000001844 26.0000235244 -14.9608930395 -155.0445577864 0.03 + 6 0.0000061421 +0.0000001030 26.0000236144 -14.9609244720 -155.0445576834 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0445576834 a.u. +CENTER OF MASS: {-0.102211, -0.604579, -0.105415} ANGS +DIPOLE MOMENT: {-0.489426, 1.650089, -0.901359} (|D| = 1.942880) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0018986497 0.0043321922 -0.0061956775 + -0.0013192394 -0.0020890028 0.0033916621 + 0.0006446073 0.0001026062 -0.0019525107 + -0.0012532650 -0.0024373478 0.0036962617 + -0.0008825478 -0.0003207570 0.0002953030 + 0.0003847074 -0.0001662893 0.0009643051 + -0.0000755774 -0.0001864915 -0.0006438798 + 0.0004910754 0.0003158403 0.0000572108 + 0.0001115882 0.0004492548 0.0003873251 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.136072e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0445576834 5.451e-05 N 1.163e-03 N 1.764e-03 N 1.953e-02 N 2.932e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8750 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 7.2713e-01 5.2472e-01 4.1665e-01 ... 4.7586e-02 2.3048e-02 5.9067e-05 +-=# Hessian smallest eigenvalue is 5.90674e-05, adding 4.09326e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 7.4977e-03, Expected Delta-E: 7.3638e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.63e-03 <<< + >>> Purifying P... IDMP = 3.34e-06 <<< + >>> Purifying P... IDMP = 2.04e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016707490 -155.0444512290 26.0000421544 -14.9608801832 -155.0444512290 0.04 + 2 0.0004612828 -0.0000375822 26.0000411502 -14.9608400002 -155.0444888112 0.03 + 3 0.0000835592 -0.0000030419 26.0000409453 -14.9609334884 -155.0444918531 0.03 + 4 0.0000423140 -0.0000000779 26.0000408176 -14.9608122482 -155.0444919310 0.03 + 5 0.0000065035 -0.0000000141 26.0000408679 -14.9608906620 -155.0444919451 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444919451 a.u. +CENTER OF MASS: {-0.101400, -0.604163, -0.105859} ANGS +DIPOLE MOMENT: {-0.491290, 1.650433, -0.900687} (|D| = 1.943330) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016525173 0.0040880447 -0.0058178474 + -0.0012121109 -0.0019476888 0.0028890844 + 0.0006531119 0.0000052143 -0.0017383733 + -0.0011152788 -0.0022866819 0.0035679511 + -0.0008647815 -0.0002448588 0.0003142815 + 0.0003612275 -0.0001463733 0.0009021705 + -0.0001262908 -0.0002815385 -0.0006557984 + 0.0005287772 0.0003247110 0.0001196494 + 0.0001228310 0.0004891722 0.0004188807 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.903896e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0444919451 6.574e-05 N 1.169e-03 N 1.685e-03 N 7.498e-03 N 1.116e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.8927 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5958e-01 4.1638e-01 3.5739e-01 ... 2.3068e-02 9.5155e-07 -3.8214e-01 +-=# Hessian smallest eigenvalue is -3.82139e-01, adding 3.82239e-01 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.6477e-03, Expected Delta-E: 3.9862e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.79e-03 <<< + >>> Purifying P... IDMP = 9.26e-06 <<< + >>> Purifying P... IDMP = 1.19e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004816105 -155.0444402258 26.0000609333 -14.9612112773 -155.0444402258 0.04 + 2 0.0001949579 -0.0000050993 26.0000596620 -14.9608814663 -155.0444453251 0.03 + 3 0.0001331133 -0.0000003033 26.0000596982 -14.9611607392 -155.0444456285 0.03 + 4 0.0000357871 -0.0000000806 26.0000594328 -14.9609673168 -155.0444457090 0.03 + 5 0.0000051597 -0.0000000128 26.0000594686 -14.9609996069 -155.0444457218 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444457218 a.u. +CENTER OF MASS: {-0.101648, -0.603832, -0.106045} ANGS +DIPOLE MOMENT: {-0.490188, 1.652471, -0.895905} (|D| = 1.942573) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0025179779 0.0040269333 -0.0063886411 + -0.0014682491 -0.0017735579 0.0043861162 + 0.0002920320 0.0004277178 -0.0022283720 + -0.0015357906 -0.0024902521 0.0035791841 + -0.0006265693 -0.0005368146 0.0001317909 + 0.0004557630 -0.0002318751 0.0009498959 + 0.0001066838 0.0002205577 -0.0002769995 + 0.0002953041 0.0002835390 -0.0000536038 + -0.0000371514 0.0000737569 -0.0000993728 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.156183e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0444457218 4.622e-05 N 9.533e-04 N 1.549e-03 N 2.648e-03 N 3.794e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1596 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8577e-01 4.3119e-01 3.9907e-01 ... 4.2053e-02 2.3061e-02 9.3843e-07 +-=# Hessian smallest eigenvalue is 9.38429e-07, adding 9.90616e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.6549e-03, Expected Delta-E: -9.9942e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9292 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.81e-03 <<< + >>> Purifying P... IDMP = 2.54e-05 <<< + >>> Purifying P... IDMP = 1.33e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0029578719 -155.0443459031 26.0000823295 -14.9608861437 -155.0443459031 0.04 + 2 0.0006607853 -0.0001081044 26.0000827183 -14.9609601604 -155.0444540075 0.03 + 3 0.0001433250 -0.0000080991 26.0000829398 -14.9611342994 -155.0444621066 0.03 + 4 0.0000955739 -0.0000002533 26.0000828882 -14.9609109379 -155.0444623599 0.03 + 5 0.0000182092 -0.0000000689 26.0000830659 -14.9610588941 -155.0444624288 0.03 + 6 0.0000043232 -0.0000001342 26.0000829567 -14.9610330599 -155.0444625630 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444625630 a.u. +CENTER OF MASS: {-0.098577, -0.603162, -0.105143} ANGS +DIPOLE MOMENT: {-0.503621, 1.650904, -0.899898} (|D| = 1.946519) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011218960 0.0026866703 -0.0042210628 + -0.0007593713 -0.0016421452 0.0034718375 + 0.0004234853 0.0004159540 -0.0021865916 + -0.0008145632 -0.0015866191 0.0025823537 + -0.0001956566 -0.0000358934 0.0001625487 + 0.0000582672 -0.0000116907 0.0002427164 + -0.0000602810 -0.0000638105 -0.0003020427 + 0.0001461117 0.0000724786 -0.0000313329 + 0.0000801128 0.0001650611 0.0002815731 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.006313e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0444625630 -1.684e-05 N 3.463e-04 N 5.369e-04 N 9.655e-03 N 1.662e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.6851 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9041e-01 4.3312e-01 3.9570e-01 ... 3.2403e-02 2.3000e-02 1.0372e-06 +-=# Hessian smallest eigenvalue is 1.03718e-06, adding 9.89628e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.4659e-03, Expected Delta-E: 1.0224e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9293 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.53e-03 <<< + >>> Purifying P... IDMP = 3.98e-06 <<< + >>> Purifying P... IDMP = 3.27e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0012853706 -155.0444274566 26.0001013515 -14.9611796997 -155.0444274566 0.04 + 2 0.0003102741 -0.0000236116 26.0001009510 -14.9610444825 -155.0444510682 0.03 + 3 0.0001370057 -0.0000016878 26.0001011528 -14.9612685361 -155.0444527559 0.03 + 4 0.0000551274 -0.0000001103 26.0001010172 -14.9610645418 -155.0444528662 0.03 + 5 0.0000052400 -0.0000000282 26.0001011322 -14.9611382792 -155.0444528944 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444528944 a.u. +CENTER OF MASS: {-0.096935, -0.602318, -0.104571} ANGS +DIPOLE MOMENT: {-0.510757, 1.648501, -0.901323} (|D| = 1.947001) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009365320 0.0020624180 -0.0033839583 + -0.0005698169 -0.0013756229 0.0032463414 + 0.0003246423 0.0006521329 -0.0020517985 + -0.0007062086 -0.0014039298 0.0021658568 + 0.0000374436 0.0000525484 0.0000497826 + 0.0000054292 0.0000405851 -0.0000214296 + -0.0000593943 -0.0000600456 -0.0000826289 + 0.0000115896 -0.0000086167 -0.0000039962 + 0.0000197879 0.0000405342 0.0000818309 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.254132e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0444528944 9.669e-06 N 9.223e-05 Y 1.191e-04 Y 3.466e-03 N 6.220e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9456 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7988e-01 4.2883e-01 3.8862e-01 ... 2.3632e-02 1.9637e-02 1.1904e-06 +-=# Hessian smallest eigenvalue is 1.19043e-06, adding 9.88096e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1898e-03, Expected Delta-E: 7.9631e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.72e-04 <<< + >>> Purifying P... IDMP = 1.27e-06 <<< + >>> Purifying P... IDMP = 3.43e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006981219 -155.0444364100 26.0001115612 -14.9611964037 -155.0444364100 0.04 + 2 0.0002093123 -0.0000081777 26.0001112753 -14.9610628656 -155.0444445878 0.03 + 3 0.0001094101 -0.0000006091 26.0001115558 -14.9612527318 -155.0444451969 0.03 + 4 0.0000291110 -0.0000000252 26.0001113678 -14.9611017968 -155.0444452221 0.03 + 5 0.0000021786 +0.0000001655 26.0001114543 -14.9611389695 -155.0444450566 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444450566 a.u. +CENTER OF MASS: {-0.095821, -0.601714, -0.104226} ANGS +DIPOLE MOMENT: {-0.515583, 1.646604, -0.902343} (|D| = 1.947140) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009747325 0.0019086480 -0.0031759344 + -0.0005789992 -0.0012191448 0.0032041515 + 0.0002901912 0.0007364805 -0.0019897923 + -0.0007202797 -0.0013911209 0.0020524862 + 0.0001169850 0.0000416221 -0.0000166184 + -0.0000065737 0.0000386595 -0.0000787729 + -0.0000273027 -0.0000352405 0.0000526747 + -0.0000287168 -0.0000399583 0.0000098492 + -0.0000200447 -0.0000399424 -0.0000580413 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.583808e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0444450566 7.838e-06 N 1.061e-04 Y 1.597e-04 Y 1.190e-03 Y 2.071e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9843 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.4106e-01 4.5932e-01 4.1289e-01 ... 2.3302e-02 9.7135e-03 1.2008e-06 +-=# Hessian smallest eigenvalue is 1.20077e-06, adding 9.87992e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.7263e-04, Expected Delta-E: 4.5038e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.39e-03 <<< + >>> Purifying P... IDMP = 2.45e-06 <<< + >>> Purifying P... IDMP = 1.31e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0009209845 -155.0444263786 26.0001226281 -14.9611941304 -155.0444263786 0.04 + 2 0.0002940240 -0.0000141162 26.0001225374 -14.9610790832 -155.0444404947 0.03 + 3 0.0001313083 -0.0000009875 26.0001228188 -14.9612790259 -155.0444414822 0.03 + 4 0.0000400593 -0.0000000434 26.0001226123 -14.9611067453 -155.0444415256 0.03 + 5 0.0000037557 -0.0000000152 26.0001227006 -14.9611601934 -155.0444415408 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444415408 a.u. +CENTER OF MASS: {-0.094239, -0.600973, -0.103690} ANGS +DIPOLE MOMENT: {-0.522645, 1.643931, -0.903901} (|D| = 1.947487) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0010440840 0.0018612762 -0.0031358411 + -0.0006132901 -0.0011184910 0.0031735663 + 0.0002829217 0.0007710680 -0.0019499873 + -0.0007429754 -0.0014118467 0.0020196263 + 0.0001305136 0.0000173158 -0.0000446254 + -0.0000115961 0.0000231554 -0.0000912299 + -0.0000030934 -0.0000158938 0.0001261036 + -0.0000500669 -0.0000569387 0.0000255008 + -0.0000364923 -0.0000696391 -0.0001231119 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.569053e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0444415408 3.516e-06 N 1.427e-04 Y 2.015e-04 Y 5.726e-04 Y 9.753e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.7806 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 6.5342e-01 4.6321e-01 4.1316e-01 ... 2.3262e-02 6.5247e-03 1.2207e-06 +-=# Hessian smallest eigenvalue is 1.22068e-06, adding 9.87793e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.3066e-04, Expected Delta-E: 2.7263e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.21e-03 <<< + >>> Purifying P... IDMP = 1.90e-06 <<< + >>> Purifying P... IDMP = 6.72e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007151780 -155.0444295877 26.0001289731 -14.9611536266 -155.0444295877 0.04 + 2 0.0002351848 -0.0000090608 26.0001290146 -14.9610879855 -155.0444386485 0.03 + 3 0.0000919625 -0.0000006579 26.0001293135 -14.9612266941 -155.0444393064 0.03 + 4 0.0000349296 +0.0000000031 26.0001291295 -14.9610984347 -155.0444393033 0.03 + 5 0.0000028383 -0.0000000348 26.0001292389 -14.9611443410 -155.0444393381 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444393381 a.u. +CENTER OF MASS: {-0.092923, -0.600451, -0.103282} ANGS +DIPOLE MOMENT: {-0.528668, 1.641697, -0.905089} (|D| = 1.947780) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0010832550 0.0019540873 -0.0032579011 + -0.0006506758 -0.0011389369 0.0032051865 + 0.0003100132 0.0007244892 -0.0019645156 + -0.0007555699 -0.0014501352 0.0020806542 + 0.0000757103 -0.0000077463 -0.0000357821 + -0.0000073987 0.0000060549 -0.0000530147 + 0.0000011224 -0.0000013366 0.0000999739 + -0.0000299485 -0.0000336431 0.0000202440 + -0.0000265063 -0.0000528309 -0.0000948464 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0444393381 2.203e-06 N 9.794e-05 Y 1.275e-04 Y 2.307e-04 Y 3.836e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8079 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9670e-01 4.3548e-01 3.9820e-01 ... 2.3224e-02 6.3912e-03 1.2132e-06 +-=# Hessian smallest eigenvalue is 1.21317e-06, adding 9.87868e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2256e-04, Expected Delta-E: 1.8235e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.09e-04 <<< + >>> Purifying P... IDMP = 3.33e-07 <<< + >>> Purifying P... IDMP = 1.88e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002372638 -155.0444356822 26.0001289634 -14.9611277298 -155.0444356822 0.04 + 2 0.0000771210 -0.0000010966 26.0001291659 -14.9611321031 -155.0444367787 0.03 + 3 0.0000198231 -0.0000000579 26.0001292070 -14.9611556584 -155.0444368366 0.03 + 4 0.0000118178 -0.0000001383 26.0001292303 -14.9611263368 -155.0444369749 0.03 + 5 0.0000013145 +0.0000002222 26.0001292199 -14.9611427534 -155.0444367527 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444367527 a.u. +CENTER OF MASS: {-0.092455, -0.600324, -0.103180} ANGS +DIPOLE MOMENT: {-0.530897, 1.640895, -0.905408} (|D| = 1.947858) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0010721043 0.0020464451 -0.0033804438 + -0.0006553431 -0.0012173316 0.0032327590 + 0.0003394771 0.0006832328 -0.0019854982 + -0.0007530913 -0.0014680268 0.0021443320 + 0.0000219318 -0.0000157300 -0.0000099325 + 0.0000000847 -0.0000014507 -0.0000162444 + -0.0000078724 -0.0000035295 0.0000351427 + -0.0000092478 -0.0000104109 0.0000090229 + -0.0000080416 -0.0000131987 -0.0000291379 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0444367527 2.585e-06 N 3.328e-05 Y 5.922e-05 Y 2.226e-04 Y 3.182e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.4178 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6833e-01 4.2078e-01 3.6232e-01 ... 2.3062e-02 7.0246e-03 1.2093e-06 +-=# Hessian smallest eigenvalue is 1.20926e-06, adding 9.87907e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.3427e-04, Expected Delta-E: 1.1747e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.87e-05 <<< + >>> Purifying P... IDMP = 1.33e-08 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0000728825 -155.0444356463 26.0001275420 -14.9611309360 -155.0444356463 0.04 + 2 0.0000190781 -0.0000000146 26.0001275220 -14.9611443547 -155.0444356609 0.03 + 3 0.0000063239 +0.0000000420 26.0001275942 -14.9611332031 -155.0444356188 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444356188 a.u. +CENTER OF MASS: {-0.092423, -0.600344, -0.103219} ANGS +DIPOLE MOMENT: {-0.531110, 1.640727, -0.905379} (|D| = 1.947761) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0010508202 0.0020766166 -0.0034186657 + -0.0006495094 -0.0012600417 0.0032404791 + 0.0003529530 0.0006705212 -0.0019947759 + -0.0007447672 -0.0014680429 0.0021678463 + 0.0000043320 -0.0000127294 0.0000025344 + 0.0000021021 -0.0000013626 -0.0000038435 + -0.0000132264 -0.0000052922 0.0000050324 + -0.0000018262 -0.0000004239 0.0000026390 + -0.0000008790 0.0000007542 -0.0000012489 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0444356188 1.134e-06 N 8.871e-06 Y 1.820e-05 Y 1.343e-04 Y 2.175e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9652 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7736e-01 4.1569e-01 3.9330e-01 ... 2.1010e-02 7.1453e-03 1.1987e-06 +-=# Hessian smallest eigenvalue is 1.19873e-06, adding 9.88013e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.7469e-05, Expected Delta-E: 7.1863e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.08e-05 <<< + >>> Purifying P... IDMP = 1.10e-08 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0000620491 -155.0444350079 26.0001257709 -14.9611307483 -155.0444350079 0.04 + 2 0.0000169126 -0.0000000657 26.0001258814 -14.9611580111 -155.0444350736 0.03 + 3 0.0000185064 -0.0000000912 26.0001258714 -14.9611223306 -155.0444351648 0.03 + 4 0.0000017524 -0.0000000204 26.0001259385 -14.9611452298 -155.0444351852 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0444351852 a.u. +CENTER OF MASS: {-0.092487, -0.600377, -0.103269} ANGS +DIPOLE MOMENT: {-0.530846, 1.640775, -0.905327} (|D| = 1.947706) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0010385724 0.0020840941 -0.0034282819 + -0.0006369224 -0.0012889893 0.0032382498 + 0.0003490284 0.0006761700 -0.0019988371 + -0.0007412037 -0.0014674510 0.0021723402 + 0.0000003180 -0.0000105547 0.0000069883 + 0.0000025240 0.0000013022 -0.0000000511 + -0.0000142405 -0.0000046673 -0.0000030661 + -0.0000008189 0.0000037504 0.0000012907 + 0.0000027396 0.0000063492 0.0000113726 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0444351852 4.337e-07 Y 9.305e-06 Y 1.137e-05 Y 8.747e-05 Y 1.589e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0444351852 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 38/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 6.143559 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.257e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398379e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0444351852 - - 9.305e-06 Y 1.137e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7094e-02, Expected Delta-E: 4.5616e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.86e-03 <<< + >>> Purifying P... IDMP = 5.52e-05 <<< + >>> Purifying P... IDMP = 6.10e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0036761290 -155.0438547744 26.0002305928 -14.9616009937 -155.0438547744 0.04 + 2 0.0010660224 -0.0002040985 26.0002278137 -14.9610544692 -155.0440588729 0.03 + 3 0.0002409666 -0.0000151256 26.0002269215 -14.9616858402 -155.0440739985 0.03 + 4 0.0002036092 -0.0000005432 26.0002263484 -14.9610390345 -155.0440745416 0.03 + 5 0.0000290525 -0.0000001842 26.0002263974 -14.9613141158 -155.0440747258 0.03 + 6 0.0000107942 -0.0000000567 26.0002263764 -14.9613180273 -155.0440747826 0.03 + 7 0.0000038678 -0.0000000164 26.0002263333 -14.9613124482 -155.0440747989 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0440747989 a.u. +CENTER OF MASS: {-0.092711, -0.600318, -0.105264} ANGS +DIPOLE MOMENT: {-0.528555, 1.652045, -0.884199} (|D| = 1.946902) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0020284107 0.0034564024 -0.0063037244 + -0.0014470525 -0.0025593470 0.0071988647 + 0.0005196884 0.0013619385 -0.0035648567 + -0.0011498705 -0.0021520546 0.0033559446 + -0.0000589699 -0.0008677967 -0.0003481137 + 0.0001772542 0.0005487601 0.0005346298 + 0.0004807395 0.0010759147 0.0001696835 + -0.0004904663 -0.0007376167 -0.0009082773 + -0.0000597349 -0.0001262025 -0.0001341525 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.489733e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0440747989 3.608e-04 N 9.271e-04 N 1.577e-03 N 1.716e-02 N 2.963e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7910 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5596e-01 4.1658e-01 3.4881e-01 ... 4.9972e-02 2.3000e-02 5.9427e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4976e-02, Expected Delta-E: 2.1744e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.11e-03 <<< + >>> Purifying P... IDMP = 1.29e-05 <<< + >>> Purifying P... IDMP = 3.03e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0028643238 -155.0437606859 26.0002791228 -14.9612571558 -155.0437606859 0.04 + 2 0.0008284580 -0.0001311366 26.0002773513 -14.9612290353 -155.0438918226 0.03 + 3 0.0001501377 -0.0000106041 26.0002765940 -14.9612332691 -155.0439024266 0.03 + 4 0.0001001558 -0.0000003624 26.0002767110 -14.9612872370 -155.0439027891 0.03 + 5 0.0000209300 -0.0000000204 26.0002764730 -14.9612158970 -155.0439028095 0.03 + 6 0.0000058614 +0.0000000407 26.0002765855 -14.9612552471 -155.0439027688 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439027688 a.u. +CENTER OF MASS: {-0.092484, -0.600213, -0.107641} ANGS +DIPOLE MOMENT: {-0.526321, 1.655852, -0.874911} (|D| = 1.945335) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0021532328 0.0040938465 -0.0072200667 + -0.0016654820 -0.0028051623 0.0070361517 + 0.0006262579 0.0010339813 -0.0033688563 + -0.0011504594 -0.0022615587 0.0038206467 + -0.0004661892 -0.0010824051 -0.0002218597 + 0.0003175064 0.0004696704 0.0009068934 + 0.0004968692 0.0010509752 -0.0001089475 + -0.0003131890 -0.0005592637 -0.0009115803 + 0.0000014555 0.0000599205 0.0000676218 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.151893e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0439027688 1.720e-04 N 1.017e-03 N 1.349e-03 N 1.498e-02 N 2.386e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.7912 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5118e-01 4.1651e-01 3.4638e-01 ... 2.3007e-02 1.5187e-03 -4.2178e-02 +-=# Hessian smallest eigenvalue is -4.21778e-02, adding 4.22778e-02 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.9875e-01, Expected Delta-E: -5.7703e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9262 (1029 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.44e-01 <<< + >>> Purifying P... IDMP = 3.59e-02 <<< + >>> Purifying P... IDMP = 1.78e-03 <<< + >>> Purifying P... IDMP = 4.65e-06 <<< + >>> Purifying P... IDMP = 4.14e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0429914846 -154.9504210382 25.9991083975 -15.0017879953 -154.9504210382 0.04 + 2 0.0174846776 -0.0287112070 25.9989846851 -14.9599118839 -154.9791322452 0.03 + 3 0.0129553329 -0.0017153253 25.9989593282 -14.9920154567 -154.9808475705 0.03 + 4 0.0021771163 -0.0007864246 25.9989536185 -14.9712229368 -154.9816339951 0.03 + 5 0.0004060596 -0.0000517202 25.9989508825 -14.9731269359 -154.9816857153 0.03 + 6 0.0001558089 -0.0000030139 25.9989501703 -14.9729743148 -154.9816887292 0.03 + 7 0.0000364524 -0.0000002535 25.9989501484 -14.9729444490 -154.9816889827 0.03 + 8 0.0000121568 -0.0000000194 25.9989500410 -14.9729427733 -154.9816890021 0.03 + 9 0.0000033006 -0.0000007240 25.9989501391 -14.9729407302 -154.9816897261 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -154.9816897261 a.u. +CENTER OF MASS: {-0.116114, -0.571912, -0.103098} ANGS +DIPOLE MOMENT: {-0.384494, 1.587181, -0.783861} (|D| = 1.811468) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0170123602 -0.0611418314 0.0664203583 + 0.0152620070 0.0130556773 0.0306907291 + -0.0250679532 0.0789739155 -0.0020592582 + 0.0029841115 0.0119714929 -0.0375119995 + 0.0414510087 -0.0098943101 -0.0341067143 + -0.0109675900 0.0046028370 -0.0284789055 + 0.0059291502 0.0196896850 0.0390252731 + -0.0342139962 -0.0308349195 -0.0001241457 + -0.0123891019 -0.0264225427 -0.0338553352 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.574953e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -154.9816897261 6.221e-02 N 5.827e-02 N 7.643e-02 N 1.987e-01 N 2.928e-01 N +-=# Adjusting Trust Radius +-=# Step Quality: -107.8158 (Reject) +-=# Decreasing trust radius 2.0000e-01 -> 9.9375e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 9.9375e-02 +-=# Cartesian Step Size: 9.9176e-02, Expected Delta-E: -2.2571e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.36e-02 <<< + >>> Purifying P... IDMP = 8.98e-03 <<< + >>> Purifying P... IDMP = 1.41e-04 <<< + >>> Purifying P... IDMP = 4.36e-08 <<< + >>> Purifying P... IDMP = 1.43e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0164982087 -155.0206391431 26.0003355775 -14.9509538828 -155.0206391431 0.04 + 2 0.0043608072 -0.0075975267 26.0003531367 -14.9709786075 -155.0282366698 0.03 + 3 0.0044695422 -0.0004687484 26.0003626194 -14.9577574796 -155.0287054182 0.03 + 4 0.0010308278 -0.0000970739 26.0003643831 -14.9667825943 -155.0288024921 0.03 + 5 0.0002396732 -0.0000113301 26.0003645167 -14.9655894878 -155.0288138222 0.03 + 6 0.0000736569 -0.0000010027 26.0003651487 -14.9654631838 -155.0288148249 0.03 + 7 0.0000157350 -0.0000000995 26.0003651385 -14.9655330915 -155.0288149244 0.03 + 8 0.0000053691 -0.0000001322 26.0003652062 -14.9655245356 -155.0288150566 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0288150566 a.u. +CENTER OF MASS: {-0.103763, -0.587337, -0.106868} ANGS +DIPOLE MOMENT: {-0.459094, 1.644690, -0.822065} (|D| = 1.895142) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0066187151 -0.0311362858 0.0293966446 + 0.0078232070 0.0085487433 0.0223854049 + -0.0112415267 0.0337767258 -0.0082485778 + -0.0014725941 0.0045046975 -0.0174449887 + 0.0204025408 -0.0026696652 -0.0130605588 + -0.0044647530 0.0060710023 -0.0145128322 + 0.0039067022 0.0112912918 0.0217327724 + -0.0156762468 -0.0148334225 -0.0015276487 + -0.0058960418 -0.0155530858 -0.0187202177 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.256962e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0288150566 1.509e-02 N 2.879e-02 N 3.699e-02 N 9.918e-02 N 1.446e-01 N +-=# Adjusting Trust Radius +-=# Step Quality: -66.8449 (Reject) +-=# Decreasing trust radius 9.9375e-02 -> 4.9588e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.9588e-02 +-=# Cartesian Step Size: 4.9599e-02, Expected Delta-E: -2.7863e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.12e-02 <<< + >>> Purifying P... IDMP = 2.54e-03 <<< + >>> Purifying P... IDMP = 1.05e-05 <<< + >>> Purifying P... IDMP = 2.14e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0094010615 -155.0385577220 26.0004613116 -14.9572582954 -155.0385577220 0.04 + 2 0.0029068541 -0.0017584656 26.0004711615 -14.9654252321 -155.0403161876 0.03 + 3 0.0022843910 -0.0001035529 26.0004748052 -14.9594416922 -155.0404197405 0.03 + 4 0.0005798055 -0.0000238352 26.0004771184 -14.9634640047 -155.0404435757 0.03 + 5 0.0000733852 -0.0000025368 26.0004772423 -14.9629694974 -155.0404461125 0.03 + 6 0.0000303074 -0.0000001604 26.0004775988 -14.9628828817 -155.0404462730 0.03 + 7 0.0000084362 +0.0000000092 26.0004775406 -14.9629248465 -155.0404462638 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0404462638 a.u. +CENTER OF MASS: {-0.097763, -0.594144, -0.108201} ANGS +DIPOLE MOMENT: {-0.493689, 1.655973, -0.847144} (|D| = 1.924482) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0036525292 -0.0133829365 0.0096835338 + 0.0030088803 0.0035554106 0.0151548203 + -0.0048826695 0.0152862884 -0.0066709507 + -0.0018773013 0.0007480244 -0.0065006802 + 0.0095236133 -0.0014019153 -0.0053551383 + -0.0016751966 0.0041616807 -0.0063903965 + 0.0023965289 0.0062874693 0.0110647192 + -0.0073587705 -0.0072883803 -0.0014287561 + -0.0027876077 -0.0079656438 -0.0095571498 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.171476e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0404462638 3.457e-03 N 1.375e-02 N 1.737e-02 N 4.960e-02 N 7.379e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -124.0552 (Reject) +-=# Decreasing trust radius 4.9588e-02 -> 2.4794e-02 +-=# Rejecting Step +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.4794e-02 +-=# Cartesian Step Size: 2.4853e-02, Expected Delta-E: 7.8824e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.15e-02 <<< + >>> Purifying P... IDMP = 6.70e-04 <<< + >>> Purifying P... IDMP = 7.39e-07 <<< + >>> Purifying P... IDMP = 5.00e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0050046463 -155.0427008064 26.0003922695 -14.9595340465 -155.0427008064 0.04 + 2 0.0014865434 -0.0004445878 26.0003977714 -14.9629884488 -155.0431453942 0.03 + 3 0.0011149540 -0.0000259644 26.0003994674 -14.9603054021 -155.0431713586 0.03 + 4 0.0002981145 -0.0000057132 26.0004006748 -14.9621448866 -155.0431770717 0.03 + 5 0.0000259664 -0.0000006701 26.0004009014 -14.9618784300 -155.0431777418 0.03 + 6 0.0000093636 -0.0000000121 26.0004009788 -14.9618531932 -155.0431777539 0.03 + 7 0.0000041090 +0.0000001494 26.0004009882 -14.9618705650 -155.0431776045 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0431776045 a.u. +CENTER OF MASS: {-0.094745, -0.597402, -0.108748} ANGS +DIPOLE MOMENT: {-0.510987, 1.657818, -0.859357} (|D| = 1.935966) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0027129092 -0.0037369065 -0.0001090767 + 0.0004251164 0.0001344477 0.0109717140 + -0.0017854384 0.0071660584 -0.0050394075 + -0.0016233783 -0.0010127079 -0.0007294925 + 0.0039679231 -0.0012044841 -0.0022831094 + -0.0005007549 0.0023891986 -0.0022266697 + 0.0014560730 0.0035371907 0.0050780291 + -0.0034063207 -0.0035963847 -0.0012185960 + -0.0012461321 -0.0036764104 -0.0044433927 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.143383e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0431776045 7.252e-04 N 6.118e-03 N 7.437e-03 N 2.485e-02 N 3.862e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 9.1998 (Good) +-=# Increasing trust radius 2.4794e-02 -> 3.5064e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6628e-01 4.1699e-01 3.6503e-01 ... 4.8433e-02 2.3007e-02 1.0485e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.5064e-02 +-=# Cartesian Step Size: 2.0276e-02, Expected Delta-E: -6.3914e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.58e-02 <<< + >>> Purifying P... IDMP = 3.93e-04 <<< + >>> Purifying P... IDMP = 2.78e-07 <<< + >>> Purifying P... IDMP = 1.60e-13 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0045633567 -155.0436154360 26.0003276455 -14.9595944449 -155.0436154360 0.04 + 2 0.0009649384 -0.0002471696 26.0003289641 -14.9619183617 -155.0438626056 0.03 + 3 0.0009233992 -0.0000132519 26.0003290907 -14.9598912544 -155.0438758575 0.03 + 4 0.0001943019 -0.0000037495 26.0003300641 -14.9612631938 -155.0438796071 0.03 + 5 0.0000345668 -0.0000003431 26.0003301927 -14.9610603484 -155.0438799502 0.03 + 6 0.0000037043 -0.0000000150 26.0003302869 -14.9610673741 -155.0438799652 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438799652 a.u. +CENTER OF MASS: {-0.092397, -0.598954, -0.111843} ANGS +DIPOLE MOMENT: {-0.517337, 1.653298, -0.870403} (|D| = 1.938720) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0016625156 0.0019343227 -0.0041691949 + -0.0007404144 -0.0011287754 0.0035169078 + 0.0000569182 0.0012667351 -0.0016744898 + -0.0010042132 -0.0015517578 0.0023306341 + 0.0000154280 -0.0008032024 -0.0003166358 + 0.0001671879 0.0005096024 0.0003254258 + 0.0003909563 0.0006399887 0.0007116694 + -0.0003591473 -0.0003786802 0.0000414449 + -0.0001892269 -0.0004882361 -0.0007657645 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.891695e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0438799652 -7.024e-04 N 7.163e-04 N 7.911e-04 N 2.028e-02 N 3.307e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0989 (Good) +-=# Increasing trust radius 3.5064e-02 -> 4.9588e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6091e-01 4.1666e-01 3.5328e-01 ... 4.9165e-02 2.3006e-02 9.8161e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.9588e-02 +-=# Cartesian Step Size: 9.6706e-03, Expected Delta-E: 2.9223e-08 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.24e-03 <<< + >>> Purifying P... IDMP = 1.49e-05 <<< + >>> Purifying P... IDMP = 3.61e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0018887780 -155.0438341219 26.0003312959 -14.9610357623 -155.0438341219 0.04 + 2 0.0005235520 -0.0000542311 26.0003311576 -14.9613996110 -155.0438883530 0.03 + 3 0.0001839748 -0.0000041017 26.0003307957 -14.9610484484 -155.0438924547 0.03 + 4 0.0000906961 -0.0000002229 26.0003309968 -14.9613794007 -155.0438926775 0.03 + 5 0.0000073482 -0.0000000547 26.0003308884 -14.9612632614 -155.0438927322 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438927322 a.u. +CENTER OF MASS: {-0.092386, -0.599454, -0.112756} ANGS +DIPOLE MOMENT: {-0.516266, 1.656417, -0.870164} (|D| = 1.940987) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009895506 0.0015773334 -0.0029634832 + -0.0006020691 -0.0009774317 0.0019534755 + 0.0003027279 0.0007282039 -0.0010255066 + -0.0005995873 -0.0010336596 0.0017552148 + -0.0001845893 -0.0003724634 -0.0000521261 + 0.0000559623 0.0001511923 0.0002106453 + 0.0001244385 0.0000729371 0.0001912510 + -0.0000577591 -0.0001633317 0.0000999927 + -0.0000286753 0.0000172222 -0.0001694633 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.145824e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0438927322 -1.277e-05 N 3.439e-04 N 4.033e-04 Y 9.671e-03 N 1.618e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -436.8779 (Reject) +-=# Decreasing trust radius 4.9588e-02 -> 4.8353e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6311e-01 4.2555e-01 3.5446e-01 ... 4.3439e-02 2.2960e-02 4.7142e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 4.8353e-03 +-=# Cartesian Step Size: 4.9831e-03, Expected Delta-E: 5.6820e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.66e-03 <<< + >>> Purifying P... IDMP = 4.15e-06 <<< + >>> Purifying P... IDMP = 3.00e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011768330 -155.0438681122 26.0003272010 -14.9611369234 -155.0438681122 0.04 + 2 0.0003325883 -0.0000178618 26.0003273326 -14.9612566416 -155.0438859740 0.03 + 3 0.0000875726 -0.0000013746 26.0003271115 -14.9611280704 -155.0438873486 0.03 + 4 0.0000489612 -0.0000000838 26.0003273029 -14.9612688750 -155.0438874324 0.03 + 5 0.0000060789 -0.0000000166 26.0003272384 -14.9612032602 -155.0438874490 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438874490 a.u. +CENTER OF MASS: {-0.092762, -0.599988, -0.113178} ANGS +DIPOLE MOMENT: {-0.515149, 1.659298, -0.868970} (|D| = 1.942616) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006306424 0.0012595132 -0.0022217577 + -0.0004705126 -0.0008788829 0.0018375786 + 0.0003100751 0.0004238401 -0.0011231571 + -0.0003708661 -0.0007578300 0.0013430109 + -0.0001468611 -0.0001402508 0.0000313897 + 0.0000172055 0.0000266329 0.0000840067 + -0.0000210095 0.0000199021 -0.0000116906 + 0.0000208094 -0.0000138077 0.0000116056 + 0.0000305122 0.0000608912 0.0000490084 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.942826e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0438874490 5.283e-06 N 1.367e-04 Y 1.989e-04 Y 4.983e-03 N 8.758e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9298 (Good) +-=# Increasing trust radius 4.8353e-03 -> 6.8381e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7238e-01 4.2375e-01 3.7742e-01 ... 3.1782e-02 2.2508e-02 3.1453e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 6.8381e-03 +-=# Cartesian Step Size: 3.8127e-03, Expected Delta-E: 4.2902e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.40e-03 <<< + >>> Purifying P... IDMP = 3.00e-06 <<< + >>> Purifying P... IDMP = 1.71e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013209277 -155.0438630367 26.0003154798 -14.9611782303 -155.0438630367 0.04 + 2 0.0003140294 -0.0000187707 26.0003157060 -14.9612641732 -155.0438818074 0.03 + 3 0.0000731355 -0.0000014502 26.0003156509 -14.9611397819 -155.0438832576 0.03 + 4 0.0000569974 -0.0000000345 26.0003157190 -14.9612858432 -155.0438832921 0.03 + 5 0.0000047497 -0.0000000044 26.0003156429 -14.9612147863 -155.0438832966 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438832966 a.u. +CENTER OF MASS: {-0.093607, -0.600443, -0.113305} ANGS +DIPOLE MOMENT: {-0.511902, 1.660268, -0.870415} (|D| = 1.943233) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003470507 0.0008137943 -0.0015131778 + -0.0002737229 -0.0006398559 0.0015392115 + 0.0002465621 0.0003661982 -0.0009730450 + -0.0002662529 -0.0005573655 0.0009490671 + -0.0000192725 0.0000183921 0.0000333194 + 0.0000108506 -0.0000294685 -0.0000584495 + -0.0000934405 -0.0000671376 -0.0000587078 + 0.0000195881 0.0000297031 0.0000247437 + 0.0000286403 0.0000657442 0.0000570410 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.208413e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0438832966 4.152e-06 N 9.667e-05 Y 1.082e-04 Y 3.813e-03 N 6.667e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9679 (Good) +-=# Increasing trust radius 6.8381e-03 -> 9.6706e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7242e-01 4.2374e-01 3.7996e-01 ... 2.4660e-02 1.4942e-02 2.9524e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 9.6706e-03 +-=# Cartesian Step Size: 2.0171e-03, Expected Delta-E: 2.7782e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.28e-03 <<< + >>> Purifying P... IDMP = 2.33e-06 <<< + >>> Purifying P... IDMP = 1.01e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011262108 -155.0438651814 26.0002979580 -14.9611443012 -155.0438651814 0.04 + 2 0.0003000943 -0.0000155893 26.0002984011 -14.9611917674 -155.0438807707 0.03 + 3 0.0000617725 -0.0000011498 26.0002983051 -14.9611025999 -155.0438819205 0.03 + 4 0.0000507802 -0.0000000728 26.0002985249 -14.9612172978 -155.0438819933 0.03 + 5 0.0000033775 -0.0000000305 26.0002985633 -14.9611552616 -155.0438820238 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438820238 a.u. +CENTER OF MASS: {-0.094537, -0.600924, -0.113203} ANGS +DIPOLE MOMENT: {-0.508507, 1.660175, -0.873267} (|D| = 1.943542) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002049731 0.0006216325 -0.0012080537 + -0.0001972103 -0.0005204224 0.0013739688 + 0.0002222985 0.0003083215 -0.0009117455 + -0.0001979294 -0.0004586039 0.0007855539 + 0.0000363416 0.0000929100 0.0000323364 + 0.0000019448 -0.0000397526 -0.0001024840 + -0.0001175445 -0.0000991270 -0.0000539676 + 0.0000213965 0.0000440274 0.0000321713 + 0.0000257379 0.0000510242 0.0000522208 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.552160e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0438820238 1.273e-06 N 1.407e-04 Y 1.650e-04 Y 2.017e-03 N 3.524e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.4581 (Okay) +-=# Keeping trust radius at 9.6706e-03 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6977e-01 4.2541e-01 3.8025e-01 ... 2.4205e-02 4.3011e-03 1.9987e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 9.6706e-03 +-=# Cartesian Step Size: 3.4562e-03, Expected Delta-E: -3.2384e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.73e-03 <<< + >>> Purifying P... IDMP = 4.42e-05 <<< + >>> Purifying P... IDMP = 3.53e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038497385 -155.0436334101 26.0002097252 -14.9609664463 -155.0436334101 0.04 + 2 0.0010953305 -0.0002351686 26.0002117637 -14.9610554697 -155.0438685787 0.03 + 3 0.0001999202 -0.0000179169 26.0002122805 -14.9608435880 -155.0438864956 0.03 + 4 0.0001633491 -0.0000004194 26.0002126314 -14.9611614905 -155.0438869150 0.03 + 5 0.0000170853 -0.0000000871 26.0002124519 -14.9609600090 -155.0438870021 0.03 + 6 0.0000044227 +0.0000001721 26.0002125068 -14.9609809153 -155.0438868300 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438868300 a.u. +CENTER OF MASS: {-0.098331, -0.602762, -0.111885} ANGS +DIPOLE MOMENT: {-0.495440, 1.657121, -0.888032} (|D| = 1.944251) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000422720 0.0001945527 -0.0006933476 + -0.0000346874 -0.0002212171 0.0010725451 + 0.0001114733 0.0002215625 -0.0007699384 + -0.0000883842 -0.0002889783 0.0004919587 + 0.0001941020 0.0002273124 0.0000138297 + 0.0000034025 -0.0000211446 -0.0001579122 + -0.0001315517 -0.0001398275 0.0000084359 + -0.0000123461 0.0000288179 0.0000437922 + 0.0000002624 -0.0000010723 -0.0000093619 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.547441e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0438868300 -4.806e-06 N 2.476e-04 Y 3.022e-04 Y 3.456e-03 N 6.773e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4841 (Good) +-=# Increasing trust radius 9.6706e-03 -> 1.3676e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6930e-01 4.2686e-01 3.7731e-01 ... 2.4189e-02 2.7055e-03 2.0170e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.3676e-02 +-=# Cartesian Step Size: 1.7757e-03, Expected Delta-E: -1.7611e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.08e-03 <<< + >>> Purifying P... IDMP = 2.28e-05 <<< + >>> Purifying P... IDMP = 9.98e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026479554 -155.0437650028 26.0001425870 -14.9608269297 -155.0437650028 0.04 + 2 0.0007371535 -0.0001169456 26.0001442645 -14.9608811214 -155.0438819484 0.03 + 3 0.0001279010 -0.0000088827 26.0001446167 -14.9607576207 -155.0438908311 0.03 + 4 0.0000984094 -0.0000001989 26.0001447885 -14.9609437983 -155.0438910299 0.03 + 5 0.0000138062 -0.0000000422 26.0001447555 -14.9608194608 -155.0438910721 0.03 + 6 0.0000039040 +0.0000000025 26.0001447419 -14.9608349833 -155.0438910696 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438910696 a.u. +CENTER OF MASS: {-0.100720, -0.603922, -0.110593} ANGS +DIPOLE MOMENT: {-0.487666, 1.653011, -0.900100} (|D| = 1.944336) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000595520 0.0001989552 -0.0007207564 + -0.0000165004 -0.0001670769 0.0010012392 + 0.0000744861 0.0001212538 -0.0007133700 + -0.0000674911 -0.0002607317 0.0005133908 + 0.0001829933 0.0002294304 0.0000135394 + 0.0000004346 -0.0000027852 -0.0001105219 + -0.0001076340 -0.0001390312 -0.0000044482 + -0.0000050081 0.0000216850 0.0000351362 + -0.0000017270 -0.0000016945 -0.0000142096 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0438910696 -4.240e-06 N 2.225e-04 Y 2.719e-04 Y 1.776e-03 N 4.261e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.4073 (Good) +-=# Increasing trust radius 1.3676e-02 -> 1.9341e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6911e-01 4.2529e-01 3.7481e-01 ... 2.4164e-02 2.8459e-03 1.8057e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.9341e-02 +-=# Cartesian Step Size: 1.6990e-03, Expected Delta-E: -2.1095e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.53e-03 <<< + >>> Purifying P... IDMP = 9.48e-06 <<< + >>> Purifying P... IDMP = 1.92e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017944098 -155.0438390180 26.0001039123 -14.9608027820 -155.0438390180 0.04 + 2 0.0004734174 -0.0000506361 26.0001049639 -14.9608180557 -155.0438896541 0.03 + 3 0.0000664470 -0.0000038164 26.0001053343 -14.9607803524 -155.0438934706 0.03 + 4 0.0000347875 -0.0000000988 26.0001053947 -14.9608183334 -155.0438935694 0.03 + 5 0.0000069718 -0.0000000244 26.0001054672 -14.9607966057 -155.0438935938 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438935938 a.u. +CENTER OF MASS: {-0.101739, -0.604386, -0.109308} ANGS +DIPOLE MOMENT: {-0.485168, 1.647649, -0.909667} (|D| = 1.943613) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001562649 0.0004816546 -0.0011628292 + -0.0001189167 -0.0003057288 0.0011098386 + 0.0000688790 0.0001331756 -0.0007158945 + -0.0001420200 -0.0003453304 0.0007709895 + 0.0000574578 0.0000840550 0.0000216722 + 0.0000113541 0.0000184566 -0.0000139791 + -0.0000520213 -0.0000823809 -0.0000236433 + 0.0000152804 0.0000006724 0.0000170391 + 0.0000037183 0.0000154326 -0.0000031942 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0438935938 -2.524e-06 N 8.650e-05 Y 1.021e-04 Y 1.699e-03 N 2.450e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1966 (Good) +-=# Increasing trust radius 1.9341e-02 -> 2.7352e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6896e-01 4.2331e-01 3.7117e-01 ... 2.4067e-02 3.8091e-03 1.6766e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.7352e-02 +-=# Cartesian Step Size: 9.8407e-04, Expected Delta-E: -4.4041e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.20e-04 <<< + >>> Purifying P... IDMP = 4.95e-07 <<< + >>> Purifying P... IDMP = 5.42e-13 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005578206 -155.0438906173 26.0001105816 -14.9608612526 -155.0438906173 0.04 + 2 0.0001305609 -0.0000036687 26.0001105230 -14.9608254881 -155.0438942859 0.03 + 3 0.0000734414 -0.0000002631 26.0001106706 -14.9608891166 -155.0438945490 0.03 + 4 0.0000197712 -0.0000000321 26.0001106541 -14.9608229989 -155.0438945811 0.03 + 5 0.0000041484 +0.0000001456 26.0001106666 -14.9608520971 -155.0438944355 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438944355 a.u. +CENTER OF MASS: {-0.101177, -0.604129, -0.108776} ANGS +DIPOLE MOMENT: {-0.488139, 1.644827, -0.912003} (|D| = 1.943061) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003276473 0.0006717146 -0.0014433341 + -0.0002032375 -0.0004438223 0.0012214590 + 0.0000892198 0.0002361847 -0.0007355494 + -0.0002125329 -0.0004252566 0.0009220600 + -0.0000128849 -0.0000236607 0.0000212692 + 0.0000142936 0.0000293399 0.0000253377 + -0.0000172102 -0.0000318279 -0.0000144164 + 0.0000101517 -0.0000278104 0.0000108708 + 0.0000045538 0.0000151401 -0.0000077037 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0438944355 -8.417e-07 Y 3.734e-05 Y 5.247e-05 Y 9.841e-04 Y 1.924e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.9112 (Good) +-=# Increasing trust radius 2.7352e-02 -> 3.8682e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6882e-01 4.2539e-01 3.6987e-01 ... 1.7659e-02 4.1010e-03 1.8501e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 16 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.8682e-02 +-=# Cartesian Step Size: 2.8880e-04, Expected Delta-E: -1.0466e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.77e-04 <<< + >>> Purifying P... IDMP = 4.17e-07 <<< + >>> Purifying P... IDMP = 3.43e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005421946 -155.0438912871 26.0001159582 -14.9608782772 -155.0438912871 0.04 + 2 0.0001334858 -0.0000033989 26.0001159606 -14.9608309632 -155.0438946859 0.03 + 3 0.0000680495 -0.0000002389 26.0001160441 -14.9609090115 -155.0438949249 0.03 + 4 0.0000193607 -0.0000000261 26.0001160428 -14.9608354913 -155.0438949510 0.03 + 5 0.0000020939 -0.0000002332 26.0001160992 -14.9608626187 -155.0438951842 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438951842 a.u. +CENTER OF MASS: {-0.100627, -0.603931, -0.108285} ANGS +DIPOLE MOMENT: {-0.491284, 1.642593, -0.914117} (|D| = 1.942957) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003824642 0.0007167406 -0.0015102046 + -0.0002313451 -0.0004893469 0.0012688896 + 0.0000923617 0.0002793673 -0.0007450314 + -0.0002412308 -0.0004588079 0.0009498819 + -0.0000196236 -0.0000551091 0.0000121276 + 0.0000150314 0.0000293077 0.0000302620 + 0.0000029635 0.0000008497 0.0000067175 + -0.0000004262 -0.0000290272 0.0000045267 + -0.0000001911 0.0000060293 -0.0000171664 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 16 -155.0438951842 -7.487e-07 Y 4.950e-05 Y 7.161e-05 Y 2.888e-04 Y 5.228e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0438951842 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 39/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 6.283185 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.245e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398370e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0438951842 - - 4.950e-05 Y 7.161e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7191e-02, Expected Delta-E: 2.7631e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.72e-03 <<< + >>> Purifying P... IDMP = 5.55e-05 <<< + >>> Purifying P... IDMP = 6.22e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0036295005 -155.0435068867 26.0002183486 -14.9611573187 -155.0435068867 0.04 + 2 0.0011189010 -0.0002069065 26.0002176847 -14.9607507493 -155.0437137932 0.03 + 3 0.0001861412 -0.0000156499 26.0002176197 -14.9612402964 -155.0437294431 0.03 + 4 0.0001944867 -0.0000004955 26.0002172847 -14.9606848080 -155.0437299386 0.03 + 5 0.0000276623 -0.0000001628 26.0002173552 -14.9609592640 -155.0437301014 0.03 + 6 0.0000110573 +0.0000000953 26.0002173433 -14.9609517821 -155.0437300061 0.03 + 7 0.0000023921 +0.0000002092 26.0002173990 -14.9609480227 -155.0437297969 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0437297969 a.u. +CENTER OF MASS: {-0.100657, -0.604003, -0.110466} ANGS +DIPOLE MOMENT: {-0.488766, 1.654325, -0.891655} (|D| = 1.941837) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008648934 0.0016977225 -0.0040857823 + -0.0007949664 -0.0017621612 0.0052107489 + 0.0002575946 0.0008926252 -0.0022976949 + -0.0003442009 -0.0008100733 0.0018437301 + -0.0001486692 -0.0008674664 -0.0002023205 + 0.0001474702 0.0006553925 0.0004352974 + 0.0005408785 0.0010769001 0.0001337346 + -0.0004881069 -0.0007711663 -0.0009011012 + -0.0000348909 -0.0001117723 -0.0001366091 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.486510e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0437297969 1.646e-04 N 9.995e-04 N 1.828e-03 N 1.704e-02 N 2.918e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.5959 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5570e-01 4.1603e-01 3.4945e-01 ... 4.9892e-02 2.3005e-02 4.1891e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.4522e-02, Expected Delta-E: 8.6535e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.81e-03 <<< + >>> Purifying P... IDMP = 1.07e-05 <<< + >>> Purifying P... IDMP = 1.79e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0030864412 -155.0435515766 26.0002734729 -14.9609656282 -155.0435515766 0.04 + 2 0.0009812539 -0.0001255836 26.0002722875 -14.9609765232 -155.0436771602 0.03 + 3 0.0001447602 -0.0000103080 26.0002719747 -14.9609314841 -155.0436874682 0.03 + 4 0.0000903512 -0.0000003398 26.0002720603 -14.9610354273 -155.0436878080 0.03 + 5 0.0000211974 -0.0000000384 26.0002718831 -14.9609421069 -155.0436878464 0.03 + 6 0.0000050342 +0.0000001666 26.0002719235 -14.9609756624 -155.0436876798 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0436876798 a.u. +CENTER OF MASS: {-0.100395, -0.603881, -0.112649} ANGS +DIPOLE MOMENT: {-0.486765, 1.657350, -0.882516} (|D| = 1.939738) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009163019 0.0020018584 -0.0047677223 + -0.0009669754 -0.0019363837 0.0051353371 + 0.0003454255 0.0006103493 -0.0021122649 + -0.0003773328 -0.0008355152 0.0020562161 + -0.0004471681 -0.0010264883 -0.0000483003 + 0.0003173835 0.0006796530 0.0007653679 + 0.0005423056 0.0010947561 -0.0001162264 + -0.0003718182 -0.0006693651 -0.0009501886 + 0.0000418784 0.0000811389 0.0000377813 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.150105e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0436876798 4.212e-05 N 1.087e-03 N 1.792e-03 N 1.452e-02 N 2.362e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.4867 (Okay) +-=# Keeping trust radius at 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5349e-01 4.1585e-01 3.4639e-01 ... 4.7318e-02 2.2987e-02 -2.7747e-03 +-=# Hessian smallest eigenvalue is -2.77474e-03, adding 2.87474e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 2.1911e-02, Expected Delta-E: -8.5758e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.04e-03 <<< + >>> Purifying P... IDMP = 6.01e-05 <<< + >>> Purifying P... IDMP = 7.21e-09 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0050484287 -155.0434809573 26.0003048702 -14.9609029375 -155.0434809573 0.04 + 2 0.0014413596 -0.0003038415 26.0003031952 -14.9610212974 -155.0437847988 0.03 + 3 0.0002455540 -0.0000243129 26.0003023231 -14.9606971772 -155.0438091117 0.03 + 4 0.0002241773 -0.0000007574 26.0003025013 -14.9611553707 -155.0438098691 0.03 + 5 0.0000254506 -0.0000002545 26.0003023245 -14.9608837521 -155.0438101236 0.03 + 6 0.0000063752 +0.0000002007 26.0003023337 -14.9609154289 -155.0438099229 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438099229 a.u. +CENTER OF MASS: {-0.099985, -0.602570, -0.115203} ANGS +DIPOLE MOMENT: {-0.484691, 1.648490, -0.887230} (|D| = 1.933811) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003627374 0.0003761137 -0.0016803038 + -0.0001448100 -0.0001896088 0.0005148753 + -0.0000972030 0.0001178197 -0.0000565325 + -0.0002417823 -0.0003004461 0.0005246270 + -0.0003021626 -0.0002714644 0.0002991808 + 0.0003271491 0.0000757979 0.0005472931 + 0.0000521034 0.0001992039 0.0000022777 + 0.0000307541 0.0000691596 -0.0000101830 + 0.0000132180 -0.0000765760 -0.0001412319 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.128610e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0438099229 -1.222e-04 N 5.047e-04 N 1.135e-03 N 2.191e-02 N 3.339e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4254 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5371e-01 4.1582e-01 3.4762e-01 ... 4.0225e-02 2.2987e-02 -2.5483e-03 +-=# Hessian smallest eigenvalue is -2.54835e-03, adding 2.64835e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 9.9488e-03, Expected Delta-E: -1.6124e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.71e-03 <<< + >>> Purifying P... IDMP = 1.13e-05 <<< + >>> Purifying P... IDMP = 2.15e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0025405310 -155.0437600235 26.0003128476 -14.9609951005 -155.0437600235 0.04 + 2 0.0007862332 -0.0000677888 26.0003129182 -14.9610286962 -155.0438278123 0.03 + 3 0.0001242948 -0.0000055272 26.0003129568 -14.9609708582 -155.0438333395 0.03 + 4 0.0000663216 -0.0000001440 26.0003129671 -14.9610751578 -155.0438334835 0.03 + 5 0.0000089650 -0.0000000489 26.0003129814 -14.9609993548 -155.0438335324 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438335324 a.u. +CENTER OF MASS: {-0.099962, -0.602297, -0.115549} ANGS +DIPOLE MOMENT: {-0.485340, 1.648570, -0.886558} (|D| = 1.933733) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000615398 -0.0003008764 0.0000651019 + 0.0001035869 0.0001437915 -0.0003598493 + -0.0000620352 0.0001715823 0.0002802754 + -0.0000049396 0.0000758225 -0.0002769088 + 0.0000035834 -0.0000484661 0.0000817909 + 0.0000529878 0.0001206658 0.0001754833 + 0.0000317332 0.0000065534 0.0001536114 + -0.0000616110 -0.0001055208 0.0000369122 + -0.0000017635 -0.0000635459 -0.0001564128 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.899140e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0438335324 -2.361e-05 N 1.882e-04 Y 2.975e-04 Y 9.949e-03 N 1.615e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4642 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5278e-01 4.1914e-01 3.4764e-01 ... 3.0630e-02 2.2988e-02 -1.8249e-03 +-=# Hessian smallest eigenvalue is -1.82491e-03, adding 1.92491e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 5.5053e-03, Expected Delta-E: -9.0721e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.22e-03 <<< + >>> Purifying P... IDMP = 2.29e-06 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016585926 -155.0438176241 26.0003150117 -14.9609763014 -155.0438176241 0.04 + 2 0.0005017333 -0.0000252468 26.0003153653 -14.9611021942 -155.0438428708 0.03 + 3 0.0000870803 -0.0000020243 26.0003154577 -14.9609707332 -155.0438448952 0.03 + 4 0.0000671344 -0.0000000668 26.0003155704 -14.9611365070 -155.0438449619 0.03 + 5 0.0000025578 +0.0000000051 26.0003154389 -14.9610519923 -155.0438449569 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438449569 a.u. +CENTER OF MASS: {-0.099962, -0.602380, -0.115340} ANGS +DIPOLE MOMENT: {-0.486358, 1.648967, -0.887074} (|D| = 1.934564) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002269490 -0.0004139293 0.0008912343 + 0.0001330870 0.0002026547 -0.0007812275 + -0.0000166329 -0.0000893404 0.0004189778 + 0.0001155189 0.0002295506 -0.0006068127 + 0.0000306532 0.0000318879 0.0000086564 + -0.0000117854 0.0000885349 0.0000261466 + -0.0000497203 -0.0000946555 -0.0000073415 + -0.0000111025 -0.0000372235 0.0000352015 + 0.0000369306 0.0000825192 0.0000151613 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.152458e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0438449569 -1.142e-05 N 8.622e-05 Y 9.486e-05 Y 5.505e-03 N 8.818e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2593 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7785e-01 4.2154e-01 3.8437e-01 ... 2.2993e-02 1.4977e-02 -5.9255e-04 +-=# Hessian smallest eigenvalue is -5.92551e-04, adding 6.92551e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 3.6527e-03, Expected Delta-E: -7.1589e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.17e-03 <<< + >>> Purifying P... IDMP = 2.01e-06 <<< + >>> Purifying P... IDMP = 8.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015518236 -155.0438230561 26.0003164843 -14.9610010081 -155.0438230561 0.04 + 2 0.0004631364 -0.0000284938 26.0003172019 -14.9610125839 -155.0438515499 0.03 + 3 0.0000674754 -0.0000021790 26.0003173833 -14.9610180742 -155.0438537289 0.03 + 4 0.0000247787 -0.0000000402 26.0003173600 -14.9610008461 -155.0438537691 0.03 + 5 0.0000063215 -0.0000000440 26.0003173226 -14.9610214879 -155.0438538131 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438538131 a.u. +CENTER OF MASS: {-0.100067, -0.602461, -0.114144} ANGS +DIPOLE MOMENT: {-0.488021, 1.647111, -0.891485} (|D| = 1.935429) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002613594 -0.0004505625 0.0015786768 + 0.0001784298 0.0003115072 -0.0009493990 + -0.0000562011 -0.0002759211 0.0004607812 + 0.0001793142 0.0003178169 -0.0008925881 + 0.0000468930 0.0000419710 -0.0000375096 + -0.0000381238 0.0000091049 -0.0001466429 + -0.0001025623 -0.0000955247 -0.0000980699 + 0.0000223772 0.0000329480 0.0000211165 + 0.0000312291 0.0001086649 0.0000636311 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.990924e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0438538131 -8.856e-06 N 1.706e-04 Y 3.445e-04 Y 3.653e-03 N 6.459e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2371 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8662e-01 4.3285e-01 4.1410e-01 ... 2.3068e-02 5.3866e-03 -4.5331e-04 +-=# Hessian smallest eigenvalue is -4.53311e-04, adding 5.53311e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.4827e-03, Expected Delta-E: -6.4079e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.25e-03 <<< + >>> Purifying P... IDMP = 8.96e-06 <<< + >>> Purifying P... IDMP = 2.05e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022367980 -155.0437684697 26.0003032575 -14.9609420763 -155.0437684697 0.04 + 2 0.0006159489 -0.0000862597 26.0003042249 -14.9608638014 -155.0438547294 0.03 + 3 0.0001999164 -0.0000063715 26.0003046623 -14.9610285293 -155.0438611009 0.03 + 4 0.0001035249 -0.0000001564 26.0003045472 -14.9608069188 -155.0438612573 0.03 + 5 0.0000109910 -0.0000000912 26.0003047070 -14.9609386832 -155.0438613485 0.03 + 6 0.0000049028 -0.0000000340 26.0003046288 -14.9609156083 -155.0438613825 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438613825 a.u. +CENTER OF MASS: {-0.100141, -0.602679, -0.111203} ANGS +DIPOLE MOMENT: {-0.491448, 1.640589, -0.904338} (|D| = 1.936719) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002561480 -0.0003256237 0.0020892397 + 0.0001622730 0.0004319887 -0.0011755840 + -0.0000306986 -0.0004886628 0.0005907752 + 0.0001954889 0.0003719537 -0.0010992375 + 0.0000156404 0.0000139934 -0.0000693052 + -0.0000601419 -0.0000985384 -0.0002704875 + -0.0001210375 -0.0001442398 -0.0001996062 + 0.0000726356 0.0000706745 0.0000175528 + 0.0000219860 0.0001684568 0.0001166497 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.237598e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0438613825 -7.569e-06 N 2.758e-04 Y 5.331e-04 N 2.483e-03 N 4.604e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1813 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8564e-01 4.4294e-01 4.1152e-01 ... 2.3115e-02 3.1185e-03 -3.7279e-04 +-=# Hessian smallest eigenvalue is -3.72791e-04, adding 4.72791e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2433e-03, Expected Delta-E: -5.5212e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.87e-03 <<< + >>> Purifying P... IDMP = 1.46e-05 <<< + >>> Purifying P... IDMP = 5.30e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0029861333 -155.0437260101 26.0002729817 -14.9608893745 -155.0437260101 0.04 + 2 0.0007479930 -0.0001326751 26.0002741001 -14.9607426008 -155.0438586852 0.03 + 3 0.0002994645 -0.0000096333 26.0002746349 -14.9609997807 -155.0438683185 0.03 + 4 0.0001284431 -0.0000002771 26.0002744126 -14.9606844450 -155.0438685957 0.03 + 5 0.0000148553 -0.0000001473 26.0002746469 -14.9608549303 -155.0438687430 0.03 + 6 0.0000061271 +0.0000000602 26.0002746577 -14.9608237057 -155.0438686829 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438686829 a.u. +CENTER OF MASS: {-0.100151, -0.602915, -0.107452} ANGS +DIPOLE MOMENT: {-0.495246, 1.630341, -0.922077} (|D| = 1.937397) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001951791 -0.0003045631 0.0022683788 + 0.0001656862 0.0005473674 -0.0013252780 + -0.0000631129 -0.0005817738 0.0006616931 + 0.0001819299 0.0003883665 -0.0012010580 + 0.0000191681 -0.0000012205 -0.0000828338 + -0.0000660031 -0.0001519626 -0.0002925771 + -0.0001139592 -0.0001127742 -0.0001623964 + 0.0000671672 0.0000891123 0.0000252313 + 0.0000043050 0.0001274505 0.0001088394 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.569660e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0438686829 -7.300e-06 N 2.904e-04 Y 5.474e-04 N 1.243e-03 N 2.185e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3222 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6991e-01 4.2752e-01 3.7931e-01 ... 2.3138e-02 2.9146e-03 -3.0783e-04 +-=# Hessian smallest eigenvalue is -3.07828e-04, adding 4.07828e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.8082e-04, Expected Delta-E: -3.8686e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.17e-03 <<< + >>> Purifying P... IDMP = 8.05e-06 <<< + >>> Purifying P... IDMP = 1.52e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0023557282 -155.0437956114 26.0002418694 -14.9608700817 -155.0437956114 0.04 + 2 0.0005752239 -0.0000717504 26.0002424781 -14.9607438447 -155.0438673618 0.03 + 3 0.0002513232 -0.0000051693 26.0002429276 -14.9609555058 -155.0438725311 0.03 + 4 0.0000919514 -0.0000001589 26.0002427358 -14.9607094428 -155.0438726900 0.03 + 5 0.0000133548 -0.0000000738 26.0002428437 -14.9608353170 -155.0438727637 0.03 + 6 0.0000049989 -0.0000001729 26.0002429210 -14.9608095530 -155.0438729366 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438729366 a.u. +CENTER OF MASS: {-0.100045, -0.603020, -0.104747} ANGS +DIPOLE MOMENT: {-0.497657, 1.621064, -0.935966} (|D| = 1.936890) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001889341 -0.0003790119 0.0019775485 + 0.0001655540 0.0005252445 -0.0013665232 + -0.0000692819 -0.0004649191 0.0007375389 + 0.0001493309 0.0003668167 -0.0011193189 + 0.0000165002 0.0000153661 -0.0000597723 + -0.0000478794 -0.0001043818 -0.0001799409 + -0.0000682492 -0.0000811179 -0.0000874019 + 0.0000452974 0.0000467282 0.0000277477 + -0.0000023417 0.0000752774 0.0000701194 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.562264e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0438729366 -4.254e-06 N 1.748e-04 Y 3.211e-04 Y 5.808e-04 Y 9.885e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0996 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6374e-01 4.2137e-01 3.5559e-01 ... 2.3025e-02 3.8363e-03 -2.5534e-04 +-=# Hessian smallest eigenvalue is -2.55340e-04, adding 3.55340e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.7095e-04, Expected Delta-E: -2.0645e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.27e-04 <<< + >>> Purifying P... IDMP = 9.69e-07 <<< + >>> Purifying P... IDMP = 1.96e-12 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008761298 -155.0438669376 26.0002320900 -14.9608775122 -155.0438669376 0.04 + 2 0.0002025762 -0.0000082392 26.0002320468 -14.9608176411 -155.0438751768 0.03 + 3 0.0001020778 -0.0000005835 26.0002321898 -14.9609021759 -155.0438757603 0.03 + 4 0.0000299117 -0.0000000035 26.0002320941 -14.9608102333 -155.0438757638 0.03 + 5 0.0000056250 -0.0000001368 26.0002321446 -14.9608530884 -155.0438759006 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438759006 a.u. +CENTER OF MASS: {-0.099914, -0.602985, -0.103987} ANGS +DIPOLE MOMENT: {-0.498314, 1.616824, -0.940800} (|D| = 1.935857) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001964466 -0.0004792341 0.0015531967 + 0.0001658190 0.0004206059 -0.0012676879 + -0.0000882319 -0.0002689551 0.0007308439 + 0.0001354255 0.0003239791 -0.0009744686 + 0.0000197731 0.0000333504 -0.0000246558 + -0.0000164205 -0.0000170522 -0.0000476831 + -0.0000273649 -0.0000255677 -0.0000089720 + 0.0000131003 0.0000068570 0.0000169648 + -0.0000056574 0.0000060137 0.0000224614 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0438759006 -2.964e-06 N 4.274e-05 Y 7.976e-05 Y 8.710e-04 Y 1.752e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.4357 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6251e-01 4.2249e-01 3.5299e-01 ... 2.2512e-02 5.1036e-03 -2.4533e-04 +-=# Hessian smallest eigenvalue is -2.45333e-04, adding 3.45333e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.4486e-04, Expected Delta-E: -8.3744e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.18e-04 <<< + >>> Purifying P... IDMP = 1.45e-07 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0001806512 -155.0438760947 26.0002368749 -14.9608658777 -155.0438760947 0.04 + 2 0.0000555053 -0.0000006871 26.0002367982 -14.9608467707 -155.0438767817 0.03 + 3 0.0000093923 -0.0000000267 26.0002367023 -14.9608629045 -155.0438768085 0.03 + 4 0.0000056840 +0.0000000299 26.0002367147 -14.9608464081 -155.0438767786 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0438767786 a.u. +CENTER OF MASS: {-0.099822, -0.602913, -0.104318} ANGS +DIPOLE MOMENT: {-0.498184, 1.616977, -0.939627} (|D| = 1.935382) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002049782 -0.0004766862 0.0013697038 + 0.0001618780 0.0003686748 -0.0011998589 + -0.0000897352 -0.0002067286 0.0007120976 + 0.0001270800 0.0002993485 -0.0009042327 + 0.0000107501 0.0000253598 -0.0000068633 + 0.0000008373 0.0000125112 0.0000021087 + -0.0000068795 -0.0000099254 0.0000139490 + 0.0000058221 -0.0000046227 0.0000072204 + -0.0000047692 -0.0000079320 0.0000058746 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0438767786 -8.780e-07 Y 2.105e-05 Y 3.441e-05 Y 3.449e-04 Y 6.934e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0438767786 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 40/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 6.422812 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.248e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.402054e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0438767786 - - 2.105e-05 Y 3.441e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7068e-02, Expected Delta-E: 6.3683e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.17e-03 <<< + >>> Purifying P... IDMP = 5.63e-05 <<< + >>> Purifying P... IDMP = 6.51e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0039781029 -155.0436987615 26.0002614878 -14.9610367987 -155.0436987615 0.04 + 2 0.0012115463 -0.0002069938 26.0002622758 -14.9607902473 -155.0439057553 0.03 + 3 0.0001990208 -0.0000155998 26.0002628570 -14.9610901489 -155.0439213551 0.03 + 4 0.0001421180 -0.0000005197 26.0002628520 -14.9607065706 -155.0439218749 0.03 + 5 0.0000210080 -0.0000000856 26.0002629175 -14.9609343264 -155.0439219605 0.03 + 6 0.0000109028 +0.0000001370 26.0002629624 -14.9609080889 -155.0439218235 0.03 + 7 0.0000025163 +0.0000001993 26.0002629548 -14.9609084005 -155.0439216242 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439216242 a.u. +CENTER OF MASS: {-0.100062, -0.603231, -0.106888} ANGS +DIPOLE MOMENT: {-0.493090, 1.630964, -0.914527} (|D| = 1.933790) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002308164 0.0004295050 -0.0014469041 + -0.0002318558 -0.0008970122 0.0027912896 + 0.0000680005 0.0003735571 -0.0008550670 + -0.0001138118 0.0000435200 0.0001447959 + -0.0001296145 -0.0008400688 -0.0001487491 + 0.0000891257 0.0007461502 0.0004040940 + 0.0005684210 0.0010713414 0.0001021488 + -0.0004648100 -0.0007921410 -0.0008602699 + -0.0000162741 -0.0001348460 -0.0001313382 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.510369e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0439216242 -4.572e-05 N 9.771e-04 N 1.746e-03 N 1.692e-02 N 2.931e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -0.7180 (Poor) +-=# Decreasing trust radius 1.0000e-01 -> 5.0000e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5550e-01 4.1534e-01 3.4966e-01 ... 4.9944e-02 2.3000e-02 4.6965e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.0000e-02 +-=# Cartesian Step Size: 1.4505e-02, Expected Delta-E: -3.5894e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.97e-03 <<< + >>> Purifying P... IDMP = 1.17e-05 <<< + >>> Purifying P... IDMP = 2.12e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0031756727 -155.0438639391 26.0002240048 -14.9610226934 -155.0438639391 0.04 + 2 0.0009718183 -0.0001244737 26.0002247833 -14.9611186782 -155.0439884128 0.03 + 3 0.0001652904 -0.0000101346 26.0002254010 -14.9609585851 -155.0439985473 0.03 + 4 0.0001204625 -0.0000002813 26.0002256352 -14.9611975193 -155.0439988286 0.03 + 5 0.0000124846 -0.0000000999 26.0002256632 -14.9610448590 -155.0439989286 0.03 + 6 0.0000045229 -0.0000000198 26.0002256812 -14.9610645502 -155.0439989483 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439989483 a.u. +CENTER OF MASS: {-0.100077, -0.603011, -0.109135} ANGS +DIPOLE MOMENT: {-0.488757, 1.635479, -0.902753} (|D| = 1.930968) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003645321 0.0007804385 -0.0023335109 + -0.0004160799 -0.0010710689 0.0027120622 + 0.0000728053 0.0001091309 -0.0006464981 + -0.0001786729 -0.0000629105 0.0005146140 + -0.0004427531 -0.0010357428 0.0000866958 + 0.0003269282 0.0007908321 0.0007181945 + 0.0005628399 0.0010715653 -0.0001670552 + -0.0003535835 -0.0006649227 -0.0009074659 + 0.0000639822 0.0000826796 0.0000229671 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.166534e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0439989483 -7.732e-05 N 1.051e-03 N 1.597e-03 N 1.451e-02 N 2.351e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.1542 (Good) +-=# Increasing trust radius 5.0000e-02 -> 7.0711e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5242e-01 4.1482e-01 3.4645e-01 ... 2.4925e-02 1.8686e-02 -4.1592e-03 +-=# Hessian smallest eigenvalue is -4.15924e-03, adding 4.25924e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.0711e-02 +-=# Cartesian Step Size: 3.2223e-02, Expected Delta-E: -2.1482e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.63e-02 <<< + >>> Purifying P... IDMP = 3.60e-04 <<< + >>> Purifying P... IDMP = 1.89e-07 <<< + >>> Purifying P... IDMP = 5.85e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0059324054 -155.0432738158 26.0000915099 -14.9608892901 -155.0432738158 0.04 + 2 0.0017099522 -0.0006640998 26.0000957739 -14.9594700181 -155.0439379156 0.03 + 3 0.0004587048 -0.0000515416 26.0000974153 -14.9606153476 -155.0439894572 0.03 + 4 0.0003610433 -0.0000020157 26.0000972322 -14.9594286584 -155.0439914729 0.03 + 5 0.0000338859 -0.0000007397 26.0000977011 -14.9599290167 -155.0439922126 0.03 + 6 0.0000182828 +0.0000000025 26.0000976371 -14.9599419224 -155.0439922101 0.03 + 7 0.0000034102 +0.0000000932 26.0000976082 -14.9599282112 -155.0439921169 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0439921169 a.u. +CENTER OF MASS: {-0.098207, -0.598801, -0.109984} ANGS +DIPOLE MOMENT: {-0.497389, 1.622155, -0.902548} (|D| = 1.921815) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0006819837 -0.0025727720 0.0065747500 + 0.0018621221 0.0020410883 0.0003521492 + -0.0011658476 0.0021926338 -0.0004595561 + 0.0005861940 0.0010861780 -0.0042639534 + 0.0016689734 0.0000617116 -0.0011212681 + -0.0011918732 0.0000652937 -0.0012909166 + 0.0008656708 0.0013717164 0.0028662715 + -0.0012467937 -0.0014526382 -0.0003056564 + -0.0006964675 -0.0027932126 -0.0023518205 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.132172e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0439921169 6.831e-06 N 3.044e-03 N 3.939e-03 N 3.222e-02 N 5.468e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: -0.0318 (Poor) +-=# Decreasing trust radius 7.0711e-02 -> 3.5355e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6093e-01 4.1910e-01 3.5158e-01 ... 2.2845e-02 5.0838e-03 -1.3584e-01 +-=# Hessian smallest eigenvalue is -1.35845e-01, adding 1.35945e-01 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.5355e-02 +-=# Cartesian Step Size: 5.9246e-03, Expected Delta-E: -1.3051e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.23e-03 <<< + >>> Purifying P... IDMP = 3.65e-05 <<< + >>> Purifying P... IDMP = 1.95e-09 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013785791 -155.0441487902 26.0000745525 -14.9604045045 -155.0441487902 0.04 + 2 0.0003743902 -0.0000300818 26.0000749434 -14.9613674715 -155.0441788720 0.03 + 3 0.0002844449 -0.0000015646 26.0000749879 -14.9606271787 -155.0441804366 0.03 + 4 0.0000650572 -0.0000003438 26.0000752235 -14.9611083396 -155.0441807804 0.03 + 5 0.0000134530 -0.0000000444 26.0000752273 -14.9610493398 -155.0441808249 0.03 + 6 0.0000062256 +0.0000000558 26.0000752331 -14.9610406775 -155.0441807691 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0441807691 a.u. +CENTER OF MASS: {-0.097888, -0.600306, -0.110384} ANGS +DIPOLE MOMENT: {-0.499955, 1.630283, -0.895044} (|D| = 1.925845) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0005334192 -0.0013123163 0.0043204209 + 0.0009628692 0.0005321009 0.0007457117 + -0.0004909282 0.0012503885 -0.0005146462 + 0.0003803435 0.0007845004 -0.0031837785 + 0.0008000021 0.0000915453 -0.0004336308 + -0.0006636474 -0.0000095687 -0.0005967832 + 0.0004068862 0.0009491981 0.0010089786 + -0.0006973083 -0.0010894158 -0.0007894561 + -0.0001647970 -0.0011964386 -0.0005568163 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.900911e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0441807691 -1.887e-04 N 1.789e-03 N 2.512e-03 N 5.925e-03 N 1.072e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4455 (Good) +-=# Increasing trust radius 3.5355e-02 -> 5.0000e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5051e-01 4.1578e-01 3.4604e-01 ... 2.2898e-02 4.9968e-03 -2.1095e-01 +-=# Hessian smallest eigenvalue is -2.10946e-01, adding 2.11046e-01 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.0000e-02 +-=# Cartesian Step Size: 2.4629e-03, Expected Delta-E: -2.9176e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.77e-03 <<< + >>> Purifying P... IDMP = 3.98e-06 <<< + >>> Purifying P... IDMP = 2.25e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004924287 -155.0442298746 26.0000647342 -14.9610618061 -155.0442298746 0.04 + 2 0.0001636848 -0.0000046815 26.0000648223 -14.9612886356 -155.0442345561 0.03 + 3 0.0000728426 -0.0000002432 26.0000648541 -14.9611079029 -155.0442347993 0.03 + 4 0.0000249283 -0.0000000078 26.0000648669 -14.9612459759 -155.0442348071 0.03 + 5 0.0000047915 -0.0000002192 26.0000649255 -14.9612149210 -155.0442350263 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0442350263 a.u. +CENTER OF MASS: {-0.097844, -0.600798, -0.110797} ANGS +DIPOLE MOMENT: {-0.500322, 1.633828, -0.891142} (|D| = 1.927135) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003656018 -0.0008780792 0.0032858109 + 0.0006254527 0.0001531968 0.0009248278 + -0.0002974980 0.0007864588 -0.0003379541 + 0.0002710697 0.0006200045 -0.0026295804 + 0.0004750775 -0.0000225442 -0.0002416585 + -0.0004057714 0.0000484236 -0.0003236451 + 0.0003066412 0.0008814744 0.0004869054 + -0.0005313532 -0.0008764366 -0.0008996238 + -0.0000780184 -0.0007124976 -0.0002650866 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.154179e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0442350263 -5.426e-05 N 1.402e-03 N 2.415e-03 N 2.463e-03 N 5.224e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.8596 (Good) +-=# Increasing trust radius 5.0000e-02 -> 7.0711e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.4578e-01 4.1366e-01 3.4616e-01 ... 2.2908e-02 4.6792e-03 -4.1040e-01 +-=# Hessian smallest eigenvalue is -4.10402e-01, adding 4.10502e-01 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.0711e-02 +-=# Cartesian Step Size: 1.2914e-03, Expected Delta-E: -7.4274e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.00e-04 <<< + >>> Purifying P... IDMP = 7.83e-07 <<< + >>> Purifying P... IDMP = 8.92e-13 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002678810 -155.0442562157 26.0000591070 -14.9611964224 -155.0442562157 0.04 + 2 0.0000841283 -0.0000011918 26.0000591055 -14.9612479982 -155.0442574075 0.03 + 3 0.0000215186 -0.0000000791 26.0000591520 -14.9612044678 -155.0442574866 0.03 + 4 0.0000130951 +0.0000002295 26.0000591937 -14.9612486455 -155.0442572571 0.03 + 5 0.0000021151 -0.0000000175 26.0000591767 -14.9612299288 -155.0442572745 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0442572745 a.u. +CENTER OF MASS: {-0.097842, -0.600957, -0.111075} ANGS +DIPOLE MOMENT: {-0.500200, 1.635395, -0.888980} (|D| = 1.927434) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002956537 -0.0006939588 0.0027601099 + 0.0004875382 0.0000244366 0.0010439204 + -0.0002222988 0.0006254105 -0.0002859855 + 0.0002281496 0.0005484240 -0.0023503991 + 0.0003438274 -0.0001100239 -0.0001742108 + -0.0003023752 0.0001097508 -0.0002050978 + 0.0003165456 0.0008903310 0.0003640954 + -0.0004945379 -0.0008363181 -0.0009355548 + -0.0000611975 -0.0005580558 -0.0002168792 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -7.008947e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0442572745 -2.225e-05 N 1.274e-03 N 2.341e-03 N 1.291e-03 N 2.866e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.9954 (Good) +-=# Increasing trust radius 7.0711e-02 -> 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.4238e-01 4.1231e-01 3.4611e-01 ... 2.2915e-02 4.0065e-03 -1.4250e+00 +-=# Hessian smallest eigenvalue is -1.42500e+00, adding 1.42510e+00 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 8.1908e-04, Expected Delta-E: 4.7132e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.53e-04 <<< + >>> Purifying P... IDMP = 5.56e-07 <<< + >>> Purifying P... IDMP = 5.67e-13 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0001601235 -155.0442592960 26.0000604656 -14.9611267151 -155.0442592960 0.04 + 2 0.0000494688 -0.0000004590 26.0000604119 -14.9610038413 -155.0442597550 0.03 + 3 0.0000354521 -0.0000000525 26.0000604801 -14.9611040707 -155.0442598075 0.03 + 4 0.0000111505 +0.0000000081 26.0000604080 -14.9610385884 -155.0442597994 0.03 + 5 0.0000028539 -0.0000002317 26.0000604807 -14.9610490314 -155.0442600311 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0442600311 a.u. +CENTER OF MASS: {-0.097898, -0.600860, -0.111267} ANGS +DIPOLE MOMENT: {-0.499528, 1.635835, -0.887852} (|D| = 1.927113) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002730927 -0.0007122919 0.0026646840 + 0.0005270031 0.0001196299 0.0012295904 + -0.0002465985 0.0006972609 -0.0003130532 + 0.0002129917 0.0005342675 -0.0022704979 + 0.0003907542 -0.0002275862 -0.0002727009 + -0.0003245890 0.0002189372 -0.0002359926 + 0.0004351317 0.0010158635 0.0006123017 + -0.0005834628 -0.0009430216 -0.0009192430 + -0.0001381342 -0.0007030556 -0.0004950880 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.259394e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0442600311 -2.757e-06 N 1.351e-03 N 2.334e-03 N 8.191e-04 Y 1.187e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: -0.5849 (Poor) +-=# Decreasing trust radius 1.0000e-01 -> 5.0000e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8008e-01 4.2698e-01 3.5264e-01 ... 4.9123e-02 2.2917e-02 3.1185e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 5.0000e-02 +-=# Cartesian Step Size: 7.6599e-03, Expected Delta-E: -6.1904e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.37e-03 <<< + >>> Purifying P... IDMP = 4.18e-05 <<< + >>> Purifying P... IDMP = 3.22e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016317645 -155.0442759559 25.9999915790 -14.9608447985 -155.0442759559 0.04 + 2 0.0004016262 -0.0000401687 25.9999908257 -14.9612795226 -155.0443161246 0.03 + 3 0.0002474443 -0.0000026455 25.9999908715 -14.9607389579 -155.0443187700 0.03 + 4 0.0000874818 -0.0000002759 25.9999911170 -14.9611678619 -155.0443190459 0.03 + 5 0.0000180678 -0.0000000490 25.9999910941 -14.9610590121 -155.0443190949 0.03 + 6 0.0000046093 -0.0000000301 25.9999911840 -14.9610578118 -155.0443191250 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443191250 a.u. +CENTER OF MASS: {-0.097764, -0.600500, -0.112607} ANGS +DIPOLE MOMENT: {-0.496354, 1.629340, -0.893483} (|D| = 1.923389) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003004323 -0.0006256970 0.0031615610 + 0.0005227688 0.0008293399 -0.0027436534 + -0.0003567422 -0.0006466451 0.0016798972 + 0.0001356206 0.0004154134 -0.0020400506 + -0.0001042505 -0.0000935176 -0.0000003041 + 0.0001074505 -0.0000386147 0.0000046297 + -0.0000142767 0.0000366996 -0.0000183776 + 0.0000200053 0.0002039856 0.0000733469 + -0.0000101450 -0.0000809591 -0.0001170503 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.596306e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0443191250 -5.909e-05 N 1.498e-04 Y 2.039e-04 Y 7.660e-03 N 1.232e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9546 (Good) +-=# Increasing trust radius 5.0000e-02 -> 7.0711e-02 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7862e-01 4.2580e-01 3.5283e-01 ... 4.9026e-02 2.2923e-02 3.0971e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 7.0711e-02 +-=# Cartesian Step Size: 8.6207e-04, Expected Delta-E: -5.0104e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.50e-04 <<< + >>> Purifying P... IDMP = 2.84e-07 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002051408 -155.0443233477 25.9999901200 -14.9611774105 -155.0443233477 0.04 + 2 0.0000613966 -0.0000005897 25.9999901274 -14.9611952946 -155.0443239373 0.03 + 3 0.0000228717 -0.0000000618 25.9999902201 -14.9611979962 -155.0443239991 0.03 + 4 0.0000091191 -0.0000000008 25.9999901535 -14.9611864409 -155.0443239999 0.03 + 5 0.0000028426 -0.0000001097 25.9999901889 -14.9611980142 -155.0443241096 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443241096 a.u. +CENTER OF MASS: {-0.097801, -0.600545, -0.112556} ANGS +DIPOLE MOMENT: {-0.496912, 1.630356, -0.893333} (|D| = 1.924325) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003222534 -0.0007037143 0.0031884186 + 0.0003794139 0.0008492543 -0.0027805248 + -0.0002170763 -0.0005432531 0.0017078784 + 0.0001689829 0.0004483795 -0.0020970307 + -0.0000415375 -0.0000609976 -0.0000142934 + 0.0000197922 0.0000144220 -0.0000049363 + 0.0000280458 -0.0000184675 0.0000326037 + -0.0000159842 -0.0000168163 0.0000257678 + 0.0000006188 0.0000311961 -0.0000578822 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.577466e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0443241096 -4.985e-06 N 7.140e-05 Y 1.152e-04 Y 8.621e-04 Y 1.422e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9948 (Good) +-=# Increasing trust radius 7.0711e-02 -> 1.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7112e-01 4.5665e-01 3.6073e-01 ... 4.1499e-02 2.2857e-02 2.8149e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 4.7440e-04, Expected Delta-E: -2.7720e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.66e-04 <<< + >>> Purifying P... IDMP = 8.12e-08 <<< + >>> Purifying P... IDMP = 2.59e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0001800083 -155.0443271445 25.9999889548 -14.9612129814 -155.0443271445 0.04 + 2 0.0000488482 -0.0000003530 25.9999890652 -14.9612123092 -155.0443274975 0.03 + 3 0.0000089577 -0.0000000313 25.9999890809 -14.9612104331 -155.0443275288 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443275288 a.u. +CENTER OF MASS: {-0.097897, -0.600612, -0.112601} ANGS +DIPOLE MOMENT: {-0.497070, 1.630814, -0.893084} (|D| = 1.924638) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003051514 -0.0007691500 0.0032372600 + 0.0003502688 0.0008930161 -0.0027479300 + -0.0002194337 -0.0005632908 0.0016470603 + 0.0001833627 0.0004579442 -0.0021421461 + -0.0000146332 -0.0000219238 -0.0000043060 + 0.0000020820 0.0000149708 -0.0000042862 + 0.0000098533 -0.0000035164 0.0000286260 + -0.0000111904 -0.0000342639 0.0000074107 + 0.0000048415 0.0000262081 -0.0000216841 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0443275288 -3.419e-06 N 3.556e-05 Y 5.308e-05 Y 4.744e-04 Y 8.688e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.2335 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.7074e-01 4.4604e-01 3.5130e-01 ... 2.7035e-02 2.2499e-02 1.6974e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 4.1318e-04, Expected Delta-E: -1.7129e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9288 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.73e-04 <<< + >>> Purifying P... IDMP = 1.60e-07 <<< + >>> Purifying P... IDMP = 3.49e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0002123970 -155.0443275769 25.9999865795 -14.9612014380 -155.0443275769 0.04 + 2 0.0000559131 -0.0000006426 25.9999868265 -14.9612225931 -155.0443282195 0.03 + 3 0.0000177525 -0.0000000627 25.9999868844 -14.9611888904 -155.0443282823 0.03 + 4 0.0000104413 -0.0000001539 25.9999868473 -14.9612211697 -155.0443284362 0.03 + 5 0.0000027371 -0.0000000076 25.9999869082 -14.9612084674 -155.0443284438 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0443284438 a.u. +CENTER OF MASS: {-0.098049, -0.600698, -0.112621} ANGS +DIPOLE MOMENT: {-0.497191, 1.630882, -0.892987} (|D| = 1.924682) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003099661 -0.0008101625 0.0032917498 + 0.0003670438 0.0009154674 -0.0027181733 + -0.0002441211 -0.0005785623 0.0015997525 + 0.0001833290 0.0004672815 -0.0021925301 + -0.0000017960 0.0000107507 0.0000028167 + -0.0000024336 0.0000014172 0.0000011054 + -0.0000066892 -0.0000024487 -0.0000000778 + 0.0000016734 -0.0000101550 -0.0000009332 + 0.0000129614 0.0000064188 0.0000162877 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0443284438 -9.149e-07 Y 2.191e-05 Y 3.206e-05 Y 4.132e-04 Y 7.345e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0443284438 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 41/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 6.562438 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.252e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.402065e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0443284438 - - 2.191e-05 Y 3.206e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7088e-02, Expected Delta-E: -7.3437e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9287 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.44e-03 <<< + >>> Purifying P... IDMP = 5.60e-05 <<< + >>> Purifying P... IDMP = 6.53e-09 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038535275 -155.0442797073 25.9998910637 -14.9612333672 -155.0442797073 0.04 + 2 0.0011750364 -0.0002067586 25.9998927196 -14.9610801179 -155.0444864659 0.03 + 3 0.0002013706 -0.0000155690 25.9998937198 -14.9612591049 -155.0445020349 0.03 + 4 0.0000791450 -0.0000005029 25.9998938282 -14.9610199335 -155.0445025378 0.03 + 5 0.0000184491 -0.0000000305 25.9998938553 -14.9611773030 -155.0445025684 0.03 + 6 0.0000084262 -0.0000002785 25.9998939027 -14.9611392856 -155.0445028469 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0445028469 a.u. +CENTER OF MASS: {-0.098336, -0.601193, -0.115313} ANGS +DIPOLE MOMENT: {-0.491473, 1.644966, -0.867063} (|D| = 1.923345) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000091885 0.0002746615 0.0003607272 + 0.0000710041 -0.0003653235 0.0012869076 + -0.0000667987 -0.0000940587 0.0000061835 + 0.0000059994 0.0002225779 -0.0009180760 + -0.0002726214 -0.0008992838 -0.0000800081 + 0.0000786312 0.0007073845 0.0002395911 + 0.0005952468 0.0010389169 0.0001250579 + -0.0004309371 -0.0007773529 -0.0008626759 + 0.0000286615 -0.0001075190 -0.0001577093 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.512054e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0445028469 -1.753e-04 N 9.451e-04 N 1.648e-03 N 1.740e-02 N 2.966e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 2.3873 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5540e-01 4.1608e-01 3.4915e-01 ... 4.9963e-02 2.3006e-02 5.6321e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4702e-02, Expected Delta-E: -1.0785e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.11e-03 <<< + >>> Purifying P... IDMP = 1.26e-05 <<< + >>> Purifying P... IDMP = 2.63e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0029082471 -155.0445159563 25.9997837876 -14.9613244693 -155.0445159563 0.04 + 2 0.0009002280 -0.0001266070 25.9997844936 -14.9615386219 -155.0446425632 0.03 + 3 0.0002021006 -0.0000101768 25.9997848630 -14.9611968650 -155.0446527400 0.03 + 4 0.0001448037 -0.0000003726 25.9997853019 -14.9615860799 -155.0446531126 0.03 + 5 0.0000106163 -0.0000001596 25.9997853506 -14.9613934560 -155.0446532723 0.03 + 6 0.0000042526 +0.0000000946 25.9997853223 -14.9614040319 -155.0446531776 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0446531776 a.u. +CENTER OF MASS: {-0.098542, -0.601115, -0.117912} ANGS +DIPOLE MOMENT: {-0.487134, 1.649463, -0.854311} (|D| = 1.920384) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001243084 0.0006042594 -0.0006049147 + -0.0000944410 -0.0005535632 0.0011359335 + -0.0000965943 -0.0003331356 0.0002345248 + -0.0000525918 0.0001138349 -0.0005086893 + -0.0005946870 -0.0010643087 0.0002045570 + 0.0003540254 0.0006846406 0.0005236214 + 0.0005745901 0.0010127111 -0.0001455969 + -0.0003293141 -0.0005698397 -0.0008631333 + 0.0001147044 0.0001053983 0.0000236974 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.167742e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0446531776 -1.503e-04 N 1.002e-03 N 1.430e-03 N 1.470e-02 N 2.353e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3939 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.4969e-01 4.1378e-01 3.4630e-01 ... 2.3147e-02 4.5366e-04 -9.5774e-02 +-=# Hessian smallest eigenvalue is -9.57744e-02, adding 9.58744e-02 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 2.9961e-02, Expected Delta-E: 1.2293e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.96e-02 <<< + >>> Purifying P... IDMP = 1.03e-03 <<< + >>> Purifying P... IDMP = 1.40e-06 <<< + >>> Purifying P... IDMP = 4.38e-12 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0054861189 -155.0424867493 25.9998111447 -14.9581772903 -155.0424867493 0.04 + 2 0.0019025193 -0.0006727983 25.9998122097 -14.9529432596 -155.0431595476 0.03 + 3 0.0014394004 -0.0000403465 25.9998138745 -14.9571975694 -155.0431998940 0.03 + 4 0.0003906220 -0.0000097133 25.9998123977 -14.9544813552 -155.0432096074 0.03 + 5 0.0000956033 -0.0000009835 25.9998126355 -14.9547739938 -155.0432105908 0.03 + 6 0.0000301821 -0.0000000987 25.9998126536 -14.9548461136 -155.0432106895 0.03 + 7 0.0000043604 -0.0000000263 25.9998126741 -14.9548288128 -155.0432107158 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0432107158 a.u. +CENTER OF MASS: {-0.098583, -0.596315, -0.120393} ANGS +DIPOLE MOMENT: {-0.483295, 1.640308, -0.843260} (|D| = 1.906639) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0013274535 -0.0035684042 0.0126523711 + 0.0038001539 0.0033499529 0.0071193644 + -0.0004211508 0.0058515024 -0.0037941327 + 0.0006648343 0.0016569507 -0.0059941655 + 0.0044185843 -0.0027412986 -0.0058593167 + -0.0047438735 0.0043971790 -0.0044821759 + 0.0033558809 0.0045093136 0.0089220415 + -0.0038110028 -0.0065641467 -0.0010071085 + -0.0019359701 -0.0068910460 -0.0075568778 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.140388e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0432107158 1.442e-03 N 9.343e-03 N 1.443e-02 N 2.996e-02 N 4.251e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 117.3408 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6796e-01 4.2320e-01 3.6022e-01 ... 4.9112e-02 2.3111e-02 3.9949e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 2.6297e-02, Expected Delta-E: -1.6484e-03 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.52e-02 <<< + >>> Purifying P... IDMP = 9.59e-04 <<< + >>> Purifying P... IDMP = 1.53e-06 <<< + >>> Purifying P... IDMP = 4.56e-12 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0069658329 -155.0444156197 25.9996412883 -14.9579139815 -155.0444156197 0.04 + 2 0.0013357460 -0.0004713156 25.9996384391 -14.9628112801 -155.0448869353 0.03 + 3 0.0013730987 -0.0000222304 25.9996372682 -14.9586745003 -155.0449091657 0.03 + 4 0.0002676304 -0.0000079579 25.9996384885 -14.9611401188 -155.0449171236 0.03 + 5 0.0000886132 -0.0000005355 25.9996383461 -14.9609475144 -155.0449176591 0.03 + 6 0.0000248631 -0.0000000828 25.9996384770 -14.9608787471 -155.0449177420 0.03 + 7 0.0000027913 +0.0000000163 25.9996384912 -14.9608939605 -155.0449177256 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0449177256 a.u. +CENTER OF MASS: {-0.098929, -0.599473, -0.122201} ANGS +DIPOLE MOMENT: {-0.478979, 1.644217, -0.848528} (|D| = 1.911248) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001049429 -0.0004251171 0.0021808852 + 0.0004936691 0.0011742245 -0.0024934847 + -0.0004006083 -0.0005418972 0.0019072470 + 0.0000253521 0.0002504692 -0.0015598104 + -0.0002321965 -0.0009354985 -0.0001024768 + 0.0001194313 0.0007934471 0.0000549412 + 0.0004489418 0.0004651561 0.0007434271 + -0.0002586315 -0.0003277959 0.0000961720 + -0.0000910168 -0.0004529884 -0.0008269022 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.904179e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0449177256 -1.707e-03 N 7.206e-04 N 9.397e-04 N 2.630e-02 N 4.355e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0356 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6312e-01 4.2014e-01 3.5357e-01 ... 4.9401e-02 2.3114e-02 3.9267e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.1960e-03, Expected Delta-E: -6.2357e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.92e-03 <<< + >>> Purifying P... IDMP = 1.08e-05 <<< + >>> Purifying P... IDMP = 1.73e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016534196 -155.0449476826 25.9996095719 -14.9612555317 -155.0449476826 0.04 + 2 0.0005095528 -0.0000422504 25.9996102300 -14.9616415056 -155.0449899331 0.03 + 3 0.0002054213 -0.0000031104 25.9996102480 -14.9611973000 -155.0449930435 0.03 + 4 0.0000777086 -0.0000002179 25.9996105694 -14.9615574699 -155.0449932614 0.03 + 5 0.0000069413 -0.0000000495 25.9996105605 -14.9614650015 -155.0449933109 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0449933109 a.u. +CENTER OF MASS: {-0.099312, -0.599582, -0.122920} ANGS +DIPOLE MOMENT: {-0.478456, 1.647336, -0.845062} (|D| = 1.912268) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001649292 -0.0005600968 0.0032366076 + 0.0004126282 0.0012428743 -0.0035188674 + -0.0003182422 -0.0007294904 0.0022982360 + 0.0000856481 0.0003094936 -0.0022766266 + -0.0002079295 -0.0004791414 0.0000407986 + 0.0000920633 0.0003629209 0.0000999609 + 0.0001892612 0.0000942394 0.0003279175 + -0.0001204181 -0.0002097752 0.0000869693 + 0.0000319186 -0.0000310254 -0.0002949976 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.154031e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0449933109 -7.559e-05 N 4.142e-04 N 5.001e-04 N 8.196e-03 N 1.321e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2121 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6417e-01 4.3180e-01 3.4925e-01 ... 4.0941e-02 2.3015e-02 1.8803e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.5016e-03, Expected Delta-E: -4.0947e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.74e-03 <<< + >>> Purifying P... IDMP = 1.72e-05 <<< + >>> Purifying P... IDMP = 4.31e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016219536 -155.0449828595 25.9995977918 -14.9615004661 -155.0449828595 0.04 + 2 0.0004715408 -0.0000474875 25.9995992346 -14.9617551987 -155.0450303470 0.03 + 3 0.0002302672 -0.0000035061 25.9995995506 -14.9613798671 -155.0450338532 0.03 + 4 0.0000827518 -0.0000002466 25.9995998390 -14.9617046183 -155.0450340997 0.03 + 5 0.0000093380 -0.0000000560 25.9995998601 -14.9616011653 -155.0450341558 0.03 + 6 0.0000028765 -0.0000003434 25.9995998233 -14.9616145466 -155.0450344992 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450344992 a.u. +CENTER OF MASS: {-0.100055, -0.599891, -0.123608} ANGS +DIPOLE MOMENT: {-0.479700, 1.650476, -0.840875} (|D| = 1.913441) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002143975 -0.0008304895 0.0048619287 + 0.0005491223 0.0013689695 -0.0039873582 + -0.0004209385 -0.0009368916 0.0022870701 + 0.0000995290 0.0003703293 -0.0032525563 + -0.0000396830 0.0000153321 0.0000327220 + 0.0000134680 -0.0000411063 -0.0000108611 + -0.0000750583 -0.0000104191 0.0000101824 + 0.0000126484 0.0000520211 0.0000435044 + 0.0000753068 0.0000122626 0.0000153687 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.977043e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0450344992 -4.119e-05 N 6.144e-05 Y 7.531e-05 Y 7.502e-03 N 1.264e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0059 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6536e-01 4.3149e-01 3.5117e-01 ... 3.4201e-02 2.2733e-02 1.7555e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5986e-03, Expected Delta-E: -1.7775e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.75e-04 <<< + >>> Purifying P... IDMP = 7.84e-07 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0005467089 -155.0450476164 25.9995937417 -14.9616251916 -155.0450476164 0.04 + 2 0.0001415760 -0.0000045314 25.9995943841 -14.9616885027 -155.0450521478 0.03 + 3 0.0000447233 -0.0000003076 25.9995944014 -14.9616015137 -155.0450524553 0.03 + 4 0.0000285062 -0.0000000071 25.9995944694 -14.9616873231 -155.0450524624 0.03 + 5 0.0000020108 -0.0000001777 25.9995945882 -14.9616528388 -155.0450526401 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450526401 a.u. +CENTER OF MASS: {-0.100423, -0.600065, -0.123777} ANGS +DIPOLE MOMENT: {-0.480220, 1.651163, -0.839567} (|D| = 1.913589) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002699280 -0.0008267341 0.0049690682 + 0.0005640185 0.0013290703 -0.0040246052 + -0.0003810950 -0.0008824889 0.0023567716 + 0.0000866706 0.0003844516 -0.0033230861 + -0.0000230546 0.0000303599 0.0000041531 + -0.0000038307 -0.0000426731 -0.0000231203 + -0.0000451931 -0.0000612695 -0.0000265143 + 0.0000072195 0.0000108531 0.0000303620 + 0.0000651972 0.0000584388 0.0000369708 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.233331e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0450526401 -1.814e-05 N 5.612e-05 Y 6.520e-05 Y 1.599e-03 N 2.445e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0206 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9952e-01 5.3297e-01 3.4961e-01 ... 2.3834e-02 8.3921e-03 6.7068e-05 +-=# Hessian smallest eigenvalue is 6.70682e-05, adding 3.29318e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1427e-03, Expected Delta-E: -1.3206e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.50e-03 <<< + >>> Purifying P... IDMP = 1.76e-05 <<< + >>> Purifying P... IDMP = 5.84e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0018152557 -155.0450034951 25.9995887849 -14.9615495303 -155.0450034951 0.04 + 2 0.0005066471 -0.0000587549 25.9995910223 -14.9616713567 -155.0450622500 0.03 + 3 0.0000829686 -0.0000043139 25.9995915907 -14.9614831721 -155.0450665638 0.03 + 4 0.0001046357 -0.0000001188 25.9995917396 -14.9617181286 -155.0450666826 0.03 + 5 0.0000105636 -0.0000000761 25.9995917996 -14.9615913027 -155.0450667587 0.03 + 6 0.0000033806 +0.0000000268 25.9995917249 -14.9616002298 -155.0450667320 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450667320 a.u. +CENTER OF MASS: {-0.102025, -0.600981, -0.123752} ANGS +DIPOLE MOMENT: {-0.483688, 1.651646, -0.839012} (|D| = 1.914636) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003150348 -0.0008493047 0.0050979732 + 0.0005666685 0.0012139869 -0.0039169842 + -0.0003157742 -0.0007491535 0.0023738768 + 0.0000662763 0.0004110258 -0.0033761628 + 0.0000238169 0.0000139087 -0.0000623296 + 0.0000069772 0.0000112011 -0.0000656193 + 0.0000182379 -0.0000419807 -0.0000228493 + -0.0000185961 -0.0000353563 -0.0000029548 + -0.0000325701 0.0000256702 -0.0000249456 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.567658e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0450667320 -1.409e-05 N 1.169e-04 Y 1.671e-04 Y 1.143e-03 Y 2.100e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0671 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9717e-01 5.3704e-01 3.5207e-01 ... 2.3910e-02 4.8284e-03 6.9447e-05 +-=# Hessian smallest eigenvalue is 6.94465e-05, adding 3.05535e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.5584e-04, Expected Delta-E: -7.5371e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.34e-03 <<< + >>> Purifying P... IDMP = 7.95e-06 <<< + >>> Purifying P... IDMP = 1.35e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014367728 -155.0450399059 25.9995769143 -14.9614941656 -155.0450399059 0.04 + 2 0.0003947249 -0.0000325601 25.9995781918 -14.9615690791 -155.0450724660 0.03 + 3 0.0000538222 -0.0000024600 25.9995785874 -14.9614556745 -155.0450749261 0.03 + 4 0.0000724267 -0.0000000395 25.9995786184 -14.9616092852 -155.0450749656 0.03 + 5 0.0000078275 -0.0000000342 25.9995786291 -14.9615207301 -155.0450749998 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450749998 a.u. +CENTER OF MASS: {-0.103188, -0.601621, -0.123567} ANGS +DIPOLE MOMENT: {-0.484501, 1.651019, -0.841148} (|D| = 1.915237) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0003048012 -0.0008003518 0.0050366200 + 0.0005479374 0.0012042816 -0.0039996143 + -0.0002705740 -0.0007723513 0.0024142150 + 0.0000468424 0.0004034783 -0.0033491461 + 0.0000218297 0.0000094237 -0.0000426229 + 0.0000150632 0.0000274299 -0.0000263078 + 0.0000164034 -0.0000624433 -0.0000273233 + 0.0000007348 -0.0000476181 0.0000007977 + -0.0000734407 0.0000381524 -0.0000066180 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.561484e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0450749998 -8.268e-06 N 9.831e-05 Y 1.379e-04 Y 4.558e-04 Y 6.715e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0970 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9333e-01 5.2659e-01 3.5045e-01 ... 2.3549e-02 4.0123e-03 6.8861e-05 +-=# Hessian smallest eigenvalue is 6.88615e-05, adding 3.11385e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.2304e-04, Expected Delta-E: -4.4961e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.18e-03 <<< + >>> Purifying P... IDMP = 1.89e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008946407 -155.0450678482 25.9995668726 -14.9614728637 -155.0450678482 0.04 + 2 0.0002301419 -0.0000108298 25.9995671292 -14.9614913401 -155.0450786780 0.03 + 3 0.0000304765 -0.0000008434 25.9995672675 -14.9614636495 -155.0450795214 0.03 + 4 0.0000163567 -0.0000000019 25.9995672291 -14.9615023357 -155.0450795233 0.03 + 5 0.0000041799 -0.0000001398 25.9995672816 -14.9614729482 -155.0450796631 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450796631 a.u. +CENTER OF MASS: {-0.103771, -0.601898, -0.123205} ANGS +DIPOLE MOMENT: {-0.482907, 1.649807, -0.844715} (|D| = 1.915360) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002556176 -0.0007789618 0.0049562903 + 0.0005246081 0.0012602091 -0.0040818117 + -0.0002782545 -0.0008402583 0.0024243754 + 0.0000446492 0.0003899189 -0.0033169591 + 0.0000117470 0.0000066683 0.0000025860 + 0.0000207811 0.0000254846 0.0000077688 + -0.0000136442 -0.0000630715 -0.0000191881 + 0.0000154124 -0.0000430283 0.0000119154 + -0.0000696796 0.0000430477 0.0000150254 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0450796631 -4.663e-06 N 6.438e-05 Y 9.763e-05 Y 6.230e-04 Y 1.221e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0372 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8453e-01 5.0701e-01 3.5389e-01 ... 1.6682e-02 2.9218e-03 5.8246e-05 +-=# Hessian smallest eigenvalue is 5.82461e-05, adding 4.17539e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5781e-03, Expected Delta-E: -3.5833e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.07e-03 <<< + >>> Purifying P... IDMP = 6.08e-06 <<< + >>> Purifying P... IDMP = 6.24e-11 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0017444737 -155.0450404110 25.9995456358 -14.9613851104 -155.0450404110 0.04 + 2 0.0004154264 -0.0000400958 25.9995457861 -14.9613262554 -155.0450805069 0.03 + 3 0.0001024776 -0.0000030101 25.9995459160 -14.9614084524 -155.0450835170 0.03 + 4 0.0000609770 -0.0000000229 25.9995456460 -14.9612837349 -155.0450835399 0.03 + 5 0.0000062514 -0.0000000576 25.9995457915 -14.9613617019 -155.0450835975 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450835975 a.u. +CENTER OF MASS: {-0.104580, -0.602248, -0.122008} ANGS +DIPOLE MOMENT: {-0.478020, 1.645947, -0.854886} (|D| = 1.915326) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001313829 -0.0007320292 0.0048500693 + 0.0004898371 0.0013935294 -0.0041677401 + -0.0003391108 -0.0009884940 0.0024088497 + 0.0000351440 0.0003483027 -0.0032606141 + -0.0000051684 -0.0000106154 0.0000629756 + 0.0000290367 0.0000196896 0.0000474651 + -0.0000650443 -0.0000296950 0.0000145142 + 0.0000310691 -0.0000159837 0.0000225827 + -0.0000443817 0.0000152962 0.0000218957 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0450835975 -3.934e-06 N 8.671e-05 Y 1.406e-04 Y 1.578e-03 N 3.718e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0980 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8750e-01 5.2465e-01 3.5645e-01 ... 1.2434e-02 2.7628e-03 5.6914e-05 +-=# Hessian smallest eigenvalue is 5.69144e-05, adding 4.30856e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1793e-03, Expected Delta-E: -2.0989e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.19e-04 <<< + >>> Purifying P... IDMP = 1.39e-06 <<< + >>> Purifying P... IDMP = 3.73e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008371247 -155.0450741405 25.9995368838 -14.9613547757 -155.0450741405 0.04 + 2 0.0001820671 -0.0000111954 25.9995364926 -14.9612526127 -155.0450853359 0.03 + 3 0.0001110077 -0.0000007560 25.9995363178 -14.9614021691 -155.0450860919 0.03 + 4 0.0000384437 -0.0000000678 25.9995362662 -14.9612620723 -155.0450861597 0.03 + 5 0.0000031430 +0.0000000220 25.9995361940 -14.9613110338 -155.0450861377 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450861377 a.u. +CENTER OF MASS: {-0.104550, -0.602204, -0.121087} ANGS +DIPOLE MOMENT: {-0.474727, 1.642804, -0.861739} (|D| = 1.914880) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000935222 -0.0007182821 0.0048439193 + 0.0004829916 0.0014414067 -0.0041795622 + -0.0003823346 -0.0010284907 0.0024092006 + 0.0000336267 0.0003321509 -0.0032559343 + -0.0000145515 -0.0000146925 0.0000738580 + 0.0000267401 0.0000120111 0.0000481182 + -0.0000676977 -0.0000123582 0.0000279991 + 0.0000238557 -0.0000065135 0.0000243173 + -0.0000091071 -0.0000052233 0.0000080829 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0450861377 -2.540e-06 N 1.056e-04 Y 1.544e-04 Y 1.179e-03 Y 2.884e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2102 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.9249e-01 5.2673e-01 3.5362e-01 ... 8.5580e-03 2.6713e-03 4.9928e-05 +-=# Hessian smallest eigenvalue is 4.99282e-05, adding 5.00718e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2870e-03, Expected Delta-E: -1.6058e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9293 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.86e-04 <<< + >>> Purifying P... IDMP = 1.75e-06 <<< + >>> Purifying P... IDMP = 6.74e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010192286 -155.0450711060 25.9995312506 -14.9613436089 -155.0450711060 0.04 + 2 0.0002496375 -0.0000161741 25.9995307056 -14.9612294445 -155.0450872801 0.03 + 3 0.0001378400 -0.0000011847 25.9995307445 -14.9614117940 -155.0450884648 0.03 + 4 0.0000443611 -0.0000000031 25.9995304243 -14.9612430445 -155.0450884680 0.03 + 5 0.0000043760 -0.0000000242 25.9995304561 -14.9613010016 -155.0450884921 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450884921 a.u. +CENTER OF MASS: {-0.104130, -0.602029, -0.119877} ANGS +DIPOLE MOMENT: {-0.472718, 1.638621, -0.869505} (|D| = 1.914309) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000942332 -0.0007232164 0.0049526007 + 0.0004885565 0.0014041102 -0.0041385130 + -0.0004246250 -0.0009893341 0.0024211023 + 0.0000262694 0.0003199723 -0.0033026785 + -0.0000089436 -0.0000113455 0.0000353821 + 0.0000205068 0.0000044185 0.0000133100 + -0.0000359829 0.0000120364 0.0000261481 + 0.0000004672 0.0000069308 0.0000077666 + 0.0000279885 -0.0000235723 -0.0000151238 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0450884921 -2.354e-06 N 7.263e-05 Y 1.239e-04 Y 1.287e-03 N 2.992e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4662 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.8816e-01 5.1145e-01 3.5175e-01 ... 8.0257e-03 2.8663e-03 4.9625e-05 +-=# Hessian smallest eigenvalue is 4.96253e-05, adding 5.03747e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.3372e-04, Expected Delta-E: -7.1254e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9294 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.56e-04 <<< + >>> Purifying P... IDMP = 2.58e-07 <<< + >>> Purifying P... IDMP = 1.13e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003500865 -155.0450868240 25.9995336741 -14.9613266307 -155.0450868240 0.04 + 2 0.0000882921 -0.0000013846 25.9995337464 -14.9613014412 -155.0450882086 0.03 + 3 0.0000343504 -0.0000000898 25.9995336701 -14.9613502464 -155.0450882985 0.03 + 4 0.0000135544 -0.0000000300 25.9995337446 -14.9613020710 -155.0450883285 0.03 + 5 0.0000024718 -0.0000003128 25.9995337116 -14.9613209236 -155.0450886413 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0450886413 a.u. +CENTER OF MASS: {-0.103718, -0.601903, -0.119606} ANGS +DIPOLE MOMENT: {-0.474551, 1.637413, -0.870564} (|D| = 1.914210) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001376040 -0.0007282692 0.0050340361 + 0.0004948659 0.0013332077 -0.0041268155 + -0.0004057829 -0.0009273576 0.0024437778 + 0.0000222614 0.0003264739 -0.0033415668 + -0.0000036692 -0.0000007754 0.0000029939 + 0.0000137518 0.0000024793 -0.0000066724 + -0.0000061205 0.0000062107 0.0000116478 + -0.0000068364 0.0000033390 0.0000000126 + 0.0000291391 -0.0000153057 -0.0000174145 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0450886413 -1.491e-07 Y 3.252e-05 Y 5.436e-05 Y 3.337e-04 Y 4.561e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0450886413 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 42/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 6.702064 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.251e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397523e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0450886413 - - 3.252e-05 Y 5.436e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7047e-02, Expected Delta-E: -1.9441e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.72e-03 <<< + >>> Purifying P... IDMP = 6.00e-05 <<< + >>> Purifying P... IDMP = 7.51e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0033467658 -155.0451561191 25.9995050962 -14.9612549651 -155.0451561191 0.04 + 2 0.0009968274 -0.0002074841 25.9995053767 -14.9612043964 -155.0453636032 0.03 + 3 0.0001855305 -0.0000155297 25.9995054841 -14.9612838757 -155.0453791329 0.03 + 4 0.0000824905 -0.0000004928 25.9995053748 -14.9611752047 -155.0453796258 0.03 + 5 0.0000163284 -0.0000000500 25.9995054170 -14.9612382782 -155.0453796758 0.03 + 6 0.0000043561 -0.0000000064 25.9995054577 -14.9612295854 -155.0453796822 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0453796822 a.u. +CENTER OF MASS: {-0.103832, -0.602511, -0.122462} ANGS +DIPOLE MOMENT: {-0.469581, 1.653219, -0.843826} (|D| = 1.914597) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002007233 0.0001188912 0.0018644500 + 0.0003504589 0.0000229938 -0.0000839620 + -0.0002023866 -0.0004231729 0.0007843129 + 0.0000010694 0.0001954083 -0.0019890122 + -0.0002682335 -0.0008221782 0.0000679716 + 0.0000724865 0.0007918201 0.0002208537 + 0.0006217287 0.0009881410 0.0001188877 + -0.0004249726 -0.0007658780 -0.0008313688 + 0.0000505738 -0.0001060236 -0.0001521365 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.484885e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0453796822 -2.912e-04 N 9.310e-04 N 1.604e-03 N 1.723e-02 N 2.922e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4978 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5501e-01 4.1620e-01 3.4833e-01 ... 4.9965e-02 2.3004e-02 5.9851e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4768e-02, Expected Delta-E: -1.7635e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.17e-03 <<< + >>> Purifying P... IDMP = 1.37e-05 <<< + >>> Purifying P... IDMP = 3.43e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0028360903 -155.0454600849 25.9994899507 -14.9614867814 -155.0454600849 0.04 + 2 0.0009620905 -0.0001267127 25.9994893777 -14.9617322677 -155.0455867976 0.03 + 3 0.0001985747 -0.0000101893 25.9994892823 -14.9613723346 -155.0455969869 0.03 + 4 0.0001470051 -0.0000002781 25.9994893647 -14.9617773761 -155.0455972650 0.03 + 5 0.0000124779 -0.0000001508 25.9994893730 -14.9615779568 -155.0455974158 0.03 + 6 0.0000038302 -0.0000000376 25.9994892832 -14.9615808409 -155.0455974534 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0455974534 a.u. +CENTER OF MASS: {-0.103871, -0.602379, -0.124943} ANGS +DIPOLE MOMENT: {-0.466658, 1.658494, -0.830732} (|D| = 1.912718) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001355839 0.0002681156 0.0007249597 + 0.0001816108 -0.0001365442 -0.0002022906 + -0.0002283073 -0.0006164850 0.0009822927 + -0.0000614858 0.0001039172 -0.0014952376 + -0.0005110645 -0.0009376294 0.0004137607 + 0.0003800919 0.0008041227 0.0005252509 + 0.0005639981 0.0009444569 -0.0001623486 + -0.0003228223 -0.0005541283 -0.0008245556 + 0.0001335617 0.0001241765 0.0000381636 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.150893e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0455974534 -2.178e-04 N 9.834e-04 N 1.347e-03 N 1.477e-02 N 2.332e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2349 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 9.5235e-01 5.3265e-01 4.0893e-01 ... 4.9882e-02 2.3032e-02 2.2809e-05 +-=# Hessian smallest eigenvalue is 2.28089e-05, adding 7.71911e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.8224e-02, Expected Delta-E: -2.0065e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.22e-03 <<< + >>> Purifying P... IDMP = 5.04e-05 <<< + >>> Purifying P... IDMP = 4.13e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038577950 -155.0456092337 25.9994724037 -14.9622094151 -155.0456092337 0.04 + 2 0.0012560296 -0.0001789691 25.9994716557 -14.9628369531 -155.0457882028 0.03 + 3 0.0003607047 -0.0000138694 25.9994714623 -14.9619544491 -155.0458020722 0.03 + 4 0.0001749646 -0.0000007482 25.9994717615 -14.9627104087 -155.0458028204 0.03 + 5 0.0000235786 -0.0000002513 25.9994718101 -14.9624826015 -155.0458030717 0.03 + 6 0.0000082909 -0.0000001193 25.9994718080 -14.9624663830 -155.0458031910 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0458031910 a.u. +CENTER OF MASS: {-0.103713, -0.601335, -0.127619} ANGS +DIPOLE MOMENT: {-0.466256, 1.654246, -0.827800} (|D| = 1.907662) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000746713 -0.0001955360 0.0014310766 + -0.0000018073 0.0007954305 -0.0044461344 + -0.0004694037 -0.0014889302 0.0030558048 + -0.0002421022 -0.0000363943 -0.0018078807 + -0.0007402443 -0.0003596218 0.0010591426 + 0.0009916110 0.0000813435 0.0010071978 + -0.0001643271 -0.0001152375 -0.0009055219 + 0.0002742281 0.0006150974 0.0000228972 + 0.0002773736 0.0007038531 0.0005834245 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.125581e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0458031910 -2.057e-04 N 1.461e-03 N 3.085e-03 N 1.822e-02 N 2.595e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0254 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.0042e+00 5.3390e-01 4.0882e-01 ... 4.9737e-02 2.2993e-02 2.1456e-05 +-=# Hessian smallest eigenvalue is 2.14556e-05, adding 7.85444e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 6.9153e-03, Expected Delta-E: -8.7847e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.23e-03 <<< + >>> Purifying P... IDMP = 2.30e-06 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014536160 -155.0458683417 25.9994725626 -14.9625052775 -155.0458683417 0.04 + 2 0.0004711245 -0.0000270122 25.9994725015 -14.9625984372 -155.0458953539 0.03 + 3 0.0000880836 -0.0000022279 25.9994725991 -14.9624351453 -155.0458975819 0.03 + 4 0.0000687973 -0.0000000703 25.9994727090 -14.9626248727 -155.0458976522 0.03 + 5 0.0000045865 -0.0000000385 25.9994727018 -14.9625308573 -155.0458976907 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0458976907 a.u. +CENTER OF MASS: {-0.103636, -0.601042, -0.128473} ANGS +DIPOLE MOMENT: {-0.466164, 1.655117, -0.823696} (|D| = 1.906619) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000732194 -0.0002353452 0.0015385538 + 0.0000178590 0.0009107457 -0.0048445424 + -0.0005115990 -0.0015816512 0.0032284786 + -0.0002309238 -0.0000584100 -0.0018758126 + -0.0007622805 -0.0003081275 0.0011321106 + 0.0010278865 0.0000394611 0.0010581125 + -0.0002149764 -0.0001839842 -0.0009381258 + 0.0003270513 0.0007116456 0.0001194071 + 0.0002737638 0.0007056672 0.0005818211 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.896828e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0458976907 -9.450e-05 N 1.548e-03 N 3.258e-03 N 6.915e-03 N 1.030e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0757 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5818e-01 4.1928e-01 3.5161e-01 ... 2.2695e-02 6.3104e-06 -9.2918e-02 +-=# Hessian smallest eigenvalue is -9.29177e-02, adding 9.30177e-02 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.7006e-03, Expected Delta-E: -6.9530e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.15e-03 <<< + >>> Purifying P... IDMP = 1.18e-05 <<< + >>> Purifying P... IDMP = 2.39e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008464604 -155.0459586423 25.9994804294 -14.9622712404 -155.0459586423 0.04 + 2 0.0002133298 -0.0000115377 25.9994805015 -14.9619625226 -155.0459701800 0.03 + 3 0.0001268228 -0.0000007531 25.9994804898 -14.9623052003 -155.0459709331 0.03 + 4 0.0000484502 -0.0000000913 25.9994803924 -14.9620445549 -155.0459710244 0.03 + 5 0.0000072016 -0.0000000190 25.9994803901 -14.9621049459 -155.0459710433 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0459710433 a.u. +CENTER OF MASS: {-0.103661, -0.601251, -0.127475} ANGS +DIPOLE MOMENT: {-0.465118, 1.658686, -0.821095} (|D| = 1.908342) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000308192 -0.0001165806 0.0026135248 + 0.0002521729 0.0007267630 -0.0034783856 + -0.0003261203 -0.0009818650 0.0024919637 + -0.0002934701 -0.0000378893 -0.0021307611 + -0.0004420629 -0.0007921935 0.0003994462 + 0.0004972755 0.0006493240 0.0003431299 + 0.0002268281 0.0002293663 -0.0002361614 + -0.0000516042 -0.0001424524 -0.0002066097 + 0.0001678001 0.0004655310 0.0002038546 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.150847e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0459710433 -7.335e-05 N 7.347e-04 N 1.276e-03 N 3.701e-03 N 4.831e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0550 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.5021e+02 5.3767e-01 4.0937e-01 ... 3.6978e-02 2.2990e-02 5.9905e-06 +-=# Hessian smallest eigenvalue is 5.99050e-06, adding 9.40095e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 8.9267e-03, Expected Delta-E: -6.4462e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9290 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.18e-03 <<< + >>> Purifying P... IDMP = 1.99e-05 <<< + >>> Purifying P... IDMP = 5.07e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026682523 -155.0459556970 25.9994920273 -14.9627079700 -155.0459556970 0.04 + 2 0.0007629189 -0.0000801257 25.9994928968 -14.9629454580 -155.0460358227 0.03 + 3 0.0001254370 -0.0000059644 25.9994929250 -14.9627786537 -155.0460417871 0.03 + 4 0.0000700413 -0.0000001994 25.9994928980 -14.9628982156 -155.0460419865 0.03 + 5 0.0000174592 -0.0000000843 25.9994930203 -14.9628720649 -155.0460420708 0.03 + 6 0.0000059811 -0.0000000112 25.9994928870 -14.9628475230 -155.0460420820 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0460420820 a.u. +CENTER OF MASS: {-0.103784, -0.601595, -0.124372} ANGS +DIPOLE MOMENT: {-0.468749, 1.658359, -0.827493} (|D| = 1.911708) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002453264 -0.0001353457 0.0033012474 + -0.0001457087 0.0005383385 -0.0038200043 + -0.0002735677 -0.0010670203 0.0027157526 + -0.0002856347 -0.0000899156 -0.0031379634 + -0.0004220396 -0.0000131419 0.0008359755 + 0.0005993578 -0.0001844431 0.0007382463 + -0.0000710336 -0.0000335763 -0.0008602044 + 0.0000960192 0.0001409338 -0.0004735097 + 0.0002572839 0.0008441685 0.0007004622 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.941455e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0460420820 -7.104e-05 N 9.840e-04 N 1.787e-03 N 8.927e-03 N 1.639e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1020 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.5013e+02 5.3816e-01 4.0997e-01 ... 2.3455e-02 1.9153e-02 6.1014e-06 +-=# Hessian smallest eigenvalue is 6.10139e-06, adding 9.38986e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.2329e-03, Expected Delta-E: -3.6962e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.02e-03 <<< + >>> Purifying P... IDMP = 1.11e-05 <<< + >>> Purifying P... IDMP = 2.33e-10 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026443887 -155.0459761976 25.9995143439 -14.9628134875 -155.0459761976 0.04 + 2 0.0007182522 -0.0001040345 25.9995143526 -14.9626330988 -155.0460802321 0.03 + 3 0.0002239586 -0.0000074940 25.9995143058 -14.9629174859 -155.0460877260 0.03 + 4 0.0001165215 -0.0000002428 25.9995139416 -14.9625996126 -155.0460879688 0.03 + 5 0.0000140133 -0.0000001089 25.9995139555 -14.9627542431 -155.0460880778 0.03 + 6 0.0000048649 -0.0000000318 25.9995139739 -14.9627224973 -155.0460881096 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0460881096 a.u. +CENTER OF MASS: {-0.104092, -0.602179, -0.119946} ANGS +DIPOLE MOMENT: {-0.468372, 1.652516, -0.842753} (|D| = 1.913221) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003223610 -0.0001324412 0.0041252173 + -0.0000203999 0.0006138618 -0.0038533704 + -0.0003846251 -0.0012055109 0.0027283106 + -0.0003348566 -0.0001336176 -0.0037324060 + -0.0003746484 0.0002743448 0.0008300450 + 0.0006134612 -0.0004619449 0.0007767226 + -0.0001991716 -0.0000620431 -0.0010503438 + 0.0001505400 0.0003891453 -0.0005182433 + 0.0002273343 0.0007182107 0.0006940693 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.188087e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0460881096 -4.603e-05 N 1.034e-03 N 1.680e-03 N 5.233e-03 N 9.361e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2453 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.4980e+02 5.3828e-01 4.1738e-01 ... 2.3155e-02 5.7376e-03 6.0435e-06 +-=# Hessian smallest eigenvalue is 6.04353e-06, adding 9.39565e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 7.8743e-03, Expected Delta-E: -4.2590e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9291 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.61e-03 <<< + >>> Purifying P... IDMP = 7.64e-05 <<< + >>> Purifying P... IDMP = 1.27e-08 <<< + >>> Purifying P... IDMP = 1.78e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0064751238 -155.0452874194 25.9995616078 -14.9625333204 -155.0452874194 0.04 + 2 0.0021967911 -0.0007883660 25.9995591999 -14.9615919978 -155.0460757854 0.03 + 3 0.0009421778 -0.0000549848 25.9995590273 -14.9629622062 -155.0461307702 0.03 + 4 0.0002874725 -0.0000034773 25.9995579469 -14.9617516893 -155.0461342475 0.03 + 5 0.0000308428 -0.0000006779 25.9995579103 -14.9621510845 -155.0461349254 0.03 + 6 0.0000120928 -0.0000000178 25.9995578578 -14.9620780427 -155.0461349431 0.03 + 7 0.0000024379 +0.0000000316 25.9995578926 -14.9621030522 -155.0461349115 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461349115 a.u. +CENTER OF MASS: {-0.105232, -0.603453, -0.107337} ANGS +DIPOLE MOMENT: {-0.461569, 1.630592, -0.893125} (|D| = 1.915607) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001843046 -0.0001198518 0.0063161098 + 0.0004689806 0.0011139003 -0.0045643911 + -0.0005336884 -0.0013404862 0.0030855623 + -0.0003271079 -0.0002247081 -0.0048141034 + -0.0001771396 0.0005573166 0.0003721094 + 0.0004117286 -0.0006016008 0.0004562132 + -0.0002623555 -0.0002221633 -0.0008877956 + 0.0001207820 0.0004784819 -0.0003732564 + 0.0001144949 0.0003591084 0.0004095535 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.509552e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0461349115 -4.680e-05 N 7.806e-04 N 1.245e-03 N 7.874e-03 N 1.362e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0989 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.4970e+02 5.3817e-01 4.2054e-01 ... 2.3130e-02 4.8801e-03 6.8179e-06 +-=# Hessian smallest eigenvalue is 6.81789e-06, adding 9.31821e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.8177e-03, Expected Delta-E: -1.6285e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9292 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.84e-03 <<< + >>> Purifying P... IDMP = 5.86e-06 <<< + >>> Purifying P... IDMP = 7.82e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015997818 -155.0461026824 25.9995617948 -14.9619130130 -155.0461026824 0.04 + 2 0.0005326180 -0.0000496881 25.9995606492 -14.9615941949 -155.0461523705 0.03 + 3 0.0002762768 -0.0000033821 25.9995606395 -14.9619794396 -155.0461557526 0.03 + 4 0.0000755009 -0.0000002238 25.9995603173 -14.9616494404 -155.0461559765 0.03 + 5 0.0000092608 -0.0000000433 25.9995602943 -14.9617486929 -155.0461560197 0.03 + 6 0.0000023797 -0.0000002085 25.9995603211 -14.9617351539 -155.0461562282 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461562282 a.u. +CENTER OF MASS: {-0.105588, -0.603561, -0.105007} ANGS +DIPOLE MOMENT: {-0.457957, 1.622585, -0.906720} (|D| = 1.914327) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000545270 -0.0001400164 0.0066846397 + 0.0006718748 0.0013575910 -0.0050304593 + -0.0005795800 -0.0012671948 0.0031604824 + -0.0002551471 -0.0002334068 -0.0047534131 + -0.0000779778 0.0003183861 0.0001513257 + 0.0002486639 -0.0003089498 0.0001885005 + -0.0001846062 -0.0001323067 -0.0004250520 + 0.0000643383 0.0002864854 -0.0001499904 + 0.0000579102 0.0001194191 0.0001739623 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.527705e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0461562282 -2.132e-05 N 4.071e-04 N 7.340e-04 N 1.818e-03 N 3.024e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3089 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.4967e+02 5.3806e-01 4.1237e-01 ... 2.2784e-02 4.9316e-03 6.8287e-06 +-=# Hessian smallest eigenvalue is 6.82872e-06, adding 9.31713e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.9741e-03, Expected Delta-E: -1.2026e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9295 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.88e-03 <<< + >>> Purifying P... IDMP = 5.70e-06 <<< + >>> Purifying P... IDMP = 6.11e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015456366 -155.0461239042 25.9995590374 -14.9615919751 -155.0461239042 0.04 + 2 0.0003781356 -0.0000407675 25.9995582986 -14.9613694229 -155.0461646716 0.03 + 3 0.0002249636 -0.0000028188 25.9995583235 -14.9616311485 -155.0461674904 0.03 + 4 0.0000751288 -0.0000001182 25.9995580460 -14.9613747675 -155.0461676086 0.03 + 5 0.0000101469 -0.0000000336 25.9995580642 -14.9614761681 -155.0461676422 0.03 + 6 0.0000027220 +0.0000001055 25.9995580459 -14.9614626362 -155.0461675366 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461675366 a.u. +CENTER OF MASS: {-0.105875, -0.603493, -0.103928} ANGS +DIPOLE MOMENT: {-0.455825, 1.614719, -0.917624} (|D| = 1.912362) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000890207 -0.0000939794 0.0068407546 + 0.0007742132 0.0015125744 -0.0056688915 + -0.0005134942 -0.0010645322 0.0033062937 + -0.0001516641 -0.0002326697 -0.0045186099 + 0.0000245616 -0.0000715250 -0.0000669091 + 0.0000116361 0.0001091758 -0.0001118503 + -0.0000491683 -0.0000411461 0.0001524180 + -0.0000078170 -0.0000798252 0.0001225657 + 0.0000007541 -0.0000380663 -0.0000557736 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0461675366 -1.131e-05 N 1.277e-04 Y 1.507e-04 Y 2.974e-03 N 5.668e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9403 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.4970e+02 5.3807e-01 4.1408e-01 ... 2.1480e-02 4.4887e-03 6.8984e-06 +-=# Hessian smallest eigenvalue is 6.89842e-06, adding 9.31016e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.5297e-04, Expected Delta-E: -4.6211e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9292 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.08e-03 <<< + >>> Purifying P... IDMP = 2.04e-06 <<< + >>> Purifying P... IDMP = 9.96e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0011752848 -155.0461542932 25.9995604128 -14.9614338544 -155.0461542932 0.04 + 2 0.0003139365 -0.0000176489 25.9995607123 -14.9613718749 -155.0461719421 0.03 + 3 0.0000937847 -0.0000012956 25.9995607585 -14.9614589239 -155.0461732376 0.03 + 4 0.0000470927 -0.0000000475 25.9995607152 -14.9613450317 -155.0461732851 0.03 + 5 0.0000051264 -0.0000000222 25.9995607310 -14.9614075650 -155.0461733073 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461733073 a.u. +CENTER OF MASS: {-0.106005, -0.603509, -0.102944} ANGS +DIPOLE MOMENT: {-0.456638, 1.610771, -0.923629} (|D| = 1.912117) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000631043 -0.0000468249 0.0070378771 + 0.0007769447 0.0015440401 -0.0058502645 + -0.0005063176 -0.0010430903 0.0033532889 + -0.0001456066 -0.0002670115 -0.0045621524 + 0.0000477527 -0.0001052721 -0.0001252199 + -0.0000400895 0.0001422579 -0.0001750357 + -0.0000341902 -0.0000127302 0.0002608166 + -0.0000135378 -0.0001349378 0.0001693839 + -0.0000218465 -0.0000764276 -0.0001086943 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0461733073 -5.771e-06 N 2.098e-04 Y 2.606e-04 Y 6.530e-04 Y 1.038e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.2488 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.4974e+02 5.3823e-01 4.1502e-01 ... 1.1007e-02 2.5879e-03 7.0815e-06 +-=# Hessian smallest eigenvalue is 7.08148e-06, adding 9.29185e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.8660e-03, Expected Delta-E: -8.7259e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9289 (1032 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.42e-03 <<< + >>> Purifying P... IDMP = 3.61e-05 <<< + >>> Purifying P... IDMP = 2.90e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0049687120 -155.0458718663 25.9995516743 -14.9613463767 -155.0458718663 0.04 + 2 0.0012694908 -0.0002916101 25.9995537357 -14.9611984016 -155.0461634764 0.03 + 3 0.0002612482 -0.0000215663 25.9995543257 -14.9614286256 -155.0461850428 0.03 + 4 0.0001618588 -0.0000005441 25.9995542758 -14.9610749600 -155.0461855869 0.03 + 5 0.0000200670 -0.0000001411 25.9995543262 -14.9612956582 -155.0461857280 0.03 + 6 0.0000089603 +0.0000004050 25.9995543619 -14.9612682484 -155.0461853230 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461853230 a.u. +CENTER OF MASS: {-0.106181, -0.603412, -0.100755} ANGS +DIPOLE MOMENT: {-0.465391, 1.596208, -0.941477} (|D| = 1.910719) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001059392 0.0001307341 0.0074138603 + 0.0006887786 0.0015517206 -0.0062210018 + -0.0004665603 -0.0010081123 0.0034357306 + -0.0001848811 -0.0003732190 -0.0046609722 + 0.0000926769 -0.0001737841 -0.0001976574 + -0.0001681922 0.0001801813 -0.0002609970 + 0.0000266893 0.0000759038 0.0004663147 + -0.0000045582 -0.0002190426 0.0002342603 + -0.0000898914 -0.0001643818 -0.0002095389 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0461853230 -1.202e-05 N 3.621e-04 N 4.995e-04 N 1.866e-03 N 3.709e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3770 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.4975e+02 5.3824e-01 4.1479e-01 ... 9.4928e-03 1.8663e-03 6.9059e-06 +-=# Hessian smallest eigenvalue is 6.90591e-06, adding 9.30941e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5647e-03, Expected Delta-E: -4.8283e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.27e-03 <<< + >>> Purifying P... IDMP = 2.00e-05 <<< + >>> Purifying P... IDMP = 8.60e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038629308 -155.0460097114 25.9995253084 -14.9613153307 -155.0460097114 0.04 + 2 0.0009410653 -0.0001687296 25.9995275448 -14.9613500592 -155.0461784410 0.03 + 3 0.0001212629 -0.0000125055 25.9995281714 -14.9613701727 -155.0461909466 0.03 + 4 0.0000669806 -0.0000003086 25.9995281940 -14.9613019837 -155.0461912552 0.03 + 5 0.0000200927 -0.0000000735 25.9995283452 -14.9613687288 -155.0461913287 0.03 + 6 0.0000082490 +0.0000001356 25.9995283380 -14.9613384194 -155.0461911930 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461911930 a.u. +CENTER OF MASS: {-0.105974, -0.603211, -0.099658} ANGS +DIPOLE MOMENT: {-0.474899, 1.585958, -0.952064} (|D| = 1.909769) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002431577 0.0002010815 0.0076658032 + 0.0006276473 0.0015071723 -0.0062582022 + -0.0004267224 -0.0009953929 0.0035097273 + -0.0002682618 -0.0004196283 -0.0048130560 + 0.0001061174 -0.0001091459 -0.0002077666 + -0.0001938923 0.0001009401 -0.0002333799 + 0.0000425680 0.0000436597 0.0003583483 + -0.0000196527 -0.0001705045 0.0001820451 + -0.0001109607 -0.0001581789 -0.0002035171 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0461911930 -5.870e-06 N 3.186e-04 N 5.430e-04 N 1.565e-03 N 3.080e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2158 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 1.4966e+02 5.3815e-01 4.1437e-01 ... 8.5394e-03 1.9827e-03 6.7435e-06 +-=# Hessian smallest eigenvalue is 6.74346e-06, adding 9.32565e-05 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.3999e-04, Expected Delta-E: -1.3439e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.77e-04 <<< + >>> Purifying P... IDMP = 1.13e-06 <<< + >>> Purifying P... IDMP = 2.37e-12 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010251343 -155.0461828317 25.9995127049 -14.9613932943 -155.0461828317 0.04 + 2 0.0001968625 -0.0000086101 25.9995133308 -14.9614697775 -155.0461914418 0.03 + 3 0.0000409357 -0.0000006782 25.9995136677 -14.9613875343 -155.0461921200 0.03 + 4 0.0000366179 -0.0000000281 25.9995137951 -14.9614768328 -155.0461921480 0.03 + 5 0.0000042174 +0.0000000259 25.9995136763 -14.9614319627 -155.0461921222 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0461921222 a.u. +CENTER OF MASS: {-0.105657, -0.603027, -0.100007} ANGS +DIPOLE MOMENT: {-0.478256, 1.584202, -0.952219} (|D| = 1.909227) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002715533 0.0001717102 0.0075992484 + 0.0006096329 0.0014593789 -0.0061425530 + -0.0004297009 -0.0009601748 0.0035028782 + -0.0003078305 -0.0004140841 -0.0048345530 + 0.0000943232 -0.0000443919 -0.0001471455 + -0.0001473376 0.0000342920 -0.0001611573 + 0.0000124202 0.0000030580 0.0002211084 + -0.0000106514 -0.0000955464 0.0001142028 + -0.0000924104 -0.0001542337 -0.0001520275 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0461921222 -9.291e-07 Y 2.236e-04 Y 4.105e-04 Y 6.400e-04 Y 1.198e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0461921222 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 43/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 6.841691 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.263e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397500e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0461921222 - - 2.236e-04 Y 4.105e-04 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7006e-02, Expected Delta-E: -3.4420e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.74e-03 <<< + >>> Purifying P... IDMP = 5.71e-05 <<< + >>> Purifying P... IDMP = 7.17e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0035936381 -155.0464014177 25.9995830282 -14.9614388898 -155.0464014177 0.04 + 2 0.0009823383 -0.0002087291 25.9995815807 -14.9615630364 -155.0466101469 0.03 + 3 0.0001983112 -0.0000152718 25.9995810507 -14.9615331195 -155.0466254187 0.03 + 4 0.0000892782 -0.0000005081 25.9995810085 -14.9615654496 -155.0466259268 0.03 + 5 0.0000307214 -0.0000000483 25.9995810133 -14.9615225667 -155.0466259751 0.03 + 6 0.0000076019 -0.0000000047 25.9995810085 -14.9615533012 -155.0466259798 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0466259798 a.u. +CENTER OF MASS: {-0.105849, -0.604166, -0.102512} ANGS +DIPOLE MOMENT: {-0.470809, 1.603911, -0.927367} (|D| = 1.911596) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000287699 0.0004892518 0.0040366679 + 0.0004714569 0.0001120616 -0.0019077745 + -0.0002021604 -0.0004160838 0.0018237775 + -0.0002108463 -0.0003381851 -0.0033363766 + -0.0001939356 -0.0006533192 0.0001182828 + 0.0000179143 0.0008279138 0.0000113641 + 0.0005809044 0.0008927669 0.0000697271 + -0.0003978397 -0.0008031538 -0.0007062617 + -0.0000367207 -0.0001112534 -0.0001094073 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.486501e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0466259798 -4.348e-04 N 8.775e-04 N 1.477e-03 N 1.725e-02 N 2.993e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2632 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5430e-01 4.1592e-01 3.4697e-01 ... 4.9941e-02 2.3002e-02 7.2407e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4675e-02, Expected Delta-E: -2.5056e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.54e-03 <<< + >>> Purifying P... IDMP = 1.62e-05 <<< + >>> Purifying P... IDMP = 4.81e-10 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0033671975 -155.0467763440 25.9996312474 -14.9617903911 -155.0467763440 0.04 + 2 0.0010016758 -0.0001248144 25.9996296466 -14.9620525381 -155.0469011584 0.03 + 3 0.0002019375 -0.0000097477 25.9996290872 -14.9617336638 -155.0469109062 0.03 + 4 0.0001373746 -0.0000002703 25.9996290929 -14.9621096979 -155.0469111765 0.03 + 5 0.0000148446 -0.0000001272 25.9996290505 -14.9619154889 -155.0469113037 0.03 + 6 0.0000042675 -0.0000000452 25.9996290796 -14.9619196073 -155.0469113489 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0469113489 a.u. +CENTER OF MASS: {-0.105957, -0.604250, -0.104853} ANGS +DIPOLE MOMENT: {-0.464270, 1.611318, -0.915824} (|D| = 1.910661) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000307363 0.0003467596 0.0026725424 + 0.0002321070 0.0000434541 -0.0019225943 + -0.0002740350 -0.0007542369 0.0019630852 + -0.0002914536 -0.0003527788 -0.0026761031 + -0.0004114698 -0.0005854645 0.0005205380 + 0.0004858042 0.0008120438 0.0003345830 + 0.0004180336 0.0007802470 -0.0003164528 + -0.0002170485 -0.0004747885 -0.0007184283 + 0.0000887997 0.0001847647 0.0001428290 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.152036e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0469113489 -2.854e-04 N 8.754e-04 N 1.232e-03 N 1.468e-02 N 2.389e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1389 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5972e-01 4.1702e-01 3.7694e-01 ... 4.9812e-02 2.3056e-02 1.3011e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.6169e-02, Expected Delta-E: -2.1248e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.66e-03 <<< + >>> Purifying P... IDMP = 2.72e-05 <<< + >>> Purifying P... IDMP = 1.14e-09 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0037026638 -155.0469847921 25.9996547227 -14.9621390645 -155.0469847921 0.04 + 2 0.0011755879 -0.0001431405 25.9996528392 -14.9623987808 -155.0471279326 0.03 + 3 0.0002548524 -0.0000112133 25.9996521715 -14.9619572472 -155.0471391459 0.03 + 4 0.0001625665 -0.0000003504 25.9996522212 -14.9624437359 -155.0471394964 0.03 + 5 0.0000112846 -0.0000001738 25.9996522014 -14.9622211941 -155.0471396702 0.03 + 6 0.0000042454 +0.0000001307 25.9996522057 -14.9622170928 -155.0471395395 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0471395395 a.u. +CENTER OF MASS: {-0.105603, -0.603000, -0.107102} ANGS +DIPOLE MOMENT: {-0.459848, 1.608747, -0.913226} (|D| = 1.906177) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001703072 0.0000596962 0.0036550359 + 0.0001489802 0.0009027144 -0.0046520855 + -0.0005155955 -0.0013770786 0.0031508008 + -0.0004694853 -0.0004810730 -0.0030414000 + -0.0003975981 -0.0000441793 0.0007085314 + 0.0007981448 0.0002461741 0.0005675363 + -0.0000696017 0.0000771936 -0.0005122409 + 0.0001715810 0.0003025150 -0.0001396728 + 0.0001632659 0.0003140433 0.0002634954 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.124970e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0471395395 -2.282e-04 N 8.698e-04 N 1.856e-03 N 1.617e-02 N 2.422e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0739 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.6027e-01 4.1694e-01 3.9425e-01 ... 4.7092e-02 2.3046e-02 1.0910e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 1.0266e-02, Expected Delta-E: -1.1803e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.32e-03 <<< + >>> Purifying P... IDMP = 1.43e-05 <<< + >>> Purifying P... IDMP = 3.39e-10 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0024732190 -155.0471969342 25.9996688850 -14.9622184695 -155.0471969342 0.04 + 2 0.0007483939 -0.0000617149 25.9996682086 -14.9622391268 -155.0472586491 0.03 + 3 0.0001323937 -0.0000048873 25.9996678153 -14.9621065171 -155.0472635364 0.03 + 4 0.0000915128 -0.0000000876 25.9996677431 -14.9622969125 -155.0472636239 0.03 + 5 0.0000036756 -0.0000000689 25.9996677764 -14.9621821300 -155.0472636928 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0472636928 a.u. +CENTER OF MASS: {-0.104976, -0.601767, -0.108311} ANGS +DIPOLE MOMENT: {-0.460383, 1.607498, -0.909560} (|D| = 1.903498) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003259220 0.0001755782 0.0052097379 + 0.0003207903 0.0013456512 -0.0056635413 + -0.0005738752 -0.0013382681 0.0034660070 + -0.0005004296 -0.0006063209 -0.0037218002 + -0.0001864555 0.0001281500 0.0003963689 + 0.0004775702 -0.0000045951 0.0003352160 + -0.0001458604 -0.0001638586 -0.0002400315 + 0.0001694509 0.0003190552 0.0001083834 + 0.0001128830 0.0001446085 0.0001096549 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.894318e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0472636928 -1.242e-04 N 5.654e-04 N 1.134e-03 N 1.027e-02 N 1.684e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0519 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5740e-01 4.1666e-01 3.6299e-01 ... 3.8805e-02 2.2782e-02 9.9233e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.3771e-03, Expected Delta-E: -6.7233e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9285 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.27e-03 <<< + >>> Purifying P... IDMP = 5.99e-06 <<< + >>> Purifying P... IDMP = 5.41e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013434489 -155.0473085618 25.9996788616 -14.9621360559 -155.0473085618 0.04 + 2 0.0003823036 -0.0000212068 25.9996790201 -14.9621489640 -155.0473297686 0.03 + 3 0.0000784911 -0.0000015823 25.9996789091 -14.9620979183 -155.0473313510 0.03 + 4 0.0000465604 -0.0000000475 25.9996789706 -14.9621748941 -155.0473313985 0.03 + 5 0.0000074934 -0.0000000194 25.9996789356 -14.9621197314 -155.0473314179 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0473314179 a.u. +CENTER OF MASS: {-0.104314, -0.601077, -0.109006} ANGS +DIPOLE MOMENT: {-0.464641, 1.608480, -0.904404} (|D| = 1.902905) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004372732 0.0004521071 0.0062685830 + 0.0004729604 0.0013843940 -0.0055751303 + -0.0005217349 -0.0011444867 0.0032884362 + -0.0004999828 -0.0007024003 -0.0041774158 + -0.0000159237 0.0000771850 0.0000499778 + 0.0001008165 -0.0000500925 0.0000392673 + -0.0000805185 -0.0001174961 -0.0000026218 + 0.0000514276 0.0000805214 0.0001016475 + 0.0000556840 0.0000202692 0.0000072563 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.148324e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0473314179 -6.773e-05 N 1.446e-04 Y 1.998e-04 Y 5.377e-03 N 9.134e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0073 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5713e-01 4.1686e-01 3.5498e-01 ... 3.4375e-02 2.1984e-02 9.7389e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.0005e-03, Expected Delta-E: -3.8056e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.57e-04 <<< + >>> Purifying P... IDMP = 1.38e-06 <<< + >>> Purifying P... IDMP = 3.20e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006750564 -155.0473654114 25.9996837017 -14.9620982605 -155.0473654114 0.04 + 2 0.0001762886 -0.0000047610 25.9996841454 -14.9621506362 -155.0473701725 0.03 + 3 0.0000442056 -0.0000003228 25.9996841967 -14.9620903715 -155.0473704953 0.03 + 4 0.0000278429 -0.0000000090 25.9996842349 -14.9621572778 -155.0473705042 0.03 + 5 0.0000039594 -0.0000000728 25.9996843306 -14.9621224484 -155.0473705770 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0473705770 a.u. +CENTER OF MASS: {-0.103893, -0.600898, -0.109504} ANGS +DIPOLE MOMENT: {-0.468633, 1.609683, -0.900599} (|D| = 1.903096) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004567518 0.0005451086 0.0063809362 + 0.0004991712 0.0012941256 -0.0052736710 + -0.0004794419 -0.0010573248 0.0031260539 + -0.0004980936 -0.0007219305 -0.0042116026 + 0.0000198685 0.0000184383 -0.0000363114 + 0.0000047622 -0.0000186919 -0.0000461570 + -0.0000362225 -0.0000375142 0.0000378083 + 0.0000046709 -0.0000135071 0.0000399800 + 0.0000285305 -0.0000087018 -0.0000170350 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.969385e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0473705770 -3.916e-05 N 4.841e-05 Y 6.727e-05 Y 2.000e-03 N 3.098e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0290 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5803e-01 4.1712e-01 3.6781e-01 ... 2.6848e-02 1.6429e-02 1.0785e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.0383e-03, Expected Delta-E: -2.2983e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.08e-03 <<< + >>> Purifying P... IDMP = 1.57e-06 <<< + >>> Purifying P... IDMP = 7.22e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0006959445 -155.0473893604 25.9996808378 -14.9621118649 -155.0473893604 0.04 + 2 0.0001571049 -0.0000042911 25.9996815274 -14.9621675948 -155.0473936516 0.03 + 3 0.0000345317 -0.0000002910 25.9996817535 -14.9621109984 -155.0473939425 0.03 + 4 0.0000270517 -0.0000000229 25.9996818332 -14.9621738775 -155.0473939654 0.03 + 5 0.0000037025 +0.0000000364 25.9996817642 -14.9621409675 -155.0473939291 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0473939291 a.u. +CENTER OF MASS: {-0.103377, -0.600732, -0.110013} ANGS +DIPOLE MOMENT: {-0.474115, 1.610097, -0.897367} (|D| = 1.903277) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004646189 0.0005884363 0.0063547675 + 0.0004942339 0.0012156547 -0.0050924914 + -0.0004302426 -0.0010003013 0.0030344977 + -0.0005025536 -0.0007286578 -0.0041881133 + 0.0000270162 -0.0000163426 -0.0000594642 + -0.0000304795 0.0000052362 -0.0000732461 + -0.0000075495 0.0000060056 0.0000426059 + -0.0000186965 -0.0000594120 -0.0000029205 + 0.0000036541 -0.0000106119 -0.0000156358 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.231661e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0473939291 -2.335e-05 N 8.290e-05 Y 1.574e-04 Y 1.038e-03 Y 1.518e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0161 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5799e-01 4.1665e-01 3.7853e-01 ... 2.4660e-02 9.1384e-03 1.1172e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.7507e-04, Expected Delta-E: -1.4036e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.14e-03 <<< + >>> Purifying P... IDMP = 1.71e-06 <<< + >>> Purifying P... IDMP = 4.61e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008153246 -155.0474020726 25.9996720790 -14.9621325620 -155.0474020726 0.04 + 2 0.0001789785 -0.0000055363 25.9996728554 -14.9621917066 -155.0474076089 0.03 + 3 0.0000371488 -0.0000003772 25.9996731252 -14.9621321945 -155.0474079861 0.03 + 4 0.0000300934 +0.0000000042 25.9996731364 -14.9622005205 -155.0474079819 0.03 + 5 0.0000038137 -0.0000000097 25.9996731477 -14.9621640950 -155.0474079916 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474079916 a.u. +CENTER OF MASS: {-0.102779, -0.600525, -0.110552} ANGS +DIPOLE MOMENT: {-0.480417, 1.609711, -0.894836} (|D| = 1.903339) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004782149 0.0005934342 0.0062765073 + 0.0004697763 0.0011753728 -0.0050342415 + -0.0003902629 -0.0009832173 0.0030028415 + -0.0005104050 -0.0007308510 -0.0041413840 + 0.0000188010 -0.0000280538 -0.0000442593 + -0.0000260313 0.0000126649 -0.0000598342 + -0.0000006883 0.0000245782 0.0000289381 + -0.0000193471 -0.0000553192 -0.0000199211 + -0.0000200563 -0.0000086062 -0.0000086514 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.570359e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0474079916 -1.406e-05 N 7.906e-05 Y 1.343e-04 Y 5.751e-04 Y 8.088e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0019 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5748e-01 4.1686e-01 3.6344e-01 ... 2.3729e-02 6.1033e-03 1.1754e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.3399e-04, Expected Delta-E: -8.5056e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.67e-04 <<< + >>> Purifying P... IDMP = 7.73e-07 <<< + >>> Purifying P... IDMP = 9.45e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007299516 -155.0474125602 25.9996625588 -14.9621631939 -155.0474125602 0.04 + 2 0.0001640186 -0.0000038378 25.9996630683 -14.9622070880 -155.0474163980 0.03 + 3 0.0000303358 -0.0000002556 25.9996632188 -14.9621620584 -155.0474166536 0.03 + 4 0.0000234906 -0.0000000040 25.9996632577 -14.9622156935 -155.0474166577 0.03 + 5 0.0000027279 -0.0000000146 25.9996632828 -14.9621865156 -155.0474166722 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474166722 a.u. +CENTER OF MASS: {-0.102330, -0.600332, -0.110932} ANGS +DIPOLE MOMENT: {-0.484600, 1.608816, -0.893920} (|D| = 1.903212) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004900267 0.0005695863 0.0061891941 + 0.0004363448 0.0011849619 -0.0051007008 + -0.0003712278 -0.0010006998 0.0030358317 + -0.0005186871 -0.0007308158 -0.0040936587 + 0.0000036051 -0.0000151130 -0.0000082835 + 0.0000005010 0.0000031463 -0.0000225215 + -0.0000087141 0.0000085715 0.0000083400 + -0.0000030065 -0.0000215200 -0.0000091667 + -0.0000288427 0.0000018865 0.0000009685 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.561537e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0474166722 -8.681e-06 N 3.336e-05 Y 3.949e-05 Y 4.340e-04 Y 7.921e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0206 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5729e-01 4.1719e-01 3.5747e-01 ... 2.1633e-02 5.1091e-03 1.2651e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.2793e-04, Expected Delta-E: -5.0718e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.65e-04 <<< + >>> Purifying P... IDMP = 9.07e-08 <<< + >>> Purifying P... IDMP = 1.59e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0003569546 -155.0474208129 25.9996586938 -14.9621881209 -155.0474208129 0.04 + 2 0.0000867446 -0.0000008494 25.9996587753 -14.9621970310 -155.0474216623 0.03 + 3 0.0000132689 -0.0000000848 25.9996588713 -14.9621881804 -155.0474217471 0.03 + 4 0.0000050015 +0.0000000620 25.9996588348 -14.9621995072 -155.0474216852 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474216852 a.u. +CENTER OF MASS: {-0.102206, -0.600240, -0.111011} ANGS +DIPOLE MOMENT: {-0.485062, 1.608190, -0.894459} (|D| = 1.903055) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004987381 0.0005515686 0.0061534731 + 0.0004210157 0.0012090204 -0.0051628417 + -0.0003789040 -0.0010206679 0.0030641158 + -0.0005228048 -0.0007334243 -0.0040718189 + -0.0000039602 -0.0000010990 0.0000105163 + 0.0000170891 -0.0000072043 -0.0000018210 + -0.0000158947 -0.0000050703 0.0000004188 + 0.0000072644 0.0000023277 0.0000043590 + -0.0000225466 0.0000045456 0.0000035980 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0474216852 -5.013e-06 N 1.687e-05 Y 2.958e-05 Y 4.279e-04 Y 6.929e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9884 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5747e-01 4.1627e-01 3.6589e-01 ... 1.4993e-02 4.2619e-03 1.4158e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.8269e-04, Expected Delta-E: -3.0672e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.97e-04 <<< + >>> Purifying P... IDMP = 5.96e-08 <<< + >>> Purifying P... IDMP = 2.25e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0002236925 -155.0474243726 25.9996559818 -14.9622008854 -155.0474243726 0.04 + 2 0.0000580763 -0.0000005247 25.9996559989 -14.9621783650 -155.0474248973 0.03 + 3 0.0000191366 -0.0000000332 25.9996559493 -14.9622103985 -155.0474249305 0.03 + 4 0.0000085023 +0.0000000868 25.9996558789 -14.9621801071 -155.0474248436 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474248436 a.u. +CENTER OF MASS: {-0.102191, -0.600193, -0.110945} ANGS +DIPOLE MOMENT: {-0.484284, 1.607555, -0.895510} (|D| = 1.902815) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005025652 0.0005462029 0.0061434046 + 0.0004139538 0.0012339468 -0.0051845995 + -0.0003891534 -0.0010339260 0.0030803834 + -0.0005238565 -0.0007363648 -0.0040633352 + -0.0000058359 0.0000047476 0.0000135170 + 0.0000203428 -0.0000137347 0.0000053868 + -0.0000140846 -0.0000121983 -0.0000006730 + 0.0000087656 0.0000079131 0.0000077459 + -0.0000126974 0.0000034126 -0.0000018267 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0474248436 -3.158e-06 N 2.157e-05 Y 3.326e-05 Y 3.827e-04 Y 8.088e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0297 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5762e-01 4.1681e-01 3.6664e-01 ... 9.9786e-03 4.6251e-03 1.4523e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.6104e-04, Expected Delta-E: -1.8541e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.18e-04 <<< + >>> Purifying P... IDMP = 6.93e-08 <<< + >>> Purifying P... IDMP = 2.73e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0000919722 -155.0474262954 25.9996560268 -14.9621830037 -155.0474262954 0.04 + 2 0.0000225385 -0.0000001873 25.9996558478 -14.9621946252 -155.0474264827 0.03 + 3 0.0000080788 +0.0000000173 25.9996557418 -14.9621787941 -155.0474264654 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474264654 a.u. +CENTER OF MASS: {-0.102275, -0.600211, -0.110811} ANGS +DIPOLE MOMENT: {-0.482847, 1.607328, -0.896471} (|D| = 1.902709) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005030268 0.0005521208 0.0061467805 + 0.0004219046 0.0012262826 -0.0051712520 + -0.0004073000 -0.0010338346 0.0030745954 + -0.0005241627 -0.0007384372 -0.0040633543 + -0.0000049738 0.0000045400 0.0000083230 + 0.0000166678 -0.0000135704 -0.0000010937 + -0.0000101342 -0.0000068365 0.0000004538 + 0.0000038986 0.0000061140 0.0000055864 + 0.0000010753 0.0000036244 -0.0000000335 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0474264654 -1.622e-06 N 1.348e-05 Y 2.041e-05 Y 2.610e-04 Y 5.845e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8747 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5799e-01 4.1688e-01 3.5710e-01 ... 1.1550e-02 4.0401e-03 1.4938e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1124e-04, Expected Delta-E: -1.1171e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.71e-05 <<< + >>> Purifying P... IDMP = 6.91e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0000876458 -155.0474275461 25.9996550484 -14.9621795670 -155.0474275461 0.04 + 2 0.0000212390 -0.0000000469 25.9996549320 -14.9621961107 -155.0474275930 0.03 + 3 0.0000090020 -0.0000001200 25.9996550132 -14.9621760877 -155.0474277130 0.03 + 4 0.0000037835 -0.0000000866 25.9996549699 -14.9621921556 -155.0474277997 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474277997 a.u. +CENTER OF MASS: {-0.102260, -0.600202, -0.110762} ANGS +DIPOLE MOMENT: {-0.482805, 1.607183, -0.896823} (|D| = 1.902743) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005033178 0.0005615395 0.0061554975 + 0.0004230363 0.0012072093 -0.0051467313 + -0.0004044136 -0.0010219397 0.0030584810 + -0.0005237602 -0.0007395504 -0.0040667908 + -0.0000029387 -0.0000002460 0.0000022379 + 0.0000098591 -0.0000111569 -0.0000069605 + -0.0000041376 0.0000004110 0.0000019755 + -0.0000014549 0.0000015140 -0.0000008797 + 0.0000004854 0.0000022163 0.0000031730 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0474277997 -1.334e-06 N 2.964e-06 Y 5.612e-06 Y 1.112e-04 Y 2.324e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.1944 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5904e-01 4.1833e-01 3.6305e-01 ... 1.2639e-02 2.4325e-03 1.6123e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.4435e-04, Expected Delta-E: -6.7900e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.16e-04 <<< + >>> Purifying P... IDMP = 1.97e-08 <<< + >>> Purifying P... IDMP = 2.11e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0000894946 -155.0474281571 25.9996548069 -14.9621936117 -155.0474281571 0.04 + 2 0.0000234634 -0.0000001200 25.9996546686 -14.9621740791 -155.0474282772 0.03 + 3 0.0000169984 -0.0000002102 25.9996546238 -14.9622018023 -155.0474284874 0.03 + 4 0.0000031907 +0.0000000533 25.9996546723 -14.9621809068 -155.0474284341 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0474284341 a.u. +CENTER OF MASS: {-0.102296, -0.600210, -0.110640} ANGS +DIPOLE MOMENT: {-0.482169, 1.606823, -0.897582} (|D| = 1.902635) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005028181 0.0005689134 0.0061588555 + 0.0004247198 0.0012042042 -0.0051240901 + -0.0004071042 -0.0010152904 0.0030575159 + -0.0005242196 -0.0007408313 -0.0040670497 + -0.0000006889 -0.0000042600 -0.0000038083 + 0.0000056548 -0.0000105532 -0.0000117554 + 0.0000001023 0.0000054718 0.0000018955 + -0.0000050764 -0.0000057379 -0.0000063322 + 0.0000037946 -0.0000019112 -0.0000052289 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0474284341 -6.344e-07 Y 8.973e-06 Y 1.460e-05 Y 1.443e-04 Y 3.420e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0474284341 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 44/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 6.981317 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.273e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397549e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0474284341 - - 8.973e-06 Y 1.460e-05 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7139e-02, Expected Delta-E: -2.7968e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.94e-03 <<< + >>> Purifying P... IDMP = 6.38e-05 <<< + >>> Purifying P... IDMP = 8.64e-09 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0039156634 -155.0475656654 25.9997608522 -14.9620365053 -155.0475656654 0.04 + 2 0.0011049931 -0.0002078943 25.9997587532 -14.9620349736 -155.0477735597 0.03 + 3 0.0001950408 -0.0000152057 25.9997579036 -14.9620989824 -155.0477887654 0.03 + 4 0.0000951862 -0.0000004928 25.9997576125 -14.9620184127 -155.0477892582 0.03 + 5 0.0000194847 -0.0000000192 25.9997574863 -14.9620535217 -155.0477892773 0.03 + 6 0.0000062548 +0.0000001177 25.9997575345 -14.9620620996 -155.0477891596 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0477891596 a.u. +CENTER OF MASS: {-0.102555, -0.601314, -0.113575} ANGS +DIPOLE MOMENT: {-0.475771, 1.626568, -0.871026} (|D| = 1.905457) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000439137 0.0006935738 0.0029773361 + 0.0004265406 0.0000442865 -0.0009077383 + -0.0002683416 -0.0004340267 0.0012473751 + -0.0002226448 -0.0005168477 -0.0025693200 + -0.0001644195 -0.0006121205 0.0001408202 + -0.0000391512 0.0007857586 -0.0000960650 + 0.0005947431 0.0009274580 0.0001067732 + -0.0003930245 -0.0007458023 -0.0007321381 + 0.0000223797 -0.0001422744 -0.0001670441 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.488467e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0477891596 -3.614e-04 N 8.765e-04 N 1.530e-03 N 1.720e-02 N 2.968e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2921 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5474e-01 4.1671e-01 3.4789e-01 ... 4.9987e-02 2.3012e-02 8.1026e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4752e-02, Expected Delta-E: -1.9926e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.61e-03 <<< + >>> Purifying P... IDMP = 1.85e-05 <<< + >>> Purifying P... IDMP = 6.50e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0034476424 -155.0478844393 25.9998133690 -14.9622995230 -155.0478844393 0.04 + 2 0.0009806851 -0.0001241358 25.9998111703 -14.9625863601 -155.0480085751 0.03 + 3 0.0002355416 -0.0000095672 25.9998103181 -14.9622157703 -155.0480181424 0.03 + 4 0.0001418696 -0.0000002774 25.9998102871 -14.9626249385 -155.0480184198 0.03 + 5 0.0000123814 -0.0000001099 25.9998102012 -14.9624308777 -155.0480185297 0.03 + 6 0.0000036343 +0.0000002121 25.9998102526 -14.9624327198 -155.0480183177 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0480183177 a.u. +CENTER OF MASS: {-0.102561, -0.601361, -0.116414} ANGS +DIPOLE MOMENT: {-0.472554, 1.634278, -0.856970} (|D| = 1.904880) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000166748 0.0004928572 0.0017709629 + 0.0001819088 0.0000165675 -0.0011091228 + -0.0003229330 -0.0006974726 0.0013664568 + -0.0002540317 -0.0004452764 -0.0018779600 + -0.0002925560 -0.0005399667 0.0004792340 + 0.0003197115 0.0007137040 0.0001452495 + 0.0004255982 0.0007682718 -0.0001982028 + -0.0002117778 -0.0004172326 -0.0006331409 + 0.0001374051 0.0001085507 0.0000565242 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.153318e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0480183177 -2.292e-04 N 7.416e-04 N 1.060e-03 N 1.475e-02 N 2.383e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1500 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5663e-01 4.1687e-01 3.5617e-01 ... 4.9957e-02 2.3098e-02 2.5632e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.4873e-02, Expected Delta-E: -1.5966e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.89e-03 <<< + >>> Purifying P... IDMP = 1.96e-05 <<< + >>> Purifying P... IDMP = 6.76e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0032399834 -155.0480613857 25.9998577243 -14.9625702125 -155.0480613857 0.04 + 2 0.0010410898 -0.0001191106 25.9998558466 -14.9628123795 -155.0481804963 0.03 + 3 0.0002900515 -0.0000093126 25.9998552390 -14.9623642559 -155.0481898089 0.03 + 4 0.0001453396 -0.0000003437 25.9998553599 -14.9628231440 -155.0481901526 0.03 + 5 0.0000080915 -0.0000001245 25.9998552857 -14.9626346160 -155.0481902771 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0481902771 a.u. +CENTER OF MASS: {-0.102021, -0.600135, -0.119096} ANGS +DIPOLE MOMENT: {-0.474509, 1.633640, -0.848893} (|D| = 1.901199) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002935298 0.0003546367 0.0026899887 + 0.0001493925 0.0007409154 -0.0032927347 + -0.0004635186 -0.0010103943 0.0022105836 + -0.0004447710 -0.0005414383 -0.0021875650 + -0.0002124958 -0.0001196490 0.0005154352 + 0.0004088596 0.0001780756 0.0003220158 + 0.0000622670 0.0001729933 -0.0002205426 + 0.0000607601 0.0001436747 -0.0001016207 + 0.0001459775 0.0000811826 0.0000644382 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.125321e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0481902771 -1.720e-04 N 5.332e-04 N 1.166e-03 N 1.487e-02 N 2.249e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0770 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5658e-01 4.1682e-01 3.6248e-01 ... 4.9818e-02 2.2840e-02 2.2107e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 9.1285e-03, Expected Delta-E: -8.2810e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.72e-03 <<< + >>> Purifying P... IDMP = 9.77e-06 <<< + >>> Purifying P... IDMP = 1.78e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0020123203 -155.0482219825 25.9998991170 -14.9626901037 -155.0482219825 0.04 + 2 0.0006238207 -0.0000494708 25.9998986040 -14.9628076242 -155.0482714533 0.03 + 3 0.0001863014 -0.0000037778 25.9998982701 -14.9625839382 -155.0482752311 0.03 + 4 0.0000941271 -0.0000000978 25.9998982862 -14.9628347122 -155.0482753289 0.03 + 5 0.0000047341 -0.0000000910 25.9998983854 -14.9627166901 -155.0482754199 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0482754199 a.u. +CENTER OF MASS: {-0.101448, -0.599223, -0.120403} ANGS +DIPOLE MOMENT: {-0.479109, 1.635511, -0.840181} (|D| = 1.900091) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004777425 0.0005400231 0.0038390995 + 0.0002724807 0.0009987789 -0.0039488518 + -0.0004640520 -0.0009035654 0.0023770110 + -0.0004895681 -0.0006932694 -0.0026727446 + -0.0000578569 0.0000161512 0.0002231415 + 0.0001263934 -0.0000460311 0.0001628593 + -0.0000020438 -0.0000545665 -0.0000505549 + 0.0000325955 0.0001153289 0.0000493457 + 0.0001043095 0.0000271508 0.0000206942 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.894820e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0482754199 -8.514e-05 N 2.657e-04 Y 5.473e-04 N 9.129e-03 N 1.466e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0282 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5618e-01 4.1711e-01 3.5449e-01 ... 4.7700e-02 2.1470e-02 2.1145e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.2566e-03, Expected Delta-E: -4.4994e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.48e-03 <<< + >>> Purifying P... IDMP = 3.12e-06 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0008664594 -155.0483069944 25.9999256140 -14.9626766918 -155.0483069944 0.04 + 2 0.0002757144 -0.0000128508 25.9999255633 -14.9627369704 -155.0483198452 0.03 + 3 0.0000870437 -0.0000009753 25.9999256330 -14.9626497085 -155.0483208205 0.03 + 4 0.0000443469 -0.0000000270 25.9999256562 -14.9627550847 -155.0483208475 0.03 + 5 0.0000047516 -0.0000000409 25.9999257383 -14.9626984208 -155.0483208884 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483208884 a.u. +CENTER OF MASS: {-0.101061, -0.598980, -0.121015} ANGS +DIPOLE MOMENT: {-0.483583, 1.638469, -0.833216} (|D| = 1.900706) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005070909 0.0006711991 0.0042873770 + 0.0003490807 0.0009726051 -0.0037262835 + -0.0004348591 -0.0008416827 0.0022112180 + -0.0004790431 -0.0007601325 -0.0028265325 + -0.0000031890 0.0000054271 0.0000329842 + -0.0000037160 -0.0000556879 0.0000292331 + 0.0000063439 -0.0000093107 0.0000001879 + -0.0000054999 0.0000338520 0.0000113075 + 0.0000637916 -0.0000162651 -0.0000194964 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.149373e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0483208884 -4.547e-05 N 6.374e-05 Y 9.242e-05 Y 4.257e-03 N 6.580e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0105 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5635e-01 4.1816e-01 3.5341e-01 ... 4.6539e-02 1.7777e-02 2.1752e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.1470e-03, Expected Delta-E: -2.6303e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.11e-04 <<< + >>> Purifying P... IDMP = 1.22e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0004425371 -155.0483429780 25.9999391406 -14.9626956365 -155.0483429780 0.04 + 2 0.0001330161 -0.0000038986 25.9999392565 -14.9627529375 -155.0483468766 0.03 + 3 0.0000492157 -0.0000002715 25.9999392766 -14.9626859610 -155.0483471481 0.03 + 4 0.0000264187 -0.0000000070 25.9999392848 -14.9627585736 -155.0483471551 0.03 + 5 0.0000024570 -0.0000001917 25.9999392933 -14.9627248342 -155.0483473468 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483473468 a.u. +CENTER OF MASS: {-0.100788, -0.598948, -0.121371} ANGS +DIPOLE MOMENT: {-0.487290, 1.640490, -0.828652} (|D| = 1.901400) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004731890 0.0006822134 0.0043320072 + 0.0003696537 0.0009188780 -0.0035697977 + -0.0003992112 -0.0008031491 0.0021341341 + -0.0004677994 -0.0007675471 -0.0028270390 + 0.0000078415 -0.0000030087 -0.0000222263 + -0.0000286109 -0.0000285697 -0.0000144433 + 0.0000228473 0.0000080181 -0.0000027336 + -0.0000192574 -0.0000044131 -0.0000179554 + 0.0000413502 -0.0000024180 -0.0000119461 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.976065e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0483473468 -2.646e-05 N 4.070e-05 Y 6.026e-05 Y 2.147e-03 N 3.092e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0059 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5635e-01 4.1799e-01 3.5744e-01 ... 4.5306e-02 1.2706e-02 2.1392e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2961e-03, Expected Delta-E: -1.5840e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.25e-04 <<< + >>> Purifying P... IDMP = 7.46e-07 <<< + >>> Purifying P... IDMP = 9.26e-13 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002791082 -155.0483603992 25.9999484364 -14.9627210356 -155.0483603992 0.04 + 2 0.0000845482 -0.0000019724 25.9999486923 -14.9627509393 -155.0483623716 0.03 + 3 0.0000284329 -0.0000001385 25.9999487644 -14.9627125244 -155.0483625101 0.03 + 4 0.0000178825 -0.0000001068 25.9999487503 -14.9627575573 -155.0483626170 0.03 + 5 0.0000026004 -0.0000000674 25.9999487532 -14.9627344096 -155.0483626843 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483626843 a.u. +CENTER OF MASS: {-0.100544, -0.598955, -0.121635} ANGS +DIPOLE MOMENT: {-0.490913, 1.641740, -0.825260} (|D| = 1.901936) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004499707 0.0006626402 0.0043045255 + 0.0003692792 0.0008939526 -0.0035011417 + -0.0003685136 -0.0007955499 0.0020910806 + -0.0004592970 -0.0007613022 -0.0028017473 + 0.0000044522 0.0000004074 -0.0000328547 + -0.0000168607 -0.0000094428 -0.0000220122 + 0.0000213251 0.0000218715 -0.0000039688 + -0.0000175805 -0.0000071732 -0.0000248187 + 0.0000172261 -0.0000054028 -0.0000090639 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.234829e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0483626843 -1.534e-05 N 4.193e-05 Y 8.490e-05 Y 1.296e-03 N 1.816e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9683 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5643e-01 4.1814e-01 3.5604e-01 ... 4.0321e-02 8.2331e-03 2.2228e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.4861e-04, Expected Delta-E: -9.6141e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.41e-04 <<< + >>> Purifying P... IDMP = 5.75e-07 <<< + >>> Purifying P... IDMP = 5.53e-13 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0002552246 -155.0483712388 25.9999560711 -14.9627485135 -155.0483712388 0.04 + 2 0.0000755127 -0.0000016171 25.9999561238 -14.9627737650 -155.0483728559 0.03 + 3 0.0000204936 -0.0000001450 25.9999562621 -14.9627402708 -155.0483730009 0.03 + 4 0.0000158557 +0.0000000633 25.9999562767 -14.9627811890 -155.0483729375 0.03 + 5 0.0000019517 -0.0000001571 25.9999562318 -14.9627597797 -155.0483730946 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483730946 a.u. +CENTER OF MASS: {-0.100337, -0.598974, -0.121831} ANGS +DIPOLE MOMENT: {-0.494277, 1.642668, -0.822444} (|D| = 1.902388) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004338703 0.0006377632 0.0042478081 + 0.0003607082 0.0008836365 -0.0034988451 + -0.0003354098 -0.0007876322 0.0020876745 + -0.0004559023 -0.0007506012 -0.0027756282 + 0.0000003368 0.0000042680 -0.0000244157 + -0.0000032401 0.0000013309 -0.0000141156 + 0.0000140634 0.0000162880 -0.0000065506 + -0.0000089477 -0.0000059770 -0.0000189378 + -0.0000054753 0.0000009275 0.0000030096 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.571286e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0483730946 -1.041e-05 N 2.614e-05 Y 5.180e-05 Y 9.486e-04 Y 1.721e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.0828 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5644e-01 4.1944e-01 3.5402e-01 ... 3.4236e-02 5.8684e-03 2.4626e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.0676e-04, Expected Delta-E: -5.8041e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.47e-04 <<< + >>> Purifying P... IDMP = 1.92e-07 <<< + >>> Purifying P... IDMP = 7.19e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0002688919 -155.0483768987 25.9999607656 -14.9627711535 -155.0483768987 0.04 + 2 0.0000654316 -0.0000011394 25.9999608245 -14.9627776665 -155.0483780381 0.03 + 3 0.0000132860 -0.0000000822 25.9999608111 -14.9627608480 -155.0483781203 0.03 + 4 0.0000095665 -0.0000002011 25.9999608819 -14.9627839973 -155.0483783214 0.03 + 5 0.0000019632 +0.0000002071 25.9999609013 -14.9627700623 -155.0483781143 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483781143 a.u. +CENTER OF MASS: {-0.100263, -0.598997, -0.121976} ANGS +DIPOLE MOMENT: {-0.495841, 1.643338, -0.820611} (|D| = 1.902583) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004384790 0.0006298342 0.0041868942 + 0.0003488695 0.0008888073 -0.0035096287 + -0.0003196490 -0.0007917458 0.0020860709 + -0.0004549365 -0.0007433163 -0.0027533103 + -0.0000037962 0.0000053069 -0.0000047870 + 0.0000070378 -0.0000007965 -0.0000009776 + 0.0000024515 0.0000141437 -0.0000022522 + 0.0000006357 0.0000021007 -0.0000084903 + -0.0000190986 -0.0000043277 0.0000064817 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.561225e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0483781143 -5.020e-06 N 1.421e-05 Y 2.264e-05 Y 6.068e-04 Y 1.079e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8649 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5644e-01 4.1939e-01 3.5496e-01 ... 2.5184e-02 5.0176e-03 2.5086e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 3.5203e-04, Expected Delta-E: -3.5103e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.67e-04 <<< + >>> Purifying P... IDMP = 1.23e-07 <<< + >>> Purifying P... IDMP = 3.51e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0002576568 -155.0483819118 25.9999639387 -14.9627836744 -155.0483819118 0.04 + 2 0.0000599989 -0.0000007877 25.9999637864 -14.9627871345 -155.0483826995 0.03 + 3 0.0000129850 -0.0000000295 25.9999636861 -14.9627740614 -155.0483827290 0.03 + 4 0.0000082023 -0.0000000628 25.9999637896 -14.9627929579 -155.0483827918 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483827918 a.u. +CENTER OF MASS: {-0.100316, -0.599023, -0.122068} ANGS +DIPOLE MOMENT: {-0.495617, 1.644028, -0.819597} (|D| = 1.902684) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004430780 0.0006369058 0.0041555378 + 0.0003444360 0.0008907699 -0.0035245483 + -0.0003166852 -0.0007927504 0.0020893058 + -0.0004560069 -0.0007396951 -0.0027447440 + -0.0000051560 0.0000022430 0.0000063813 + 0.0000080202 -0.0000069040 0.0000050137 + -0.0000044178 0.0000071937 0.0000012820 + 0.0000070325 0.0000036659 -0.0000006865 + -0.0000203027 -0.0000014245 0.0000124564 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0483827918 -4.678e-06 N 1.855e-05 Y 2.811e-05 Y 3.520e-04 Y 4.850e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.3325 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5685e-01 4.2015e-01 3.5565e-01 ... 1.4671e-02 4.7928e-03 2.7147e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2084e-04, Expected Delta-E: -2.1386e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.14e-04 <<< + >>> Purifying P... IDMP = 1.42e-07 <<< + >>> Purifying P... IDMP = 3.83e-14 <<< +THRESPDP set to 3.17e-02 + 1 0.0002463870 -155.0483837955 25.9999649250 -14.9628015992 -155.0483837955 0.04 + 2 0.0000556567 -0.0000008250 25.9999647988 -14.9627715434 -155.0483846205 0.03 + 3 0.0000117573 -0.0000001018 25.9999648992 -14.9628020576 -155.0483847223 0.03 + 4 0.0000124561 -0.0000000068 25.9999647333 -14.9627687031 -155.0483847291 0.03 + 5 0.0000016478 +0.0000000726 25.9999648066 -14.9627842309 -155.0483846565 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483846565 a.u. +CENTER OF MASS: {-0.100479, -0.599053, -0.122136} ANGS +DIPOLE MOMENT: {-0.493891, 1.644621, -0.819142} (|D| = 1.902551) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004506407 0.0006451139 0.0041457479 + 0.0003489477 0.0009078945 -0.0035196052 + -0.0003265380 -0.0007980579 0.0020919933 + -0.0004575173 -0.0007396853 -0.0027432882 + -0.0000048371 -0.0000013305 0.0000100669 + 0.0000064018 -0.0000130804 0.0000055466 + -0.0000079879 0.0000037993 0.0000022458 + 0.0000064741 0.0000003338 0.0000032407 + -0.0000155850 -0.0000049817 0.0000040535 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0483846565 -1.865e-06 N 1.840e-05 Y 3.441e-05 Y 2.208e-04 Y 3.470e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.8719 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5792e-01 4.2143e-01 3.5479e-01 ... 8.7046e-03 4.4371e-03 2.3048e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.2484e-04, Expected Delta-E: -1.3159e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.78e-04 <<< + >>> Purifying P... IDMP = 3.14e-07 <<< + >>> Purifying P... IDMP = 1.70e-13 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003483912 -155.0483838821 25.9999658981 -14.9627929964 -155.0483838821 0.04 + 2 0.0000758212 -0.0000016455 25.9999656085 -14.9627898653 -155.0483855276 0.03 + 3 0.0000208950 -0.0000001334 25.9999655596 -14.9627807247 -155.0483856610 0.03 + 4 0.0000113781 -0.0000000662 25.9999655320 -14.9627984680 -155.0483857272 0.03 + 5 0.0000026290 -0.0000001201 25.9999655824 -14.9627844693 -155.0483858472 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483858472 a.u. +CENTER OF MASS: {-0.100739, -0.599110, -0.122237} ANGS +DIPOLE MOMENT: {-0.491081, 1.645639, -0.818504} (|D| = 1.902429) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004454946 0.0006505313 0.0041676539 + 0.0003589806 0.0009107975 -0.0035128141 + -0.0003451820 -0.0008042766 0.0020851998 + -0.0004546610 -0.0007379546 -0.0027540279 + -0.0000033514 -0.0000017391 0.0000022009 + 0.0000035506 -0.0000137784 -0.0000028093 + -0.0000072020 -0.0000005860 0.0000052248 + 0.0000046878 -0.0000024790 0.0000029179 + -0.0000023197 -0.0000005049 0.0000064589 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0483858472 -1.191e-06 N 9.942e-06 Y 1.399e-05 Y 2.248e-04 Y 3.424e-04 Y +-=# Adjusting Trust Radius +-=# Step Quality: 0.9049 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5824e-01 4.2147e-01 3.5446e-01 ... 7.3260e-03 4.3011e-03 2.9339e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.2144e-04, Expected Delta-E: -7.7383e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.01e-04 <<< + >>> Purifying P... IDMP = 1.19e-08 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0000384146 -155.0483868817 25.9999645608 -14.9627829973 -155.0483868817 0.04 + 2 0.0000115368 -0.0000000125 25.9999644968 -14.9627906964 -155.0483868942 0.03 + 3 0.0000078065 +0.0000001568 25.9999646120 -14.9627796453 -155.0483867375 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0483867375 a.u. +CENTER OF MASS: {-0.100773, -0.599107, -0.122288} ANGS +DIPOLE MOMENT: {-0.490576, 1.645709, -0.818443} (|D| = 1.902333) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004403369 0.0006435127 0.0041714071 + 0.0003638051 0.0009099607 -0.0034981404 + -0.0003519938 -0.0008017447 0.0020811080 + -0.0004533472 -0.0007376330 -0.0027535506 + -0.0000016284 0.0000001140 -0.0000010238 + 0.0000041888 -0.0000108195 -0.0000041087 + -0.0000044751 0.0000014964 0.0000024038 + 0.0000019944 -0.0000023892 0.0000010988 + 0.0000011177 -0.0000025021 0.0000008064 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0483867375 -8.902e-07 Y 4.733e-06 Y 7.627e-06 Y 1.214e-04 Y 2.586e-04 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0483867375 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 45/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 7.120943 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.285e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.398376e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0483867375 - - 4.733e-06 Y 7.627e-06 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7178e-02, Expected Delta-E: -1.4330e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.97e-03 <<< + >>> Purifying P... IDMP = 6.85e-05 <<< + >>> Purifying P... IDMP = 9.94e-09 <<< + >>> Purifying P... IDMP = 5.64e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0038589587 -155.0483861201 25.9999650333 -14.9626893302 -155.0483861201 0.04 + 2 0.0011096957 -0.0002095098 25.9999640603 -14.9625932765 -155.0485956299 0.03 + 3 0.0001927041 -0.0000152207 25.9999635634 -14.9627799453 -155.0486108506 0.03 + 4 0.0000755212 -0.0000004615 25.9999632957 -14.9625392203 -155.0486113121 0.03 + 5 0.0000198053 -0.0000000549 25.9999632975 -14.9626992923 -155.0486113669 0.03 + 6 0.0000079379 +0.0000001109 25.9999633265 -14.9626548688 -155.0486112560 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0486112560 a.u. +CENTER OF MASS: {-0.100927, -0.600262, -0.125272} ANGS +DIPOLE MOMENT: {-0.485836, 1.665179, -0.791530} (|D| = 1.906667) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000374252 0.0007659842 0.0010503043 + 0.0002424792 -0.0002071898 0.0007960148 + -0.0002345887 -0.0002193111 0.0002373888 + -0.0000695327 -0.0004633775 -0.0013936932 + -0.0001169738 -0.0006296103 0.0002366171 + -0.0001140940 0.0006903485 -0.0001475597 + 0.0005757770 0.0008934860 0.0001736916 + -0.0003745868 -0.0006909715 -0.0007482273 + 0.0000540958 -0.0001393546 -0.0002045378 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.493770e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0486112560 -2.254e-04 N 9.108e-04 N 1.698e-03 N 1.726e-02 N 2.983e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5730 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5470e-01 4.1884e-01 3.4755e-01 ... 4.9974e-02 2.3022e-02 8.0600e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4624e-02, Expected Delta-E: -1.1752e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.74e-03 <<< + >>> Purifying P... IDMP = 1.99e-05 <<< + >>> Purifying P... IDMP = 7.62e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0034723619 -155.0486304029 25.9999327804 -14.9629043475 -155.0486304029 0.04 + 2 0.0009937213 -0.0001205588 25.9999312014 -14.9632236786 -155.0487509618 0.03 + 3 0.0002311464 -0.0000092402 25.9999308854 -14.9628459736 -155.0487602019 0.03 + 4 0.0001420616 -0.0000002716 25.9999308853 -14.9632554240 -155.0487604735 0.03 + 5 0.0000114438 -0.0000000936 25.9999307928 -14.9630667301 -155.0487605671 0.03 + 6 0.0000026649 +0.0000000502 25.9999308218 -14.9630689398 -155.0487605169 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0487605169 a.u. +CENTER OF MASS: {-0.100740, -0.600509, -0.127902} ANGS +DIPOLE MOMENT: {-0.485444, 1.672334, -0.778690} (|D| = 1.907542) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000244336 0.0004968812 -0.0000660197 + 0.0000087234 -0.0002437472 0.0004747974 + -0.0002234670 -0.0004482406 0.0003733109 + -0.0001323300 -0.0002952493 -0.0007330880 + -0.0002469801 -0.0005796459 0.0005967717 + 0.0002523750 0.0006111106 0.0001031956 + 0.0003898309 0.0007153083 -0.0001409244 + -0.0002026101 -0.0003943333 -0.0006407966 + 0.0001788904 0.0001379189 0.0000327538 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.155780e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0487605169 -1.493e-04 N 7.496e-04 N 1.140e-03 N 1.462e-02 N 2.416e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2701 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5690e-01 4.1888e-01 3.5621e-01 ... 4.9919e-02 2.3112e-02 2.5566e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.4457e-02, Expected Delta-E: -1.0795e-04 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.86e-03 <<< + >>> Purifying P... IDMP = 1.94e-05 <<< + >>> Purifying P... IDMP = 6.60e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0033835591 -155.0487564024 25.9999275691 -14.9631856837 -155.0487564024 0.04 + 2 0.0009572119 -0.0001141132 25.9999267584 -14.9634516440 -155.0488705157 0.03 + 3 0.0002519843 -0.0000088160 25.9999268046 -14.9630232557 -155.0488793317 0.03 + 4 0.0001478968 -0.0000002705 25.9999268018 -14.9634713423 -155.0488796021 0.03 + 5 0.0000063457 -0.0000001492 25.9999269207 -14.9632822796 -155.0488797513 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0488797513 a.u. +CENTER OF MASS: {-0.100187, -0.599608, -0.129779} ANGS +DIPOLE MOMENT: {-0.489965, 1.670030, -0.774189} (|D| = 1.904845) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001791094 0.0002184977 0.0008380097 + 0.0000670016 0.0004379455 -0.0017488892 + -0.0003242717 -0.0006823703 0.0012445265 + -0.0003441591 -0.0003372848 -0.0009829590 + -0.0001893613 -0.0001680998 0.0006057109 + 0.0003842713 0.0001676658 0.0003143091 + 0.0000172512 0.0001175729 -0.0002020182 + 0.0000420740 0.0001248377 -0.0000941727 + 0.0001680847 0.0001212410 0.0000254812 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.126656e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0488797513 -1.192e-04 N 5.256e-04 N 1.146e-03 N 1.446e-02 N 2.119e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1045 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5683e-01 4.1895e-01 3.6244e-01 ... 4.7799e-02 2.2786e-02 2.1331e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 9.2250e-03, Expected Delta-E: -5.3886e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.30e-03 <<< + >>> Purifying P... IDMP = 7.79e-06 <<< + >>> Purifying P... IDMP = 1.21e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0021359643 -155.0488807453 25.9999563288 -14.9633133773 -155.0488807453 0.04 + 2 0.0006179469 -0.0000517990 25.9999563788 -14.9634286617 -155.0489325444 0.03 + 3 0.0001389424 -0.0000039890 25.9999565793 -14.9632408344 -155.0489365334 0.03 + 4 0.0000967028 -0.0000001056 25.9999566426 -14.9634764937 -155.0489366389 0.03 + 5 0.0000044486 -0.0000000352 25.9999566296 -14.9633523090 -155.0489366741 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489366741 a.u. +CENTER OF MASS: {-0.099809, -0.598978, -0.130027} ANGS +DIPOLE MOMENT: {-0.495231, 1.669811, -0.770079} (|D| = 1.904349) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003405648 0.0003654791 0.0019666988 + 0.0001842527 0.0006414153 -0.0025011474 + -0.0003275923 -0.0005482805 0.0014701402 + -0.0003818960 -0.0005194802 -0.0014420556 + -0.0000591775 0.0000003948 0.0002966634 + 0.0001462059 -0.0000196264 0.0001947225 + -0.0000542278 -0.0001274959 -0.0000616220 + 0.0000360323 0.0001301056 0.0000879003 + 0.0001158387 0.0000774950 -0.0000112943 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.896133e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0489366741 -5.692e-05 N 3.011e-04 N 5.751e-04 N 9.225e-03 N 1.444e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0564 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5640e-01 4.2015e-01 3.5436e-01 ... 3.8808e-02 2.1336e-02 1.9393e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.7546e-03, Expected Delta-E: -2.8694e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.50e-03 <<< + >>> Purifying P... IDMP = 3.19e-06 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0013362890 -155.0489471989 25.9999866420 -14.9632749489 -155.0489471989 0.04 + 2 0.0003829421 -0.0000183628 25.9999870708 -14.9632960123 -155.0489655618 0.03 + 3 0.0000628031 -0.0000013905 25.9999872797 -14.9632799278 -155.0489669523 0.03 + 4 0.0000078925 -0.0000000608 25.9999873706 -14.9633014631 -155.0489670130 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489670130 a.u. +CENTER OF MASS: {-0.099626, -0.598929, -0.129490} ANGS +DIPOLE MOMENT: {-0.499795, 1.670880, -0.767663} (|D| = 1.905502) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003867243 0.0005648600 0.0025541697 + 0.0002532024 0.0005845520 -0.0023463684 + -0.0002989560 -0.0004621638 0.0013242358 + -0.0003649018 -0.0006352168 -0.0016639343 + -0.0000004216 0.0000063172 0.0000558775 + -0.0000053585 -0.0000475923 0.0000500341 + -0.0000408340 -0.0000909641 0.0000063667 + 0.0000089578 0.0000548666 0.0000730298 + 0.0000615885 0.0000253380 -0.0000534136 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.150283e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0489670130 -3.034e-05 N 8.730e-05 Y 1.455e-04 Y 4.755e-03 N 7.452e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0573 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5659e-01 4.1873e-01 3.5525e-01 ... 3.0707e-02 1.6801e-02 1.9481e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.5567e-03, Expected Delta-E: -1.6990e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9278 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.18e-03 <<< + >>> Purifying P... IDMP = 2.13e-06 <<< + >>> Purifying P... IDMP = 8.26e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0010828579 -155.0489714390 26.0000138876 -14.9632386711 -155.0489714390 0.04 + 2 0.0003098695 -0.0000128138 26.0000143493 -14.9631968469 -155.0489842528 0.03 + 3 0.0000575372 -0.0000009575 26.0000145697 -14.9632843175 -155.0489852103 0.03 + 4 0.0000442988 -0.0000000251 26.0000145524 -14.9631773630 -155.0489852354 0.03 + 5 0.0000029565 -0.0000000007 26.0000145137 -14.9632334541 -155.0489852360 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489852360 a.u. +CENTER OF MASS: {-0.099573, -0.599181, -0.128411} ANGS +DIPOLE MOMENT: {-0.503781, 1.671222, -0.768443} (|D| = 1.907166) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003701262 0.0006720480 0.0027800107 + 0.0002818472 0.0005035108 -0.0021035507 + -0.0002448467 -0.0004077489 0.0012147462 + -0.0003463658 -0.0006856947 -0.0017496274 + 0.0000237225 -0.0000168882 -0.0000712506 + -0.0000782183 -0.0000235587 -0.0000496435 + -0.0000128573 -0.0000486526 0.0000167268 + -0.0000084669 -0.0000148398 0.0000275798 + 0.0000150588 0.0000218272 -0.0000649928 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.980885e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0489852360 -1.822e-05 N 1.214e-04 Y 2.478e-04 Y 2.557e-03 N 3.810e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0726 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5745e-01 4.1777e-01 3.7197e-01 ... 2.6352e-02 8.7840e-03 1.7451e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.9696e-03, Expected Delta-E: -1.1822e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.02e-03 <<< + >>> Purifying P... IDMP = 7.15e-06 <<< + >>> Purifying P... IDMP = 1.20e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015599228 -155.0489540256 26.0000564433 -14.9631281701 -155.0489540256 0.04 + 2 0.0004917171 -0.0000420341 26.0000573400 -14.9630327441 -155.0489960597 0.03 + 3 0.0001481062 -0.0000030274 26.0000576079 -14.9632180383 -155.0489990871 0.03 + 4 0.0000773826 -0.0000001383 26.0000576809 -14.9630113161 -155.0489992254 0.03 + 5 0.0000068980 -0.0000000406 26.0000576980 -14.9631110400 -155.0489992660 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0489992660 a.u. +CENTER OF MASS: {-0.099700, -0.599849, -0.125896} ANGS +DIPOLE MOMENT: {-0.509142, 1.669628, -0.774789} (|D| = 1.909759) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003398030 0.0007771040 0.0029508875 + 0.0002899476 0.0004216560 -0.0018760900 + -0.0001629796 -0.0003893388 0.0010871321 + -0.0003292651 -0.0007277989 -0.0018219947 + 0.0000343959 -0.0000366530 -0.0001811582 + -0.0001107251 0.0000097914 -0.0001334481 + 0.0000096764 0.0000108835 0.0000360179 + -0.0000196745 -0.0000796496 -0.0000198940 + -0.0000511783 0.0000140057 -0.0000414548 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.237480e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0489992660 -1.403e-05 N 2.386e-04 Y 4.748e-04 N 1.970e-03 N 3.787e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1868 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5732e-01 4.1791e-01 3.7786e-01 ... 2.5284e-02 4.6496e-03 1.7167e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.1778e-03, Expected Delta-E: -8.5706e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.75e-03 <<< + >>> Purifying P... IDMP = 1.46e-05 <<< + >>> Purifying P... IDMP = 5.24e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022569713 -155.0489113994 26.0000977645 -14.9630094824 -155.0489113994 0.04 + 2 0.0007420118 -0.0000897936 26.0000988079 -14.9628168614 -155.0490011930 0.03 + 3 0.0002599697 -0.0000064725 26.0000991618 -14.9631383027 -155.0490076655 0.03 + 4 0.0001113804 -0.0000002916 26.0000991770 -14.9628058662 -155.0490079571 0.03 + 5 0.0000098334 -0.0000000662 26.0000991393 -14.9629502035 -155.0490080233 0.03 + 6 0.0000051532 -0.0000002922 26.0000992429 -14.9629244502 -155.0490083154 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490083154 a.u. +CENTER OF MASS: {-0.100194, -0.600894, -0.122211} ANGS +DIPOLE MOMENT: {-0.512609, 1.665476, -0.788029} (|D| = 1.912477) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003205605 0.0007981433 0.0028827809 + 0.0002785975 0.0004078867 -0.0017590167 + -0.0000821301 -0.0004141564 0.0010498928 + -0.0003375926 -0.0007307862 -0.0018054596 + 0.0000287414 -0.0000471823 -0.0001912331 + -0.0000857011 0.0000467754 -0.0001620242 + 0.0000035305 0.0000418943 0.0000390660 + -0.0000119213 -0.0001084990 -0.0000398082 + -0.0001140824 0.0000059310 -0.0000142020 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.574453e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0490083154 -9.049e-06 N 2.562e-04 Y 4.576e-04 N 1.178e-03 Y 2.582e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.0559 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5696e-01 4.1837e-01 3.6485e-01 ... 2.4402e-02 3.3541e-03 1.6463e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.3417e-04, Expected Delta-E: -5.9708e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9276 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.81e-03 <<< + >>> Purifying P... IDMP = 1.38e-05 <<< + >>> Purifying P... IDMP = 4.88e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022350186 -155.0489167899 26.0001181835 -14.9628841258 -155.0489167899 0.04 + 2 0.0007315267 -0.0000919006 26.0001187703 -14.9627293486 -155.0490086905 0.03 + 3 0.0002579671 -0.0000066694 26.0001190297 -14.9629974126 -155.0490153598 0.03 + 4 0.0001141570 -0.0000002720 26.0001190295 -14.9626982546 -155.0490156319 0.03 + 5 0.0000122890 -0.0000001132 26.0001191058 -14.9628434621 -155.0490157451 0.03 + 6 0.0000048442 +0.0000000380 26.0001191354 -14.9628125639 -155.0490157071 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490157071 a.u. +CENTER OF MASS: {-0.101059, -0.601937, -0.118730} ANGS +DIPOLE MOMENT: {-0.510818, 1.659930, -0.804448} (|D| = 1.914012) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003395922 0.0007254025 0.0026065693 + 0.0002287002 0.0004612307 -0.0018690928 + -0.0000515937 -0.0004732480 0.0011227067 + -0.0003609526 -0.0006846164 -0.0017100321 + 0.0000051182 -0.0000313968 -0.0000963183 + -0.0000080225 0.0000523832 -0.0000968237 + -0.0000365630 0.0000264571 0.0000295859 + 0.0000132160 -0.0000825107 -0.0000121902 + -0.0001294950 0.0000062999 0.0000255965 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.565057e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0490157071 -7.392e-06 N 1.529e-04 Y 2.157e-04 Y 6.342e-04 Y 1.005e-03 Y +-=# Adjusting Trust Radius +-=# Step Quality: 1.2380 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5663e-01 4.1810e-01 3.5746e-01 ... 1.9949e-02 3.0997e-03 1.6998e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5371e-03, Expected Delta-E: -3.8352e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.01e-03 <<< + >>> Purifying P... IDMP = 5.69e-06 <<< + >>> Purifying P... IDMP = 6.00e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014794305 -155.0489812303 26.0001145777 -14.9628136249 -155.0489812303 0.04 + 2 0.0003913035 -0.0000355648 26.0001144572 -14.9627426232 -155.0490167950 0.03 + 3 0.0001319108 -0.0000026155 26.0001145429 -14.9628551030 -155.0490194106 0.03 + 4 0.0000718459 -0.0000000643 26.0001144407 -14.9627059448 -155.0490194748 0.03 + 5 0.0000084425 -0.0000000461 26.0001144917 -14.9627921288 -155.0490195210 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490195210 a.u. +CENTER OF MASS: {-0.101953, -0.602514, -0.117006} ANGS +DIPOLE MOMENT: {-0.504165, 1.655599, -0.816672} (|D| = 1.913673) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003748012 0.0006308549 0.0023292246 + 0.0001823453 0.0005137837 -0.0020838375 + -0.0000897196 -0.0005069850 0.0012426389 + -0.0003879467 -0.0006317399 -0.0016030166 + -0.0000142845 -0.0000083053 0.0000272673 + 0.0000566155 0.0000372780 -0.0000094755 + -0.0000721907 -0.0000105770 0.0000214424 + 0.0000432828 -0.0000283687 0.0000350501 + -0.0000929029 0.0000040580 0.0000407049 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0490195210 -3.814e-06 N 8.638e-05 Y 1.464e-04 Y 1.537e-03 N 3.571e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 0.9944 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5688e-01 4.1786e-01 3.6723e-01 ... 1.0572e-02 2.9801e-03 1.6576e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.5129e-03, Expected Delta-E: -3.2581e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.23e-03 <<< + >>> Purifying P... IDMP = 6.65e-06 <<< + >>> Purifying P... IDMP = 6.78e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016310181 -155.0489860679 26.0000976508 -14.9627973381 -155.0489860679 0.04 + 2 0.0003480635 -0.0000350264 26.0000972848 -14.9627292180 -155.0490210943 0.03 + 3 0.0000861628 -0.0000025547 26.0000971626 -14.9628137868 -155.0490236490 0.03 + 4 0.0000608360 -0.0000000586 26.0000970927 -14.9626906230 -155.0490237076 0.03 + 5 0.0000064078 -0.0000000233 26.0000970875 -14.9627665589 -155.0490237308 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490237308 a.u. +CENTER OF MASS: {-0.103070, -0.602889, -0.115928} ANGS +DIPOLE MOMENT: {-0.493222, 1.651060, -0.828847} (|D| = 1.912133) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004158382 0.0005675547 0.0021350549 + 0.0001526863 0.0005479029 -0.0023605402 + -0.0001792889 -0.0005205741 0.0013844171 + -0.0004189123 -0.0006028992 -0.0015229557 + -0.0000243292 0.0000236336 0.0001387313 + 0.0001015667 0.0000094138 0.0000733534 + -0.0000921127 -0.0000616143 0.0000253496 + 0.0000630813 0.0000316491 0.0000863525 + -0.0000185274 0.0000049371 0.0000402332 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0490237308 -4.210e-06 N 1.776e-04 Y 3.534e-04 Y 2.513e-03 N 6.137e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2921 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5742e-01 4.1885e-01 3.7807e-01 ... 6.9996e-03 2.6355e-03 1.4525e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 12 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.7739e-03, Expected Delta-E: -2.7991e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.54e-03 <<< + >>> Purifying P... IDMP = 7.97e-06 <<< + >>> Purifying P... IDMP = 9.61e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0020742366 -155.0489720737 26.0000791214 -14.9627385560 -155.0489720737 0.04 + 2 0.0004500556 -0.0000516307 26.0000790865 -14.9627101066 -155.0490237044 0.03 + 3 0.0000783809 -0.0000038317 26.0000789811 -14.9627669378 -155.0490275361 0.03 + 4 0.0000533650 -0.0000000979 26.0000789500 -14.9626711402 -155.0490276340 0.03 + 5 0.0000078800 -0.0000000385 26.0000789990 -14.9627382877 -155.0490276725 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490276725 a.u. +CENTER OF MASS: {-0.104213, -0.603151, -0.114778} ANGS +DIPOLE MOMENT: {-0.482083, 1.646127, -0.841750} (|D| = 1.910675) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004507664 0.0005750493 0.0021655070 + 0.0001583483 0.0005551458 -0.0025228061 + -0.0002825375 -0.0005217900 0.0014834865 + -0.0004377928 -0.0006163488 -0.0015300591 + -0.0000199870 0.0000454201 0.0001572927 + 0.0001077959 -0.0000138039 0.0001043214 + -0.0000867711 -0.0000914402 0.0000197826 + 0.0000559351 0.0000601857 0.0001016405 + 0.0000542438 0.0000075804 0.0000208340 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 12 -155.0490276725 -3.942e-06 N 2.138e-04 Y 3.967e-04 Y 2.774e-03 N 6.787e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4082 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5712e-01 4.1884e-01 3.6936e-01 ... 5.8171e-03 2.5455e-03 1.2155e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 13 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.3648e-03, Expected Delta-E: -2.4184e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.22e-03 <<< + >>> Purifying P... IDMP = 6.30e-06 <<< + >>> Purifying P... IDMP = 6.81e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0020748651 -155.0489756224 26.0000623866 -14.9626564067 -155.0489756224 0.04 + 2 0.0004917488 -0.0000514755 26.0000629136 -14.9626636680 -155.0490270979 0.03 + 3 0.0000753007 -0.0000039032 26.0000630562 -14.9626937125 -155.0490310011 0.03 + 4 0.0000337265 -0.0000001144 26.0000631239 -14.9626401826 -155.0490311154 0.03 + 5 0.0000085991 +0.0000000007 26.0000631018 -14.9626831535 -155.0490311147 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490311147 a.u. +CENTER OF MASS: {-0.104851, -0.603155, -0.113961} ANGS +DIPOLE MOMENT: {-0.475878, 1.641820, -0.851537} (|D| = 1.909751) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004635954 0.0006562401 0.0023909000 + 0.0001982075 0.0005283917 -0.0024791404 + -0.0003623008 -0.0005084031 0.0014851564 + -0.0004412429 -0.0006737060 -0.0016116974 + -0.0000018600 0.0000450993 0.0000857949 + 0.0000671719 -0.0000145930 0.0000633717 + -0.0000435210 -0.0000802716 0.0000126095 + 0.0000209368 0.0000447418 0.0000662413 + 0.0000990116 0.0000025056 -0.0000132353 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 13 -155.0490311147 -3.442e-06 N 1.424e-04 Y 2.189e-04 Y 2.365e-03 N 5.610e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4234 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5673e-01 4.1832e-01 3.5960e-01 ... 5.5960e-03 2.8260e-03 1.0077e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 14 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 9.7314e-04, Expected Delta-E: -1.5856e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9282 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.36e-03 <<< + >>> Purifying P... IDMP = 3.00e-06 <<< + >>> Purifying P... IDMP = 1.94e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0016551155 -155.0490019048 26.0000575252 -14.9625941419 -155.0490019048 0.04 + 2 0.0003680951 -0.0000288014 26.0000583976 -14.9626240380 -155.0490307062 0.03 + 3 0.0000646083 -0.0000021547 26.0000586884 -14.9626419951 -155.0490328609 0.03 + 4 0.0000280307 -0.0000000515 26.0000586817 -14.9626055045 -155.0490329125 0.03 + 5 0.0000083810 -0.0000002133 26.0000586435 -14.9626388160 -155.0490331257 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490331257 a.u. +CENTER OF MASS: {-0.104564, -0.602936, -0.113551} ANGS +DIPOLE MOMENT: {-0.479110, 1.639039, -0.855373} (|D| = 1.909885) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004594224 0.0007573852 0.0026492009 + 0.0002357681 0.0004921629 -0.0023204620 + -0.0003670853 -0.0004956419 0.0014191338 + -0.0004335510 -0.0007388972 -0.0017092655 + 0.0000159364 0.0000253900 -0.0000148152 + 0.0000126892 -0.0000016033 -0.0000051392 + 0.0000025519 -0.0000408296 0.0000018595 + -0.0000153070 0.0000012675 0.0000123277 + 0.0000895751 0.0000007704 -0.0000328413 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 14 -155.0490331257 -2.011e-06 N 6.667e-05 Y 1.496e-04 Y 9.731e-04 Y 1.911e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2683 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5682e-01 4.1886e-01 3.6317e-01 ... 5.7098e-03 3.1329e-03 8.8596e-04 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 15 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 5.2765e-04, Expected Delta-E: -1.0179e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9283 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.63e-03 <<< + >>> Purifying P... IDMP = 3.68e-06 <<< + >>> Purifying P... IDMP = 1.22e-15 <<< +THRESPDP set to 3.17e-02 + 1 0.0012431941 -155.0490154464 26.0000604734 -14.9625712793 -155.0490154464 0.04 + 2 0.0002508957 -0.0000173583 26.0000614356 -14.9625915611 -155.0490328047 0.03 + 3 0.0000522360 -0.0000012105 26.0000617154 -14.9626232408 -155.0490340152 0.03 + 4 0.0000337178 -0.0000000242 26.0000616906 -14.9625675855 -155.0490340394 0.03 + 5 0.0000088705 -0.0000000359 26.0000617940 -14.9626118571 -155.0490340753 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0490340753 a.u. +CENTER OF MASS: {-0.103627, -0.602614, -0.113372} ANGS +DIPOLE MOMENT: {-0.488695, 1.636840, -0.855605} (|D| = 1.910531) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004551165 0.0008257700 0.0027952237 + 0.0002440214 0.0004678796 -0.0021958370 + -0.0003143687 -0.0004911091 0.0013556541 + -0.0004275674 -0.0007818568 -0.0017651719 + 0.0000229511 0.0000034505 -0.0000747018 + -0.0000242415 0.0000108750 -0.0000504974 + 0.0000276325 -0.0000013669 -0.0000055728 + -0.0000296189 -0.0000324772 -0.0000248814 + 0.0000460744 -0.0000011623 -0.0000342191 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 15 -155.0490340753 -9.496e-07 Y 9.701e-05 Y 1.773e-04 Y 5.276e-04 Y 1.125e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0490340753 a.u. + +-=#=-----------------------------------=#=- +-=#=- Scan Cycle 46/46 -=#=- +-=#=-----------------------------------=#=- + +-=# Current Grid Point: 7.260570 +-=#=- Constrained Optimization with Lagrange Multipliers +-=# Constraint causes trust radius to increase: 2.295e-02 +-=# Constraint Remainders: +-=# Constraint 0 : -1.397051e-01 +-=#=- Checking Convergence Criteria -=#=- +-=#@ Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=#@ Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=#@ --------------------------------------------------------------------------------------------------- +-=#@ 0 -155.0490340753 - - 9.701e-05 Y 1.773e-04 Y - - - - +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 1 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.0000e-01 +-=# Cartesian Step Size: 1.7012e-02, Expected Delta-E: -3.8199e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9284 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.69e-03 <<< + >>> Purifying P... IDMP = 7.01e-05 <<< + >>> Purifying P... IDMP = 1.02e-08 <<< + >>> Purifying P... IDMP = 5.93e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0033701082 -155.0489329069 26.0001579681 -14.9626893726 -155.0489329069 0.04 + 2 0.0009819142 -0.0002044927 26.0001573451 -14.9624674156 -155.0491373996 0.03 + 3 0.0001820506 -0.0000147179 26.0001566974 -14.9628429231 -155.0491521175 0.03 + 4 0.0001615719 -0.0000004836 26.0001566772 -14.9623931343 -155.0491526011 0.03 + 5 0.0000246058 -0.0000000817 26.0001565943 -14.9626480818 -155.0491526828 0.03 + 6 0.0000101815 -0.0000001850 26.0001566134 -14.9626173843 -155.0491528678 0.03 + 7 0.0000020489 +0.0000001771 26.0001565909 -14.9626141859 -155.0491526907 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0491526907 a.u. +CENTER OF MASS: {-0.103433, -0.603950, -0.116289} ANGS +DIPOLE MOMENT: {-0.487520, 1.657650, -0.830112} (|D| = 1.916916) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000750782 0.0004213486 -0.0004279797 + 0.0001203269 -0.0004927361 0.0020326983 + -0.0002015164 0.0002156074 -0.0004588382 + -0.0000418849 -0.0002572183 -0.0003900959 + -0.0001142561 -0.0005468502 0.0002695322 + -0.0000728851 0.0006399530 -0.0002301123 + 0.0005593905 0.0008575085 0.0001387127 + -0.0003899204 -0.0006876207 -0.0007066601 + 0.0000656728 -0.0001499921 -0.0002272600 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -8.483858e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 1 -155.0491526907 -1.196e-04 N 8.981e-04 N 1.714e-03 N 1.698e-02 N 2.916e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 3.1300 (Good) +-=# Increasing trust radius 1.0000e-01 -> 1.4142e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5483e-01 4.1769e-01 3.4656e-01 ... 4.9873e-02 2.3009e-02 8.5343e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 2 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 1.4142e-01 +-=# Cartesian Step Size: 1.4421e-02, Expected Delta-E: -4.7980e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9286 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.93e-03 <<< + >>> Purifying P... IDMP = 2.03e-05 <<< + >>> Purifying P... IDMP = 8.48e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0029510357 -155.0490991975 26.0002358210 -14.9627985992 -155.0490991975 0.04 + 2 0.0008191241 -0.0001183725 26.0002341153 -14.9630771596 -155.0492175700 0.03 + 3 0.0001829863 -0.0000089931 26.0002336324 -14.9628082384 -155.0492265631 0.03 + 4 0.0001341687 -0.0000002437 26.0002335587 -14.9631355407 -155.0492268068 0.03 + 5 0.0000174052 -0.0000000763 26.0002335162 -14.9629611666 -155.0492268831 0.03 + 6 0.0000023311 -0.0000001093 26.0002335541 -14.9629726911 -155.0492269924 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492269924 a.u. +CENTER OF MASS: {-0.102781, -0.604274, -0.119104} ANGS +DIPOLE MOMENT: {-0.491873, 1.665359, -0.817831} (|D| = 1.919429) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001642017 -0.0002125326 -0.0015883813 + -0.0002179053 -0.0005005128 0.0016176106 + -0.0000879403 -0.0001120816 -0.0003487362 + 0.0000062732 0.0001526016 0.0003503723 + -0.0002437624 -0.0003867718 0.0006188582 + 0.0003617368 0.0006236350 0.0000043946 + 0.0003295002 0.0006361339 -0.0001645706 + -0.0001610370 -0.0003429073 -0.0005307501 + 0.0001773374 0.0001424439 0.0000412057 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -5.148868e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 2 -155.0492269924 -7.430e-05 N 6.750e-04 N 9.675e-04 N 1.442e-02 N 2.419e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.5486 (Good) +-=# Increasing trust radius 1.4142e-01 -> 2.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5652e-01 4.1757e-01 3.5320e-01 ... 4.9628e-02 2.3023e-02 3.6294e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 3 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.0000e-01 +-=# Cartesian Step Size: 1.3453e-02, Expected Delta-E: -5.1409e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.58e-03 <<< + >>> Purifying P... IDMP = 1.71e-05 <<< + >>> Purifying P... IDMP = 5.14e-10 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0027211443 -155.0491739876 26.0003108895 -14.9629633369 -155.0491739876 0.04 + 2 0.0008142585 -0.0001076824 26.0003098531 -14.9632203658 -155.0492816699 0.03 + 3 0.0002283859 -0.0000082268 26.0003097670 -14.9628642744 -155.0492898968 0.03 + 4 0.0001467116 -0.0000002497 26.0003097765 -14.9632625986 -155.0492901464 0.03 + 5 0.0000088926 -0.0000000646 26.0003096227 -14.9630830500 -155.0492902111 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0492902111 a.u. +CENTER OF MASS: {-0.101675, -0.603118, -0.121527} ANGS +DIPOLE MOMENT: {-0.501626, 1.663308, -0.811384} (|D| = 1.917438) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001975673 -0.0005725034 -0.0009072447 + -0.0001879021 0.0000387635 -0.0001632043 + -0.0001049892 -0.0003018616 0.0003007399 + -0.0000554560 0.0001803437 0.0002113173 + -0.0001498656 0.0000051648 0.0005279201 + 0.0004819009 0.0003360945 0.0001825048 + 0.0000058964 0.0001133645 -0.0001376151 + 0.0000722388 0.0001107702 -0.0000341445 + 0.0001357420 0.0000898648 0.0000197218 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -3.123598e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 3 -155.0492902111 -6.322e-05 N 5.193e-04 N 9.746e-04 N 1.345e-02 N 1.985e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2297 (Good) +-=# Increasing trust radius 2.0000e-01 -> 2.8284e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5638e-01 4.1748e-01 3.5697e-01 ... 4.5798e-02 2.2822e-02 2.9990e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 4 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 2.8284e-01 +-=# Cartesian Step Size: 9.3585e-03, Expected Delta-E: -2.3317e-05 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.79e-03 <<< + >>> Purifying P... IDMP = 1.10e-05 <<< + >>> Purifying P... IDMP = 2.24e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0022529604 -155.0492478185 26.0003772939 -14.9630581805 -155.0492478185 0.04 + 2 0.0006877138 -0.0000642787 26.0003775524 -14.9632817361 -155.0493120971 0.03 + 3 0.0001870477 -0.0000047565 26.0003776792 -14.9630081145 -155.0493168537 0.03 + 4 0.0001162840 -0.0000001476 26.0003777328 -14.9633147979 -155.0493170013 0.03 + 5 0.0000052707 -0.0000000409 26.0003777022 -14.9631766803 -155.0493170422 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493170422 a.u. +CENTER OF MASS: {-0.100772, -0.601934, -0.122784} ANGS +DIPOLE MOMENT: {-0.511326, 1.662368, -0.804734} (|D| = 1.916382) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000467616 -0.0002700060 0.0001465369 + -0.0000515498 0.0002197635 -0.0008674953 + -0.0000536899 -0.0001529888 0.0004842705 + -0.0000934266 -0.0000444630 -0.0002053341 + -0.0000361541 0.0001251614 0.0001715386 + 0.0002387772 0.0001262078 0.0001005262 + -0.0000979324 -0.0001591577 0.0000122929 + 0.0000707051 0.0000953246 0.0001470406 + 0.0000700290 0.0000601603 0.0000106257 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.895049e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 4 -155.0493170422 -2.683e-05 N 3.090e-04 N 4.721e-04 N 9.358e-03 N 1.505e-02 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1507 (Good) +-=# Increasing trust radius 2.8284e-01 -> 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5617e-01 4.1861e-01 3.5172e-01 ... 3.5471e-02 2.2545e-02 2.7764e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 5 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 4.7290e-03, Expected Delta-E: -9.1464e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.88e-03 <<< + >>> Purifying P... IDMP = 4.77e-06 <<< + >>> Purifying P... IDMP = 3.41e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014971230 -155.0493008810 26.0004211105 -14.9630595176 -155.0493008810 0.04 + 2 0.0004666144 -0.0000250296 26.0004218609 -14.9631773798 -155.0493259107 0.03 + 3 0.0000904223 -0.0000018435 26.0004222632 -14.9630565629 -155.0493277542 0.03 + 4 0.0000687684 -0.0000000807 26.0004223521 -14.9632094059 -155.0493278349 0.03 + 5 0.0000046780 +0.0000000172 26.0004222768 -14.9631282453 -155.0493278177 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493278177 a.u. +CENTER OF MASS: {-0.100324, -0.601445, -0.123309} ANGS +DIPOLE MOMENT: {-0.517852, 1.662818, -0.800191} (|D| = 1.916622) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000926721 0.0000877010 0.0006024115 + 0.0000489018 0.0001710483 -0.0006416384 + -0.0000257731 -0.0000719083 0.0003136910 + -0.0001155802 -0.0001768168 -0.0003821734 + 0.0000022924 0.0000528006 -0.0000323840 + 0.0000529225 0.0000328587 -0.0000131206 + -0.0001052127 -0.0001260959 0.0000653500 + 0.0000396466 0.0000238961 0.0001224903 + 0.0000101286 0.0000065226 -0.0000346274 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.150005e-02 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 5 -155.0493278177 -1.078e-05 N 1.051e-04 Y 1.273e-04 Y 4.729e-03 N 7.814e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1781 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5665e-01 4.1847e-01 3.5452e-01 ... 2.3958e-02 2.0312e-02 2.7254e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 6 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.7402e-03, Expected Delta-E: -5.5267e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9277 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.73e-03 <<< + >>> Purifying P... IDMP = 4.14e-06 <<< + >>> Purifying P... IDMP = 2.89e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0014943892 -155.0493090247 26.0004524504 -14.9630279420 -155.0493090247 0.04 + 2 0.0004531864 -0.0000237224 26.0004536102 -14.9631635661 -155.0493327471 0.03 + 3 0.0000718695 -0.0000016760 26.0004539304 -14.9630401681 -155.0493344230 0.03 + 4 0.0000666118 -0.0000000542 26.0004539562 -14.9631940701 -155.0493344772 0.03 + 5 0.0000066807 -0.0000000355 26.0004540303 -14.9631130847 -155.0493345127 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493345127 a.u. +CENTER OF MASS: {-0.100052, -0.601207, -0.123424} ANGS +DIPOLE MOMENT: {-0.523784, 1.662280, -0.798628} (|D| = 1.917115) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001835684 0.0003620245 0.0007841192 + 0.0000913126 0.0000797746 -0.0004061499 + 0.0000205742 -0.0000119669 0.0001897983 + -0.0001414062 -0.0002520975 -0.0004621122 + 0.0000189253 -0.0000250514 -0.0001277676 + -0.0000708812 -0.0000273083 -0.0000798607 + -0.0000838142 -0.0000955069 0.0000622990 + 0.0000147142 -0.0000460870 0.0000702392 + -0.0000329925 0.0000162231 -0.0000305676 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -6.979799e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 6 -155.0493345127 -6.695e-06 N 1.521e-04 Y 2.572e-04 Y 2.740e-03 N 4.675e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2114 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5671e-01 4.1870e-01 3.6651e-01 ... 2.3195e-02 9.1663e-03 2.4176e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 7 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 2.0591e-03, Expected Delta-E: -6.1083e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9280 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.82e-03 <<< + >>> Purifying P... IDMP = 1.26e-05 <<< + >>> Purifying P... IDMP = 3.21e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0026114872 -155.0492486408 26.0004826904 -14.9629111531 -155.0492486408 0.04 + 2 0.0007786735 -0.0000876117 26.0004848845 -14.9630905422 -155.0493362525 0.03 + 3 0.0001221842 -0.0000063977 26.0004856333 -14.9629441200 -155.0493426502 0.03 + 4 0.0000956117 -0.0000001867 26.0004857270 -14.9631497374 -155.0493428369 0.03 + 5 0.0000144632 -0.0000000267 26.0004857653 -14.9630248166 -155.0493428636 0.03 + 6 0.0000049898 -0.0000001290 26.0004857350 -14.9630341474 -155.0493429926 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493429926 a.u. +CENTER OF MASS: {-0.099777, -0.600993, -0.122992} ANGS +DIPOLE MOMENT: {-0.532792, 1.658509, -0.801669} (|D| = 1.917601) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003016364 0.0006918023 0.0009318141 + 0.0001275500 -0.0000213853 -0.0001275164 + 0.0000705271 0.0000068370 0.0000430320 + -0.0001767443 -0.0003367845 -0.0005341518 + 0.0000307808 -0.0001207753 -0.0001896055 + -0.0001914031 -0.0000979145 -0.0001310211 + -0.0000502012 -0.0000280751 0.0000505817 + -0.0000133420 -0.0001041840 -0.0000100523 + -0.0000988045 0.0000104825 -0.0000330779 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -4.236395e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 7 -155.0493429926 -8.480e-06 N 3.160e-04 N 4.981e-04 N 2.059e-03 N 3.767e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.3883 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5681e-01 4.1881e-01 3.7167e-01 ... 2.3575e-02 4.7652e-03 2.0761e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 8 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.8069e-03, Expected Delta-E: -6.7724e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9275 (1030 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.79e-03 <<< + >>> Purifying P... IDMP = 2.60e-05 <<< + >>> Purifying P... IDMP = 1.47e-09 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0040627765 -155.0491158712 26.0004974730 -14.9628180799 -155.0491158712 0.04 + 2 0.0011597604 -0.0002183066 26.0005003216 -14.9629919293 -155.0493341778 0.03 + 3 0.0001866771 -0.0000160619 26.0005012029 -14.9629042460 -155.0493502397 0.03 + 4 0.0000531419 -0.0000004565 26.0005013543 -14.9630101309 -155.0493506962 0.03 + 5 0.0000163827 -0.0000000579 26.0005014859 -14.9629437890 -155.0493507542 0.03 + 6 0.0000051396 -0.0000003094 26.0005014455 -14.9629576609 -155.0493510636 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493510636 a.u. +CENTER OF MASS: {-0.099545, -0.600891, -0.121699} ANGS +DIPOLE MOMENT: {-0.542959, 1.649915, -0.812791} (|D| = 1.917721) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003331661 0.0007852419 0.0007948542 + 0.0001453591 -0.0000500740 0.0000538939 + 0.0000872062 -0.0000225058 -0.0000183952 + -0.0001639165 -0.0003401880 -0.0004610898 + 0.0000303588 -0.0001738446 -0.0001489650 + -0.0002303405 -0.0001123912 -0.0001223548 + -0.0000009016 0.0000287540 0.0000133219 + -0.0000557761 -0.0001389860 -0.0000854223 + -0.0001451538 0.0000239979 -0.0000258396 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -2.572650e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 8 -155.0493510636 -8.071e-06 N 3.577e-04 N 6.202e-04 N 1.807e-03 N 3.643e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.1918 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5660e-01 4.1887e-01 3.6232e-01 ... 2.3502e-02 3.6702e-03 2.4699e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 9 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.5567e-03, Expected Delta-E: -2.9045e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9281 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.47e-03 <<< + >>> Purifying P... IDMP = 3.42e-06 <<< + >>> Purifying P... IDMP = 2.25e-11 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0015469974 -155.0493211381 26.0004989592 -14.9629533564 -155.0493211381 0.04 + 2 0.0003984949 -0.0000316190 26.0004992185 -14.9629243791 -155.0493527571 0.03 + 3 0.0001039764 -0.0000023119 26.0004993455 -14.9629984164 -155.0493550690 0.03 + 4 0.0000611033 -0.0000000615 26.0004993667 -14.9628839258 -155.0493551304 0.03 + 5 0.0000075766 -0.0000000260 26.0004993499 -14.9629575196 -155.0493551564 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493551564 a.u. +CENTER OF MASS: {-0.099504, -0.601004, -0.120820} ANGS +DIPOLE MOMENT: {-0.543307, 1.644896, -0.821589} (|D| = 1.917257) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002032366 0.0004517854 0.0004730677 + 0.0000800691 0.0000110678 -0.0000499951 + 0.0000509173 -0.0000556577 0.0000347195 + -0.0001086239 -0.0002153365 -0.0002832669 + 0.0000150351 -0.0001021885 -0.0000369426 + -0.0001063235 -0.0000451924 -0.0000475371 + 0.0000053300 0.0000330482 -0.0000088361 + -0.0000260939 -0.0000837290 -0.0000646854 + -0.0001135433 0.0000062091 -0.0000165239 +-=#=- Now Returning to Optimizer -=#=- +-=# Constraint Remainders: +-=# Constraint 0 : -1.563438e-03 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 9 -155.0493551564 -4.093e-06 N 1.842e-04 Y 3.205e-04 Y 1.557e-03 N 3.646e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.4091 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5609e-01 4.1898e-01 3.5221e-01 ... 1.8964e-02 3.3249e-03 3.1191e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 10 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 1.6466e-03, Expected Delta-E: -1.8440e-06 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.21e-03 <<< + >>> Purifying P... IDMP = 2.62e-06 <<< + >>> Purifying P... IDMP = 1.62e-11 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0007247118 -155.0493469283 26.0004946590 -14.9630749275 -155.0493469283 0.04 + 2 0.0002047169 -0.0000098630 26.0004935869 -14.9629265066 -155.0493567913 0.03 + 3 0.0001348274 -0.0000006067 26.0004931130 -14.9631124152 -155.0493573980 0.04 + 4 0.0000401629 -0.0000001112 26.0004932406 -14.9629553670 -155.0493575091 0.03 + 5 0.0000056931 +0.0000000321 26.0004930652 -14.9629999989 -155.0493574770 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493574770 a.u. +CENTER OF MASS: {-0.099460, -0.601135, -0.119965} ANGS +DIPOLE MOMENT: {-0.538731, 1.641598, -0.829588} (|D| = 1.916583) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000465758 0.0000335862 0.0001857655 + -0.0000220004 0.0000750795 -0.0002872036 + 0.0000109493 -0.0000625310 0.0001542347 + -0.0000537122 -0.0000804468 -0.0001335327 + 0.0000017833 0.0000117325 0.0000617177 + 0.0000434509 0.0000370042 0.0000340326 + -0.0000030026 -0.0000104658 -0.0000159302 + 0.0000216395 -0.0000030287 -0.0000047160 + -0.0000456879 -0.0000009226 0.0000056323 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 10 -155.0493574770 -2.321e-06 N 6.045e-05 Y 8.941e-05 Y 1.647e-03 N 3.750e-03 N +-=# Adjusting Trust Radius +-=# Step Quality: 1.2584 (Good) +-=# Keeping trust radius at 3.0000e-01 +-=# Updating Hessian with BFGS +-=# Hessian Eigenvalues: 5.5631e-01 4.1895e-01 3.5892e-01 ... 1.4778e-02 3.3040e-03 3.0302e-03 +-=#=-----------------------------------=#=- +-=#=- Optimization Cycle 11 -=#=- +-=#=-----------------------------------=#=- +-=# Finding Optimization Step, Current Trust Radius: 3.0000e-01 +-=# Cartesian Step Size: 6.5716e-04, Expected Delta-E: -4.5266e-07 +-=# Updating Cartesian Coordinates +-=#=- Getting Energy and Gradient -=#=- +-=#=- (We'll Be Right Back) -=#=- +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 9279 (1031 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 5.39e-04 <<< + >>> Purifying P... IDMP = 5.14e-07 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.17e-02 + 1 0.0003764544 -155.0493551344 26.0004944225 -14.9630307774 -155.0493551344 0.04 + 2 0.0001090838 -0.0000025314 26.0004938713 -14.9629622463 -155.0493576658 0.03 + 3 0.0000618993 -0.0000001697 26.0004936338 -14.9630566292 -155.0493578355 0.03 + 4 0.0000198725 -0.0000000053 26.0004936165 -14.9629775001 -155.0493578407 0.03 + 5 0.0000025635 -0.0000000115 26.0004936309 -14.9629997776 -155.0493578522 0.03 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -155.0493578522 a.u. +CENTER OF MASS: {-0.099336, -0.601092, -0.119424} ANGS +DIPOLE MOMENT: {-0.536749, 1.640041, -0.833322} (|D| = 1.916314) DEBYE +GPU Memory: 27184 Mb +GPU Memory: 27184 Mb + +Running Mulliken population analysis... + + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000324054 -0.0000023932 0.0001903914 + -0.0000216318 0.0000738760 -0.0003429167 + -0.0000078995 -0.0000682844 0.0001865833 + -0.0000444801 -0.0000748040 -0.0001302939 + 0.0000004608 0.0000309107 0.0000523288 + 0.0000518025 0.0000406412 0.0000345916 + -0.0000054324 -0.0000186125 -0.0000080949 + 0.0000153499 0.0000150190 0.0000105390 + -0.0000205738 0.0000036462 0.0000068748 +-=#=- Now Returning to Optimizer -=#=- +-=# All Constraints Satisfied to within 1.0e-3 +-=#=- Checking Convergence Criteria -=#=- +-=# Cycle Energy Delta-E Gradient-RMS Gradient-Max Displace-RMS Displace-Max +-=# Crit: 1.000e-06 3.000e-04 4.500e-04 1.200e-03 1.800e-03 +-=# --------------------------------------------------------------------------------------------------- +-=#@ 11 -155.0493578522 -3.752e-07 Y 7.355e-05 Y 1.213e-04 Y 6.572e-04 Y 1.479e-03 Y +-=#=-----------------------------------=#=- +-=#=- Optimization Converged. -=#=- +-=#=-----------------------------------=#=- +-=#=- Optimized Energy: -155.0493578522 a.u. +Writing out molden info +Total processing time: 169.67 sec + + Job finished: Sun Nov 3 12:44:00 2019 + diff --git a/arkane/data/terachem/ethylamine_freq_output.out b/arkane/data/terachem/ethylamine_freq_output.out new file mode 100644 index 0000000000..45090f056a --- /dev/null +++ b/arkane/data/terachem/ethylamine_freq_output.out @@ -0,0 +1,4130 @@ +Startfile from command line: input.in + + + *********************************************************** + * TeraChem v1.9-2018.07-dev * + * Hg Version: 83b657a651d5 * + * Development Version * + * Compiled without textures * + * Chemistry at the Speed of Graphics! * + *********************************************************** + * This program may only be used in connection with * + * a valid license from PetaChem, LLC. Use of this program * + * or results thereof indicates acceptance of all terms * + * and conditions stated in the license and that a valid * + * license agreement between the user and PetaChem, LLC * + * exists. PetaChem, LLC does not warrant the correctness * + * of results or their suitability for any purpose. * + * Please email bugs, suggestions, and comments to * + * help@petachem.com * + * * + *********************************************************** + + + *********************************************************** + * Compiled by toddmtz Tue Sep 18 21:35:53 PDT 2018 * + * Supported architectures: sm_30 sm_50 sm_61 sm_70 * + * Cuda compilation tools, release 9.2, V9.2.148 * + *********************************************************** + + + Job started Sun Oct 20 14:09:39 2019 + On g001 (available memory: 371862 MB) + +######################################### RUNTIME INFO ########################################## +terachem input.in + +NVRM version: NVIDIA UNIX x86_64 Kernel Module 418.67 Sat Apr 6 03:07:24 CDT 2019 +GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-28) (GCC) + + linux-vdso.so.1 => (0x00002aaaaaacd000) + libcurl.so.4 => /lib64/libcurl.so.4 (0x00002aaaaaccf000) + libintbox.so.1 => /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/lib/libintbox.so.1 (0x00002aaaaaf38000) + libthcbox.so.1 => /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/lib/libthcbox.so.1 (0x00002aaac92f2000) + libgridbox.so.1 => /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/lib/libgridbox.so.1 (0x00002aaacac0c000) + libdftbox.so.1 => /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/lib/libdftbox.so.1 (0x00002aaacb0f1000) + libcibox.so.1 => /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/lib/libcibox.so.1 (0x00002aaacb3d6000) + libcuda.so.1 => /cm/local/apps/cuda/libs/current/lib64/libcuda.so.1 (0x00002aaacb7ad000) + libcudart.so.9.2 => /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/lib/libcudart.so.9.2 (0x00002aaacc922000) + libcublas.so.9.2 => /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/lib/libcublas.so.9.2 (0x00002aaaccb8c000) + libcusparse.so.9.2 => 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+ libssl3.so => /lib64/libssl3.so (0x00002aaadbccb000) + libsmime3.so => /lib64/libsmime3.so (0x00002aaadbf19000) + libnss3.so => /lib64/libnss3.so (0x00002aaadc140000) + libnssutil3.so => /lib64/libnssutil3.so (0x00002aaadc46d000) + libplds4.so => /lib64/libplds4.so (0x00002aaadc69c000) + libplc4.so => /lib64/libplc4.so (0x00002aaadc8a0000) + libnspr4.so => /lib64/libnspr4.so (0x00002aaadcaa5000) + libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00002aaadcce3000) + libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00002aaadcf30000) + libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00002aaadd218000) + libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00002aaadd44b000) + liblber-2.4.so.2 => /lib64/liblber-2.4.so.2 (0x00002aaadd64f000) + libldap-2.4.so.2 => /lib64/libldap-2.4.so.2 (0x00002aaadd85e000) + libz.so.1 => /lib64/libz.so.1 (0x00002aaaddab3000) + librt.so.1 => /lib64/librt.so.1 (0x00002aaaddcc9000) + libnvidia-fatbinaryloader.so.418.67 => /cm/local/apps/cuda/libs/current/lib64/libnvidia-fatbinaryloader.so.418.67 (0x00002aaadded1000) + libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00002aaade11f000) + libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00002aaade32d000) + libresolv.so.2 => /lib64/libresolv.so.2 (0x00002aaade531000) + libsasl2.so.3 => /lib64/libsasl2.so.3 (0x00002aaade74a000) + libselinux.so.1 => /lib64/libselinux.so.1 (0x00002aaade967000) + libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00002aaadeb8e000) + libpcre.so.1 => /lib64/libpcre.so.1 (0x00002aaadedc5000) + libfreebl3.so => /lib64/libfreebl3.so (0x00002aaadf027000) +################################################################################################# + + ********************** License Check ********************** + * Use license from: /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/license.dat + * Available Host id: E4434B0CFAEC + * Available Host id: E4434B0CFAEE + * Available Host id: E4434B0CFB0C + * Available Host id: E4434B0CFB0D + * Available Host id: 80000886FE80 + * Available Host id: 80000086FE80 + * License Host id: E4434B0CFAEC + * License expires: 2021-06-13 + ********************** License OK ************************* +Scratch directory: scr +Random number seed: 172255786 + +XYZ coordinates coord.xyz +Jobname: output +Molden File Output: scr/output.molden +Using basis set: 6-31gs +dmrgstart not found +Spin multiplicity: 1 +DIIS will use up to 10 vectors. +WF convergence threshold: 3.00e-05 +Using DIIS algorithm to converge WF +Maximum number of SCF iterations: 100 +Incremental fock with rebuild every 8 iterations +Will switch to conventional Fock if diffuse functions are detected +X-matrix tolerance: 1.00e-04 +PRECISION: DYNAMIC +DFT Functional requested: b3lyp +Method: B3LYP + Hartree-Fock exact exchange: 0.20 + Slater exchange functional: 0.80 + Becke 1988 exchange functional: 0.72 + Lee-Yang-Parr correlation functional: 0.81 + VWN(I) correlation functional: 0.19 +Wavefunction: RESTRICTED +DFT grid type: 0 +Using a single DFT grid. +Initial guess generated by maximum overlap + +******************************************** +********** FREQUENCY ANALYSIS ************** +******************************************** + +using 2 out of 2 CUDA devices + Device 0: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 0 + Device 1: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 1 +------------------------------------------------------------------- +Compiled with MAGMA support. MAGMA parameters: + Matrices larger than 5000 square will be treated with MAGMA + (Change by setting the MagmaMinN environment variable) + Magma will use 1 out of 2 GPUs + (Change by setting the MagmaNGPUs environment variable) +------------------------------------------------------------------- + CPU Memory Available: 48172.62 MegaWords + GPU Memory Available: 3804.06 MegaWords + Maximum recommended basis set size: 23500 basis functions + (limited by GPU memory) +------------------------------------------------------------------- +Using d-functions. Configuring GPUs accordingly. +0: CUBLAS initialized, available GPU memory: 26610MB +1: CUBLAS initialized, available GPU memory: 26610MB + + +Basis set: 6-31gs +Total atoms: 10 +Total charge: 0 +Total electrons: 26 (13-alpha, 13-beta) +Number electrons modeled by ECPs: 0 +Total orbitals: 59 +Total AO shells: 32 (23 S-shells; 6 P-shells; 3 D-shells; 0 F-shells; 0 G-shells) +Spin multiplicity: 1 +Nuclear repulsion energy (QM atoms): 82.497220175712 a.u. + +********************************************************************* +*** Frequency Analysis by Finite Difference of Analytic Gradients *** +********************************************************************* +Search for computed Hessian in scr/Hessian.bin ... ...Hessian not found. +Search for restart file in scr/Hessian.restart ... ...No restart file found. +Compute Hessian from scratch. +Computing the Hessian via finite differences with a 3 point formula +Using displacements of 0.0050 bohr +Numerical Hessian requires 60 displacements + +*** Reference Geometry *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.77e-15 <<< +THRESPDP set to 1.00e+00 + 1 0.3835728870 -134.1583636608 25.9970918002 -15.6792895467 -134.1583636608 0.03 + 2 0.3602123199 -0.3505272184 25.9986930304 -17.1987916310 -134.5088908792 0.03 + 3 0.0450690288 -0.6447103411 25.9982088553 -16.4156862788 -135.1536012203 0.02 + 4 0.0051814047 -0.0165954609 25.9982515841 -16.4905378295 -135.1701966812 0.02 + 5 0.0021400706 -0.0001675889 25.9982478026 -16.4925527030 -135.1703642701 0.02 + 6 0.0010089711 -0.0000306047 25.9982508439 -16.4941993709 -135.1703948748 0.02 + 7 0.0001232638 -0.0000051629 25.9982503621 -16.4944575455 -135.1704000377 0.02 +THRESPDP set to 3.88e-02 + 8 0.0000393518 -0.0000043829 25.9982502258 -16.4945990975 -135.1704044206 0.03 + 9 0.0000070995 -0.0000000606 25.9982502774 -16.4945658307 -135.1704044812 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704044812 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.369289, 0.795491, 1.141807} (|D| = 1.439758) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb +Writing out molden info +Completed initial gradient at reference geometry + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005138174 0.0005368766 0.0002940210 + -0.0004024853 -0.0003825582 0.0000829325 + -0.0001630428 0.0001939657 0.0008833498 + 0.0002885413 -0.0001536402 -0.0000290105 + -0.0000126217 0.0003354776 0.0000452386 + 0.0000042866 -0.0002708168 -0.0000153955 + -0.0002171092 0.0001137696 -0.0003427400 + 0.0002244638 -0.0000755604 -0.0001997015 + 0.0001022660 -0.0004715733 -0.0001242000 + -0.0003381143 0.0001740605 -0.0005944940 +--------------------------------------------------- +Net gradient: 1.741494e-09 1.018871e-09 3.036818e-10 +Net torque: 3.181883e-04 7.190962e-04 9.972753e-04 + +Total Dipole Moment: {0.145288, 0.312968, 0.449218} (|D| = 0.566440) a.u. + +Maximum gradient component at reference geometry: 8.83e-04 +Deal with potential Hessian restart +Will write Hessian.restart file +Positioned restart file at start of displacements + +*** Displacement 1 *** + Molecular Geometry (bohr) + N 2.375236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.64e-03 <<< + >>> Purifying P... IDMP = 3.01e-06 <<< + >>> Purifying P... IDMP = 1.17e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0005291868 -135.1703909804 25.9982458148 -16.4944249423 -135.1703909804 0.03 + 2 0.0002451501 -0.0000030453 25.9982468313 -16.4950464645 -135.1703940257 0.03 + 3 0.0002111138 -0.0000000380 25.9982463710 -16.4944811770 -135.1703940637 0.02 + 4 0.0000179044 -0.0000003068 25.9982466545 -16.4947378002 -135.1703943706 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703943706 a.u. +CENTER OF MASS: {0.685117, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.365442, 0.794797, 1.143914} (|D| = 1.440066) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0034506031 0.0002580453 0.0003939805 + -0.0011340451 -0.0003589036 0.0004529931 + -0.0001693612 0.0001984763 0.0009329055 + 0.0001543198 -0.0001990009 0.0001160240 + -0.0000150750 0.0003246771 0.0000535111 + 0.0000023098 -0.0002701543 -0.0000209095 + -0.0002055564 0.0001121474 -0.0003429891 + 0.0002309983 -0.0000760893 -0.0001990877 + -0.0002146176 -0.0003816343 -0.0000908240 + -0.0020995750 0.0003924377 -0.0012956034 +--------------------------------------------------- +Net gradient: 7.734243e-10 1.276459e-09 4.271949e-10 +Net torque: 3.274651e-04 6.849643e-04 9.890789e-04 + +Total Dipole Moment: {0.143775, 0.312695, 0.450047} (|D| = 0.566561) a.u. + + +*** Displacement 2 *** + Molecular Geometry (bohr) + N 2.365236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.76e-03 <<< + >>> Purifying P... IDMP = 9.62e-06 <<< + >>> Purifying P... IDMP = 1.66e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0010484397 -135.1703854723 25.9982555366 -16.4950224251 -135.1703854723 0.03 + 2 0.0004824949 -0.0000121503 25.9982532870 -16.4937873383 -135.1703976226 0.03 + 3 0.0004424968 -0.0000003861 25.9982542349 -16.4949151766 -135.1703980087 0.03 + 4 0.0000347408 -0.0000010846 25.9982538136 -16.4944029904 -135.1703990932 0.02 + 5 0.0000125543 +0.0000000288 25.9982537638 -16.4943915115 -135.1703990645 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703990645 a.u. +CENTER OF MASS: {0.683473, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.373353, 0.796082, 1.139887} (|D| = 1.439612) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0024263713 0.0008066689 0.0002239498 + 0.0003392122 -0.0004097672 -0.0003285572 + -0.0001540489 0.0001996212 0.0008456720 + 0.0004268513 -0.0001088517 -0.0001698185 + -0.0000105323 0.0003456317 0.0000405053 + 0.0000061792 -0.0002734916 -0.0000097833 + -0.0002287988 0.0001148394 -0.0003423742 + 0.0002172563 -0.0000759890 -0.0002002497 + 0.0004205883 -0.0005589359 -0.0001592349 + 0.0014096609 -0.0000397239 0.0000998902 +--------------------------------------------------- +Net gradient: -2.999153e-09 1.903839e-09 -4.749578e-10 +Net torque: 3.108832e-04 7.493663e-04 1.007173e-03 + +Total Dipole Moment: {0.146887, 0.313200, 0.448463} (|D| = 0.566382) a.u. + + +*** Displacement 3 *** + Molecular Geometry (bohr) + N 2.370236 0.070481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10011 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.96e-03 <<< + >>> Purifying P... IDMP = 4.46e-06 <<< + >>> Purifying P... IDMP = 2.82e-11 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0007645640 -135.1703882258 25.9982472066 -16.4944370082 -135.1703882258 0.03 + 2 0.0004743804 -0.0000053953 25.9982482369 -16.4956718899 -135.1703936211 0.03 + 3 0.0003068709 -0.0000007171 25.9982474110 -16.4946822843 -135.1703943383 0.03 + 4 0.0000197446 -0.0000005451 25.9982477331 -16.4950272518 -135.1703948833 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703948833 a.u. +CENTER OF MASS: {0.684295, 0.093555, 0.507224} ANGS +DIPOLE MOMENT: {0.369034, 0.792334, 1.139927} (|D| = 1.436459) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002184130 0.0033022675 -0.0004897311 + -0.0004656896 -0.0008713947 0.0003014893 + -0.0001081881 0.0002421098 0.0008482537 + 0.0003221986 -0.0001375292 -0.0000637264 + -0.0001469786 0.0003036908 0.0001873849 + 0.0000070058 -0.0002614552 -0.0000131275 + -0.0002192538 0.0001122989 -0.0003393966 + 0.0002225485 -0.0000785110 -0.0002190504 + 0.0001133683 -0.0024839861 0.0000729633 + 0.0000565778 -0.0001274896 -0.0002850609 +--------------------------------------------------- +Net gradient: 1.703005e-09 1.247783e-09 -1.456655e-09 +Net torque: 3.132543e-04 6.968114e-04 1.019939e-03 + +Total Dipole Moment: {0.145188, 0.311726, 0.448479} (|D| = 0.565142) a.u. + + +*** Displacement 4 *** + Molecular Geometry (bohr) + N 2.370236 0.060481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10011 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.36e-03 <<< + >>> Purifying P... IDMP = 7.33e-06 <<< + >>> Purifying P... IDMP = 9.95e-11 <<< + >>> Purifying P... IDMP = 6.11e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0010605660 -135.1703877594 25.9982523463 -16.4946525270 -135.1703877594 0.03 + 2 0.0004815009 -0.0000112931 25.9982522860 -16.4934658615 -135.1703990524 0.03 + 3 0.0004275398 -0.0000004926 25.9982532274 -16.4945882082 -135.1703995450 0.03 + 4 0.0000284471 -0.0000010675 25.9982528992 -16.4940969455 -135.1704006125 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704006125 a.u. +CENTER OF MASS: {0.684295, 0.091911, 0.507224} ANGS +DIPOLE MOMENT: {0.369868, 0.798417, 1.143716} (|D| = 1.443038) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007838631 -0.0021773373 0.0010643177 + -0.0003415292 0.0001015205 -0.0001470188 + -0.0002168855 0.0001502159 0.0009269583 + 0.0002587785 -0.0001705105 0.0000074109 + 0.0001221943 0.0003671426 -0.0000961202 + 0.0000016954 -0.0002802740 -0.0000179005 + -0.0002152539 0.0001151530 -0.0003464328 + 0.0002279675 -0.0000725597 -0.0001826701 + 0.0000940196 0.0014974160 -0.0003140250 + -0.0007148492 0.0004692361 -0.0008945206 +--------------------------------------------------- +Net gradient: 6.875564e-10 2.674286e-09 -1.170096e-09 +Net torque: 3.153586e-04 7.420912e-04 9.727444e-04 + +Total Dipole Moment: {0.145516, 0.314119, 0.449969} (|D| = 0.567730) a.u. + + +*** Displacement 5 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.189536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10010 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.96e-03 <<< + >>> Purifying P... IDMP = 5.13e-06 <<< + >>> Purifying P... IDMP = 3.74e-11 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0009243005 -135.1703937166 25.9982449650 -16.4949603941 -135.1703937166 0.03 + 2 0.0004024960 -0.0000046477 25.9982446879 -16.4958427282 -135.1703983643 0.03 + 3 0.0002934885 -0.0000005457 25.9982441098 -16.4950068128 -135.1703989100 0.02 + 4 0.0000129539 -0.0000004333 25.9982442635 -16.4953248818 -135.1703993433 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703993433 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.508046} ANGS +DIPOLE MOMENT: {0.372083, 0.794000, 1.131800} (|D| = 1.431731) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005865932 -0.0002651033 0.0016915019 + -0.0002222130 -0.0003005755 -0.0006050508 + -0.0000031904 0.0002509824 0.0007313169 + 0.0002834941 -0.0001622879 0.0000078830 + 0.0000417852 0.0003650816 -0.0000048758 + 0.0000025250 -0.0002724248 0.0000000057 + -0.0002166553 0.0001202353 -0.0003277510 + 0.0002225016 -0.0000979234 -0.0002382798 + 0.0001398319 -0.0000028770 -0.0002562015 + -0.0008346684 0.0003648952 -0.0009985478 +--------------------------------------------------- +Net gradient: 4.042890e-09 2.561493e-09 6.668284e-10 +Net torque: 3.391290e-04 7.182893e-04 9.981732e-04 + +Total Dipole Moment: {0.146388, 0.312381, 0.445281} (|D| = 0.563282) a.u. + + +*** Displacement 6 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.199536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10011 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.11e-03 <<< + >>> Purifying P... IDMP = 1.14e-05 <<< + >>> Purifying P... IDMP = 1.92e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0011227924 -135.1703913382 25.9982561602 -16.4939781440 -135.1703913382 0.03 + 2 0.0003040946 -0.0000111178 25.9982564747 -16.4934404514 -135.1704024560 0.02 + 3 0.0003531154 +0.0000001587 25.9982571972 -16.4942055558 -135.1704022972 0.02 + 4 0.0000232266 -0.0000007408 25.9982568266 -16.4937948811 -135.1704030381 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704030381 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.506402} ANGS +DIPOLE MOMENT: {0.366724, 0.796926, 1.151658} (|D| = 1.447720) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004282689 0.0013172353 -0.0010883801 + -0.0005798693 -0.0004617389 0.0007505086 + -0.0003248550 0.0001484418 0.0010409111 + 0.0002973100 -0.0001459928 -0.0000632528 + -0.0000661054 0.0003040589 0.0000957459 + 0.0000066321 -0.0002738850 -0.0000304251 + -0.0002146260 0.0001059796 -0.0003566027 + 0.0002284089 -0.0000538366 -0.0001636606 + 0.0000659359 -0.0009255555 0.0000045552 + 0.0001589019 -0.0000147082 -0.0001894019 +--------------------------------------------------- +Net gradient: 2.007756e-09 -1.429221e-09 -2.332432e-09 +Net torque: 2.969512e-04 7.256648e-04 9.940716e-04 + +Total Dipole Moment: {0.144279, 0.313532, 0.453094} (|D| = 0.569573) a.u. + + +*** Displacement 7 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.517276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.36e-03 <<< + >>> Purifying P... IDMP = 6.48e-06 <<< + >>> Purifying P... IDMP = 6.14e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0006758144 -135.1703912296 25.9982565143 -16.4946915534 -135.1703912296 0.03 + 2 0.0002477697 -0.0000072883 25.9982561668 -16.4947638036 -135.1703985179 0.02 + 3 0.0002670612 +0.0000000802 25.9982557802 -16.4943745811 -135.1703984377 0.02 + 4 0.0000193299 -0.0000005025 25.9982560280 -16.4946194008 -135.1703989402 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703989402 a.u. +CENTER OF MASS: {0.685000, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.374318, 0.796049, 1.139984} (|D| = 1.439921) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002352236 0.0004713948 0.0004755103 + 0.0024162198 -0.0005256789 0.0002917600 + -0.0005837824 0.0001553069 0.0007998331 + -0.0009545309 0.0001039512 -0.0004820274 + -0.0002812078 0.0003877532 0.0000347585 + 0.0000020616 -0.0002713464 -0.0000043375 + -0.0002417195 0.0000267955 -0.0004868239 + 0.0002390771 -0.0000084230 -0.0000876326 + 0.0001099104 -0.0004724200 -0.0001094793 + -0.0004708040 0.0001326683 -0.0004315601 +--------------------------------------------------- +Net gradient: 9.021569e-10 1.545973e-09 1.035259e-09 +Net torque: 3.305903e-04 7.941521e-04 9.727590e-04 + +Total Dipole Moment: {0.147267, 0.313187, 0.448501} (|D| = 0.566504) a.u. + + +*** Displacement 8 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.507276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.25e-03 <<< + >>> Purifying P... IDMP = 1.15e-05 <<< + >>> Purifying P... IDMP = 1.63e-10 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0010153778 -135.1703822796 25.9982449089 -16.4941774931 -135.1703822796 0.03 + 2 0.0003290498 -0.0000123431 25.9982452311 -16.4945663830 -135.1703946227 0.02 + 3 0.0003207921 -0.0000000797 25.9982452405 -16.4946032602 -135.1703947024 0.02 + 4 0.0000365322 -0.0000005071 25.9982451620 -16.4945004366 -135.1703952095 0.02 + 5 0.0000121532 -0.0000000436 25.9982452955 -16.4945560278 -135.1703952530 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703952530 a.u. +CENTER OF MASS: {0.683591, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.364573, 0.794824, 1.144124} (|D| = 1.440028) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0012410831 0.0006092699 0.0001275138 + -0.0032373709 -0.0002312145 -0.0001798686 + 0.0002562468 0.0002405233 0.0009722210 + 0.0015585228 -0.0004186724 0.0004418225 + 0.0002565981 0.0002782611 0.0000609943 + 0.0000071014 -0.0002716992 -0.0000253179 + -0.0001886050 0.0002000326 -0.0001959668 + 0.0002084524 -0.0001434932 -0.0003092124 + 0.0000964186 -0.0004763648 -0.0001387986 + -0.0001984439 0.0002133568 -0.0007533879 +--------------------------------------------------- +Net gradient: 3.374051e-09 -1.999781e-10 -6.537296e-10 +Net torque: 3.106227e-04 6.413557e-04 1.025068e-03 + +Total Dipole Moment: {0.143433, 0.312706, 0.450130} (|D| = 0.566546) a.u. + + +*** Displacement 9 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.511064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.51e-03 <<< + >>> Purifying P... IDMP = 6.99e-06 <<< + >>> Purifying P... IDMP = 5.75e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0010012162 -135.1703923727 25.9982510918 -16.4949563146 -135.1703923727 0.03 + 2 0.0002753020 -0.0000062295 25.9982510544 -16.4944252950 -135.1703986022 0.02 + 3 0.0002827050 -0.0000000270 25.9982512459 -16.4946062273 -135.1703986291 0.02 + 4 0.0000258597 -0.0000003141 25.9982511570 -16.4945673902 -135.1703989433 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703989433 a.u. +CENTER OF MASS: {0.684295, 0.093438, 0.507224} ANGS +DIPOLE MOMENT: {0.370183, 0.799083, 1.142084} (|D| = 1.442195) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005440502 0.0000571638 0.0003701268 + -0.0005508901 0.0025509757 -0.0001379269 + -0.0002172459 -0.0003674687 0.0006866569 + 0.0005298679 -0.0004768587 0.0000978210 + 0.0000685482 -0.0011499580 0.0002063316 + -0.0000241908 -0.0003550642 -0.0001710730 + -0.0002123427 0.0001337789 -0.0003081140 + 0.0002354258 -0.0000511726 -0.0001434255 + -0.0000542857 -0.0005285899 0.0000304204 + -0.0003189336 0.0001871928 -0.0006308188 +--------------------------------------------------- +Net gradient: 3.240906e-09 -9.465243e-10 -1.394936e-09 +Net torque: 3.413549e-04 7.256942e-04 9.769392e-04 + +Total Dipole Moment: {0.145640, 0.314381, 0.449327} (|D| = 0.567399) a.u. + + +*** Displacement 10 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.521064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.37e-03 <<< + >>> Purifying P... IDMP = 1.21e-05 <<< + >>> Purifying P... IDMP = 1.73e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0012263840 -135.1703827794 25.9982500755 -16.4942080978 -135.1703827794 0.03 + 2 0.0002329547 -0.0000118515 25.9982498751 -16.4947261523 -135.1703946310 0.03 + 3 0.0002887146 -0.0000000841 25.9982494664 -16.4944923367 -135.1703947151 0.02 + 4 0.0000287610 -0.0000002732 25.9982494945 -16.4945847941 -135.1703949884 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703949884 a.u. +CENTER OF MASS: {0.684295, 0.092028, 0.507224} ANGS +DIPOLE MOMENT: {0.368701, 0.791806, 1.141862} (|D| = 1.437618) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004701447 0.0010207887 0.0002247166 + -0.0002562143 -0.0033399222 0.0002860041 + -0.0001122916 0.0007612867 0.0010794349 + 0.0000542167 0.0001692946 -0.0001498327 + -0.0000938472 0.0018418537 -0.0001175935 + 0.0000332110 -0.0001883824 0.0001404495 + -0.0002175923 0.0000930875 -0.0003741212 + 0.0002131829 -0.0001007785 -0.0002547062 + 0.0002597565 -0.0004166430 -0.0002778788 + -0.0003505677 0.0001594122 -0.0005564737 +--------------------------------------------------- +Net gradient: -1.488266e-09 -2.609341e-09 -1.057936e-09 +Net torque: 2.987223e-04 7.133373e-04 1.020789e-03 + +Total Dipole Moment: {0.145057, 0.311518, 0.449239} (|D| = 0.565598) a.u. + + +*** Displacement 11 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.784232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.61e-03 <<< + >>> Purifying P... IDMP = 7.55e-06 <<< + >>> Purifying P... IDMP = 7.13e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0007839406 -135.1703908363 25.9982486636 -16.4947807854 -135.1703908363 0.03 + 2 0.0002466399 -0.0000064879 25.9982492023 -16.4942690923 -135.1703973242 0.02 + 3 0.0002091735 -0.0000001106 25.9982498506 -16.4946653918 -135.1703974348 0.02 + 4 0.0000246963 -0.0000003029 25.9982494590 -16.4944606539 -135.1703977376 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703977376 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507928} ANGS +DIPOLE MOMENT: {0.367869, 0.795937, 1.148282} (|D| = 1.444782) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0009059138 0.0007877416 -0.0003760835 + -0.0001730533 -0.0005972757 0.0023298173 + -0.0002730368 -0.0000294742 0.0001592375 + -0.0001422927 -0.0000373243 -0.0004555919 + -0.0000378946 0.0005226535 -0.0002272185 + 0.0000128299 -0.0002539730 0.0000056737 + -0.0002198823 0.0000774038 -0.0004066692 + 0.0002087612 -0.0001177112 -0.0002744510 + 0.0001303885 -0.0004959839 -0.0001880745 + -0.0004117322 0.0001439437 -0.0005666431 +--------------------------------------------------- +Net gradient: 1.499227e-09 2.654811e-10 -3.077894e-09 +Net torque: 3.412566e-04 7.480128e-04 9.770508e-04 + +Total Dipole Moment: {0.144730, 0.313143, 0.451766} (|D| = 0.568417) a.u. + + +*** Displacement 12 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.774232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.52e-03 <<< + >>> Purifying P... IDMP = 8.66e-06 <<< + >>> Purifying P... IDMP = 1.46e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0011547484 -135.1703841193 25.9982534746 -16.4944317574 -135.1703841193 0.03 + 2 0.0003742899 -0.0000138115 25.9982525712 -16.4949497891 -135.1703979309 0.02 + 3 0.0003843581 -0.0000000126 25.9982519591 -16.4943614324 -135.1703979435 0.02 + 4 0.0000266047 -0.0000008858 25.9982522837 -16.4946887282 -135.1703988293 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703988293 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.506519} ANGS +DIPOLE MOMENT: {0.370736, 0.795142, 1.135460} (|D| = 1.434910) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001147125 0.0002873258 0.0009718645 + -0.0006229592 -0.0001660289 -0.0021668147 + -0.0000535757 0.0004160763 0.0016009677 + 0.0007191178 -0.0002703396 0.0003970493 + 0.0000110671 0.0001509267 0.0003188975 + -0.0000041891 -0.0002864016 -0.0000361644 + -0.0002127834 0.0001492534 -0.0002786050 + 0.0002388228 -0.0000346233 -0.0001250472 + 0.0000735943 -0.0004493520 -0.0000604340 + -0.0002638071 0.0002031651 -0.0006217146 +--------------------------------------------------- +Net gradient: -7.415753e-11 1.894530e-09 -9.991728e-10 +Net torque: 2.942971e-04 6.892519e-04 1.014680e-03 + +Total Dipole Moment: {0.145858, 0.312830, 0.446721} (|D| = 0.564533) a.u. + + +*** Displacement 13 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.864257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.88e-03 <<< + >>> Purifying P... IDMP = 4.59e-06 <<< + >>> Purifying P... IDMP = 3.10e-11 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0006615154 -135.1703915447 25.9982526117 -16.4947086850 -135.1703915447 0.03 + 2 0.0002195258 -0.0000056813 25.9982534023 -16.4944310796 -135.1703972260 0.03 + 3 0.0002385232 +0.0000000358 25.9982537199 -16.4947883009 -135.1703971902 0.02 + 4 0.0000157195 -0.0000003514 25.9982534571 -16.4945843448 -135.1703975416 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703975416 a.u. +CENTER OF MASS: {0.685000, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.370806, 0.795078, 1.141655} (|D| = 1.439799) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005023433 0.0005850081 0.0004455936 + -0.0008336321 -0.0004343606 -0.0000192831 + 0.0026828922 0.0001682459 0.0008290928 + 0.0002779514 -0.0002342867 -0.0001640453 + -0.0000059585 0.0003437027 0.0000512295 + -0.0002464819 -0.0002019669 -0.0000227492 + -0.0014922789 0.0003741552 -0.0007904860 + -0.0006638325 -0.0003139024 0.0003871978 + 0.0001050999 -0.0004640618 -0.0001318055 + -0.0003261023 0.0001774675 -0.0005847421 +--------------------------------------------------- +Net gradient: 6.083057e-10 9.405128e-10 2.375427e-09 +Net torque: 3.071720e-04 6.890053e-04 1.011031e-03 + +Total Dipole Moment: {0.145885, 0.312805, 0.449158} (|D| = 0.566456) a.u. + + +*** Displacement 14 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.854257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.18e-03 <<< + >>> Purifying P... IDMP = 5.99e-06 <<< + >>> Purifying P... IDMP = 7.30e-11 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0008514190 -135.1703851741 25.9982483490 -16.4945711024 -135.1703851741 0.03 + 2 0.0001387903 -0.0000102380 25.9982476377 -16.4945532735 -135.1703954122 0.02 + 3 0.0000890193 -0.0000000066 25.9982474092 -16.4944927637 -135.1703954187 0.02 + 4 0.0000328215 -0.0000000042 25.9982474282 -16.4945567256 -135.1703954229 0.02 + 5 0.0000039841 -0.0000000622 25.9982475162 -16.4945285709 -135.1703954851 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703954851 a.u. +CENTER OF MASS: {0.683591, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.368248, 0.795778, 1.141580} (|D| = 1.439471) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005199196 0.0004872055 0.0001400377 + 0.0000156983 -0.0003320629 0.0001847535 + -0.0030102688 0.0002139347 0.0009686500 + 0.0003055132 -0.0000739771 0.0001078320 + -0.0000173558 0.0003264903 0.0000382555 + 0.0002559125 -0.0003403600 -0.0000091657 + 0.0010468462 -0.0001426902 0.0000961069 + 0.0011273794 0.0001687908 -0.0008046420 + 0.0001008447 -0.0004769335 -0.0001179569 + -0.0003444913 0.0001696026 -0.0006038701 +--------------------------------------------------- +Net gradient: -1.819637e-09 2.015048e-10 9.038639e-10 +Net torque: 3.222042e-04 7.613544e-04 9.790576e-04 + +Total Dipole Moment: {0.144879, 0.313081, 0.449129} (|D| = 0.566327) a.u. + + +*** Displacement 15 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.877920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.10e-03 <<< + >>> Purifying P... IDMP = 5.12e-06 <<< + >>> Purifying P... IDMP = 3.35e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0005950235 -135.1703905756 25.9982456734 -16.4944335491 -135.1703905756 0.03 + 2 0.0001373176 -0.0000051436 25.9982457642 -16.4946677156 -135.1703957192 0.03 + 3 0.0001305099 -0.0000000172 25.9982457345 -16.4945205009 -135.1703957364 0.02 + 4 0.0000161033 -0.0000000895 25.9982457094 -16.4945950130 -135.1703958259 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703958259 a.u. +CENTER OF MASS: {0.684295, 0.093438, 0.507224} ANGS +DIPOLE MOMENT: {0.369240, 0.796536, 1.140703} (|D| = 1.439448) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005140490 0.0005765676 0.0003361276 + -0.0004479948 -0.0009457313 -0.0001326188 + -0.0001936191 0.0029448114 0.0006556774 + 0.0002960613 -0.0001349653 0.0000017816 + -0.0000404408 0.0002548331 -0.0001069700 + 0.0000763182 -0.0017914950 0.0001586551 + 0.0000400596 -0.0001935544 -0.0002165972 + -0.0000131079 -0.0004195908 0.0000146402 + 0.0001032561 -0.0004612704 -0.0001138898 + -0.0003345797 0.0001703958 -0.0005968111 +--------------------------------------------------- +Net gradient: 1.940393e-09 6.831584e-10 -5.117284e-09 +Net torque: 2.905869e-04 6.976387e-04 1.019941e-03 + +Total Dipole Moment: {0.145269, 0.313379, 0.448784} (|D| = 0.566318) a.u. + + +*** Displacement 16 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.867920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.64e-03 <<< + >>> Purifying P... IDMP = 9.01e-06 <<< + >>> Purifying P... IDMP = 1.49e-10 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0009141095 -135.1703870382 25.9982541553 -16.4947971007 -135.1703870382 0.03 + 2 0.0001979672 -0.0000102673 25.9982547295 -16.4944156291 -135.1703973055 0.03 + 3 0.0002063921 -0.0000000324 25.9982548362 -16.4946664598 -135.1703973379 0.02 + 4 0.0000190709 -0.0000002017 25.9982548486 -16.4945419799 -135.1703975396 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703975396 a.u. +CENTER OF MASS: {0.684295, 0.092028, 0.507224} ANGS +DIPOLE MOMENT: {0.369626, 0.794373, 1.142916} (|D| = 1.440107) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005055533 0.0004957817 0.0002560022 + -0.0003589553 0.0001753849 0.0002887502 + -0.0001429202 -0.0025166643 0.0011069630 + 0.0002846753 -0.0001728323 -0.0000570339 + 0.0000151587 0.0004180947 0.0001981008 + -0.0000651127 0.0012200216 -0.0001849556 + -0.0004675276 0.0004168917 -0.0004658685 + 0.0004641427 0.0002659447 -0.0004154945 + 0.0001022655 -0.0004796268 -0.0001352454 + -0.0003372804 0.0001770025 -0.0005912175 +--------------------------------------------------- +Net gradient: -7.175938e-10 -1.623472e-09 7.475581e-10 +Net torque: 3.459995e-04 7.435280e-04 9.721216e-04 + +Total Dipole Moment: {0.145421, 0.312528, 0.449654} (|D| = 0.566577) a.u. + + +*** Displacement 17 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.305986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.12e-03 <<< + >>> Purifying P... IDMP = 5.43e-06 <<< + >>> Purifying P... IDMP = 4.74e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0006485388 -135.1703878521 25.9982279477 -16.4942002003 -135.1703878521 0.03 + 2 0.0002488999 -0.0000051820 25.9982268023 -16.4947610918 -135.1703930341 0.03 + 3 0.0002199831 -0.0000001012 25.9982267207 -16.4944059232 -135.1703931353 0.02 + 4 0.0000103868 -0.0000001910 25.9982265505 -16.4945590853 -135.1703933262 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703933262 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507928} ANGS +DIPOLE MOMENT: {0.369825, 0.794615, 1.140889} (|D| = 1.438684) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005572281 0.0004972059 0.0001345319 + -0.0004884441 -0.0005817171 -0.0006346183 + -0.0002387893 -0.0000385079 0.0032936843 + 0.0002729286 -0.0001980683 -0.0000917450 + -0.0000146134 0.0003382174 0.0000637803 + -0.0000065550 -0.0000926510 -0.0002910044 + -0.0006665738 0.0002355454 -0.0007676537 + 0.0008291766 0.0001427840 -0.0010076237 + 0.0000978857 -0.0004790352 -0.0001180790 + -0.0003422434 0.0001762289 -0.0005812735 +--------------------------------------------------- +Net gradient: -1.557830e-10 2.004163e-09 -1.113505e-09 +Net torque: 2.797324e-04 6.684026e-04 1.032977e-03 + +Total Dipole Moment: {0.145499, 0.312623, 0.448857} (|D| = 0.566017) a.u. + + +*** Displacement 18 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.295986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.90e-03 <<< + >>> Purifying P... IDMP = 1.04e-05 <<< + >>> Purifying P... IDMP = 1.67e-10 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0008345004 -135.1703910480 25.9982729596 -16.4950421239 -135.1703910480 0.03 + 2 0.0002899182 -0.0000102378 25.9982748113 -16.4943064964 -135.1704012859 0.03 + 3 0.0002837877 -0.0000001454 25.9982749740 -16.4948105534 -135.1704014313 0.02 + 4 0.0000142548 -0.0000004083 25.9982748761 -16.4945695170 -135.1704018395 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704018395 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.506519} ANGS +DIPOLE MOMENT: {0.369083, 0.796316, 1.142586} (|D| = 1.440779) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004599849 0.0005805726 0.0004556707 + -0.0003220950 -0.0001797451 0.0007995221 + -0.0000976130 0.0004133437 -0.0015251644 + 0.0003100187 -0.0001107197 0.0000366416 + -0.0000099233 0.0003325338 0.0000274969 + 0.0000156513 -0.0004439643 0.0002588308 + 0.0002315415 -0.0000068346 0.0000836630 + -0.0003683191 -0.0002895693 0.0005997913 + 0.0001080648 -0.0004659514 -0.0001306938 + -0.0003273103 0.0001703364 -0.0006057585 +--------------------------------------------------- +Net gradient: 4.011910e-10 2.071332e-09 -2.555098e-10 +Net torque: 3.525665e-04 7.741889e-04 9.606646e-04 + +Total Dipole Moment: {0.145207, 0.313292, 0.449525} (|D| = 0.566842) a.u. + + +*** Displacement 19 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.362578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.64e-03 <<< + >>> Purifying P... IDMP = 3.60e-06 <<< + >>> Purifying P... IDMP = 2.17e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0005034689 -135.1703957508 25.9982469975 -16.4947882678 -135.1703957508 0.03 + 2 0.0001630647 -0.0000034963 25.9982465782 -16.4955742197 -135.1703992471 0.03 + 3 0.0001493060 -0.0000000620 25.9982462526 -16.4950190960 -135.1703993090 0.02 + 4 0.0000160441 -0.0000001414 25.9982464666 -16.4952883491 -135.1703994504 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703994504 a.u. +CENTER OF MASS: {0.684354, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.367201, 0.795659, 1.141077} (|D| = 1.438738) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003731935 0.0005690615 0.0002904577 + -0.0016617618 -0.0001369720 -0.0003514743 + -0.0001785664 0.0002008812 0.0008625676 + 0.0017031510 -0.0004221809 0.0004232221 + -0.0000126904 0.0003417240 0.0000409766 + 0.0000049108 -0.0002738725 -0.0000132311 + -0.0002093484 0.0001117787 -0.0003439593 + 0.0002256268 -0.0000764349 -0.0002027806 + 0.0001031852 -0.0004733687 -0.0001283015 + -0.0003477012 0.0001593865 -0.0005774768 +--------------------------------------------------- +Net gradient: -8.494272e-10 2.978666e-09 3.299787e-10 +Net torque: 3.112601e-04 7.157288e-04 1.005855e-03 + +Total Dipole Moment: {0.144467, 0.313034, 0.448931} (|D| = 0.566039) a.u. + + +*** Displacement 20 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.372578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.35e-03 <<< + >>> Purifying P... IDMP = 2.93e-06 <<< + >>> Purifying P... IDMP = 2.10e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0006007203 -135.1703983020 25.9982550390 -16.4943679242 -135.1703983020 0.03 + 2 0.0004091741 -0.0000029857 25.9982540143 -16.4935394489 -135.1704012877 0.02 + 3 0.0002365604 -0.0000005537 25.9982544129 -16.4939813879 -135.1704018414 0.02 + 4 0.0000207375 -0.0000002638 25.9982544214 -16.4938778010 -135.1704021053 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704021053 a.u. +CENTER OF MASS: {0.684236, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.371617, 0.795169, 1.142726} (|D| = 1.440908) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006449922 0.0005071968 0.0002976094 + 0.0008371025 -0.0006196954 0.0004941267 + -0.0001497571 0.0001955358 0.0009090462 + -0.0011053124 0.0001078358 -0.0004690228 + -0.0000122477 0.0003251313 0.0000509785 + 0.0000042017 -0.0002714589 -0.0000172645 + -0.0002220653 0.0001147032 -0.0003401903 + 0.0002236510 -0.0000754424 -0.0001968081 + 0.0001021377 -0.0004708760 -0.0001197230 + -0.0003227020 0.0001870706 -0.0006087535 +--------------------------------------------------- +Net gradient: 5.679668e-10 6.993500e-10 -1.620581e-09 +Net torque: 3.271151e-04 7.248308e-04 9.889605e-04 + +Total Dipole Moment: {0.146204, 0.312841, 0.449579} (|D| = 0.566892) a.u. + + +*** Displacement 21 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.095279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.22e-03 <<< + >>> Purifying P... IDMP = 1.72e-06 <<< + >>> Purifying P... IDMP = 3.86e-12 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003235995 -135.1704034163 25.9982531793 -16.4942586827 -135.1704034163 0.03 + 2 0.0001792971 -0.0000008706 25.9982536686 -16.4945389249 -135.1704042870 0.03 + 3 0.0001269774 -0.0000001173 25.9982535554 -16.4943949733 -135.1704044043 0.02 + 4 0.0000115588 -0.0000000447 25.9982535796 -16.4944292046 -135.1704044490 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704044490 a.u. +CENTER OF MASS: {0.684295, 0.092792, 0.507224} ANGS +DIPOLE MOMENT: {0.370015, 0.796056, 1.141675} (|D| = 1.440152) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004659257 0.0005514657 0.0002868218 + -0.0001398435 -0.0007133640 0.0002031308 + -0.0002437565 0.0002138465 0.0008403292 + 0.0000210177 0.0001599103 -0.0001476583 + 0.0001355090 0.0003090845 0.0001051956 + 0.0000029130 -0.0002661249 -0.0000099870 + -0.0002215654 0.0001099014 -0.0003600262 + 0.0002273569 -0.0000727139 -0.0001979000 + 0.0001013796 -0.0004685069 -0.0001293803 + -0.0003489381 0.0001765036 -0.0005905239 +--------------------------------------------------- +Net gradient: -1.664790e-09 2.403999e-09 1.559823e-09 +Net torque: 3.036026e-04 7.094433e-04 1.009800e-03 + +Total Dipole Moment: {0.145574, 0.313190, 0.449166} (|D| = 0.566595) a.u. + + +*** Displacement 22 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.105279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.53e-03 <<< + >>> Purifying P... IDMP = 2.69e-06 <<< + >>> Purifying P... IDMP = 8.88e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003516844 -135.1704016333 25.9982471257 -16.4945851718 -135.1704016333 0.03 + 2 0.0000959148 -0.0000013970 25.9982474177 -16.4947856749 -135.1704030304 0.02 + 3 0.0000697646 -0.0000000228 25.9982472475 -16.4946192283 -135.1704030532 0.02 + 4 0.0000143754 +0.0000000320 25.9982472330 -16.4947066903 -135.1704030212 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704030212 a.u. +CENTER OF MASS: {0.684295, 0.092674, 0.507224} ANGS +DIPOLE MOMENT: {0.368747, 0.794907, 1.141897} (|D| = 1.439368) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005486064 0.0005214247 0.0003077361 + -0.0006593441 -0.0000554194 -0.0000419370 + -0.0000846026 0.0001764999 0.0009241286 + 0.0005554055 -0.0004657924 0.0000892183 + -0.0001612978 0.0003632485 -0.0000149996 + 0.0000060018 -0.0002765117 -0.0000199407 + -0.0002109696 0.0001173451 -0.0003243153 + 0.0002225160 -0.0000782001 -0.0002018900 + 0.0001049644 -0.0004735449 -0.0001203522 + -0.0003212813 0.0001709515 -0.0005976485 +--------------------------------------------------- +Net gradient: -1.275059e-09 1.268188e-09 -4.844813e-10 +Net torque: 3.302156e-04 7.314165e-04 9.832756e-04 + +Total Dipole Moment: {0.145075, 0.312738, 0.449253} (|D| = 0.566287) a.u. + + +*** Displacement 23 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.013089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10011 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.11e-04 <<< + >>> Purifying P... IDMP = 1.10e-06 <<< + >>> Purifying P... IDMP = 1.22e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0002164685 -135.1704029940 25.9982522862 -16.4948017340 -135.1704029940 0.03 + 2 0.0000438991 -0.0000006278 25.9982523154 -16.4948578148 -135.1704036218 0.03 + 3 0.0000315147 -0.0000000482 25.9982523881 -16.4948331236 -135.1704036700 0.02 + 4 0.0000097516 +0.0000000361 25.9982523011 -16.4948437001 -135.1704036340 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704036340 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507283} ANGS +DIPOLE MOMENT: {0.368662, 0.795513, 1.141195} (|D| = 1.439124) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006503792 0.0004993342 0.0003321441 + -0.0008674827 -0.0002602639 -0.0003469637 + -0.0002988607 0.0002280506 0.0008217193 + 0.0007413097 -0.0002710953 0.0004546956 + -0.0000347973 0.0003411580 0.0000366250 + 0.0000073145 -0.0002722455 -0.0000080244 + -0.0002175466 0.0000952339 -0.0003662599 + 0.0002275960 -0.0000723836 -0.0001963741 + 0.0001003370 -0.0004717613 -0.0001205203 + -0.0003082456 0.0001839708 -0.0006070455 +--------------------------------------------------- +Net gradient: 3.406407e-09 -2.114264e-09 -3.816506e-09 +Net torque: 3.006873e-04 6.897057e-04 1.013394e-03 + +Total Dipole Moment: {0.145042, 0.312976, 0.448977} (|D| = 0.566191) a.u. + + +*** Displacement 24 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.003089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.14e-03 <<< + >>> Purifying P... IDMP = 1.70e-06 <<< + >>> Purifying P... IDMP = 6.16e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003386204 -135.1704014284 25.9982488306 -16.4944978596 -135.1704014284 0.03 + 2 0.0001511216 -0.0000015001 25.9982485773 -16.4941581941 -135.1704029285 0.02 + 3 0.0001418816 -0.0000000165 25.9982486989 -16.4943782097 -135.1704029450 0.02 + 4 0.0000137348 -0.0000001239 25.9982486751 -16.4942954733 -135.1704030688 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704030688 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507165} ANGS +DIPOLE MOMENT: {0.370240, 0.795413, 1.142447} (|D| = 1.440467) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003726924 0.0005762331 0.0002529765 + 0.0000501455 -0.0005067933 0.0005064129 + -0.0000316671 0.0001659918 0.0009522147 + -0.0001559371 -0.0000380437 -0.0005111697 + 0.0000099512 0.0003295352 0.0000544420 + 0.0000020318 -0.0002709453 -0.0000227916 + -0.0002137281 0.0001314556 -0.0003183711 + 0.0002239703 -0.0000786000 -0.0002057941 + 0.0001047430 -0.0004714779 -0.0001278119 + -0.0003622038 0.0001626458 -0.0005801069 +--------------------------------------------------- +Net gradient: -2.017363e-09 1.139704e-09 9.278495e-10 +Net torque: 3.339942e-04 7.516003e-04 9.780939e-04 + +Total Dipole Moment: {0.145662, 0.312937, 0.449470} (|D| = 0.566719) a.u. + + +*** Displacement 25 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.567920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.24e-04 <<< + >>> Purifying P... IDMP = 1.03e-06 <<< + >>> Purifying P... IDMP = 1.39e-12 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0002338564 -135.1704032999 25.9982487399 -16.4944819753 -135.1704032999 0.03 + 2 0.0000839364 -0.0000007227 25.9982489350 -16.4946331696 -135.1704040226 0.02 + 3 0.0001014855 +0.0000000313 25.9982487785 -16.4945309780 -135.1704039913 0.02 + 4 0.0000043002 -0.0000000205 25.9982488118 -16.4945719759 -135.1704040118 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704040118 a.u. +CENTER OF MASS: {0.684354, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.369913, 0.795538, 1.141992} (|D| = 1.440091) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005052285 0.0004052034 0.0003493679 + -0.0006738547 -0.0003002830 0.0000502468 + -0.0001592989 0.0001701156 0.0008837499 + 0.0002913718 -0.0000057430 -0.0000497214 + 0.0002618097 0.0002871698 0.0000298025 + 0.0000092217 -0.0002764046 -0.0000182802 + -0.0002141562 0.0001117068 -0.0003380110 + 0.0002259499 -0.0000753037 -0.0002010942 + 0.0000842658 -0.0004865543 -0.0001069426 + -0.0003305395 0.0001700944 -0.0005991182 +--------------------------------------------------- +Net gradient: -1.931998e-09 1.497445e-09 -5.654369e-10 +Net torque: 3.173767e-04 7.228148e-04 9.998943e-04 + +Total Dipole Moment: {0.145534, 0.312986, 0.449291} (|D| = 0.566571) a.u. + + +*** Displacement 26 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.557920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.38e-03 <<< + >>> Purifying P... IDMP = 2.29e-06 <<< + >>> Purifying P... IDMP = 1.97e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0004037438 -135.1704023534 25.9982517396 -16.4945442196 -135.1704023534 0.03 + 2 0.0000659718 -0.0000012687 25.9982518130 -16.4945838958 -135.1704036221 0.02 + 3 0.0000348510 +0.0000000438 25.9982515629 -16.4945387447 -135.1704035783 0.02 + 4 0.0000121996 -0.0000000688 25.9982517314 -16.4945661888 -135.1704036472 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704036472 a.u. +CENTER OF MASS: {0.684236, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.368876, 0.795378, 1.141757} (|D| = 1.439550) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005097115 0.0006703572 0.0002412259 + -0.0001285545 -0.0004638517 0.0000959547 + -0.0001691816 0.0002267651 0.0008916127 + 0.0002877813 -0.0003026914 -0.0000051553 + -0.0002874362 0.0003801251 0.0000625680 + -0.0000004049 -0.0002674924 -0.0000128862 + -0.0002172412 0.0001144566 -0.0003466674 + 0.0002234948 -0.0000765177 -0.0001993232 + 0.0001210075 -0.0004574196 -0.0001409251 + -0.0003391798 0.0001762674 -0.0005864042 +--------------------------------------------------- +Net gradient: -3.104073e-09 -1.337327e-09 -7.501592e-11 +Net torque: 3.200458e-04 7.162787e-04 9.939351e-04 + +Total Dipole Moment: {0.145126, 0.312923, 0.449198} (|D| = 0.566358) a.u. + + +*** Displacement 27 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.559216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.19e-03 <<< + >>> Purifying P... IDMP = 1.59e-06 <<< + >>> Purifying P... IDMP = 4.14e-12 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0004959353 -135.1703973879 25.9982469132 -16.4950721878 -135.1703973879 0.03 + 2 0.0002162828 -0.0000011779 25.9982476032 -16.4954756499 -135.1703985658 0.02 + 3 0.0001509085 -0.0000001319 25.9982472649 -16.4952757737 -135.1703986977 0.02 + 4 0.0000106848 -0.0000001074 25.9982474005 -16.4953178136 -135.1703988051 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703988051 a.u. +CENTER OF MASS: {0.684295, 0.092792, 0.507224} ANGS +DIPOLE MOMENT: {0.369254, 0.792904, 1.141990} (|D| = 1.438466) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004967877 0.0005088905 0.0003242652 + -0.0003542206 -0.0018861555 0.0002693985 + -0.0001562930 0.0001187070 0.0008886840 + 0.0003002458 -0.0001859183 -0.0000226095 + -0.0000579564 0.0019661517 -0.0001669388 + 0.0000022399 -0.0002722509 -0.0000316111 + -0.0002179704 0.0001168455 -0.0003408040 + 0.0002272617 -0.0000738244 -0.0002017916 + 0.0000949875 -0.0004646420 -0.0001237530 + -0.0003350788 0.0001721946 -0.0005948412 +--------------------------------------------------- +Net gradient: 3.199932e-09 -1.885029e-09 -1.544211e-09 +Net torque: 3.105448e-04 7.250265e-04 9.988945e-04 + +Total Dipole Moment: {0.145275, 0.311950, 0.449290} (|D| = 0.565932) a.u. + + +*** Displacement 28 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.569216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.49e-03 <<< + >>> Purifying P... IDMP = 3.40e-06 <<< + >>> Purifying P... IDMP = 2.78e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0008229021 -135.1703980768 25.9982537064 -16.4943354355 -135.1703980768 0.03 + 2 0.0004115326 -0.0000033546 25.9982528873 -16.4934853751 -135.1704014313 0.02 + 3 0.0002599166 -0.0000005777 25.9982532602 -16.4939228492 -135.1704020091 0.02 + 4 0.0000192506 -0.0000002483 25.9982532008 -16.4938268445 -135.1704022574 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704022574 a.u. +CENTER OF MASS: {0.684295, 0.092674, 0.507224} ANGS +DIPOLE MOMENT: {0.369588, 0.798105, 1.141667} (|D| = 1.441170) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005247129 0.0005680692 0.0002602132 + -0.0004567383 0.0010889852 -0.0001095080 + -0.0001734014 0.0002772756 0.0008884642 + 0.0002809382 -0.0001224338 -0.0000325862 + 0.0000323618 -0.0012698612 0.0002534343 + 0.0000069011 -0.0002706206 0.0000005267 + -0.0002135530 0.0001097913 -0.0003441654 + 0.0002239439 -0.0000772963 -0.0002004721 + 0.0001102765 -0.0004782075 -0.0001246715 + -0.0003354452 0.0001742983 -0.0005912373 +--------------------------------------------------- +Net gradient: -3.480879e-09 2.086064e-10 -2.142390e-09 +Net torque: 3.244814e-04 7.166365e-04 9.972799e-04 + +Total Dipole Moment: {0.145406, 0.313996, 0.449163} (|D| = 0.566995) a.u. + + +*** Displacement 29 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.105445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.14e-03 <<< + >>> Purifying P... IDMP = 1.48e-06 <<< + >>> Purifying P... IDMP = 1.08e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0003431667 -135.1704026308 25.9982501008 -16.4942360584 -135.1704026308 0.03 + 2 0.0001751309 -0.0000009493 25.9982504826 -16.4945782571 -135.1704035802 0.02 + 3 0.0001380413 -0.0000001235 25.9982503375 -16.4943937085 -135.1704037037 0.02 + 4 0.0000103538 -0.0000000527 25.9982503780 -16.4944396545 -135.1704037563 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704037563 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507283} ANGS +DIPOLE MOMENT: {0.369869, 0.795671, 1.141516} (|D| = 1.439776) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005125274 0.0006764768 0.0002460580 + -0.0004194092 -0.0002145476 -0.0001949474 + -0.0001559682 0.0000462330 0.0009014914 + 0.0002890290 -0.0000940275 -0.0000360105 + -0.0000274094 0.0001213203 0.0003794060 + -0.0000008623 -0.0002898077 -0.0000416806 + -0.0002163805 0.0001177796 -0.0003356265 + 0.0002260715 -0.0000703050 -0.0001926523 + 0.0001277504 -0.0004646817 -0.0001360295 + -0.0003353460 0.0001715615 -0.0005900113 +--------------------------------------------------- +Net gradient: 2.740933e-09 1.754058e-09 -2.582835e-09 +Net torque: 3.059786e-04 7.251134e-04 9.968891e-04 + +Total Dipole Moment: {0.145516, 0.313039, 0.449103} (|D| = 0.566447) a.u. + + +*** Displacement 30 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.095445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.28e-03 <<< + >>> Purifying P... IDMP = 2.26e-06 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003519353 -135.1704027689 25.9982502349 -16.4946007114 -135.1704027689 0.03 + 2 0.0000752402 -0.0000012407 25.9982503249 -16.4947452536 -135.1704040096 0.02 + 3 0.0000807716 -0.0000000279 25.9982501524 -16.4946330015 -135.1704040375 0.02 + 4 0.0000143744 -0.0000000047 25.9982502036 -16.4946926548 -135.1704040421 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704040421 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507165} ANGS +DIPOLE MOMENT: {0.369008, 0.795162, 1.142070} (|D| = 1.439713) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005012172 0.0003974877 0.0003473834 + -0.0003904083 -0.0005408383 0.0003531733 + -0.0001723612 0.0003439835 0.0008618442 + 0.0002940129 -0.0002153394 -0.0000197187 + 0.0000036083 0.0005435151 -0.0002876142 + 0.0000099663 -0.0002538847 0.0000117550 + -0.0002156116 0.0001093951 -0.0003480698 + 0.0002241292 -0.0000808251 -0.0002072417 + 0.0000789335 -0.0004788521 -0.0001135634 + -0.0003334845 0.0001753602 -0.0005979508 +--------------------------------------------------- +Net gradient: 1.684081e-09 2.118961e-09 -2.470539e-09 +Net torque: 3.291878e-04 7.185946e-04 9.959793e-04 + +Total Dipole Moment: {0.145178, 0.312838, 0.449321} (|D| = 0.566422) a.u. + + +*** Displacement 31 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.760566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.41e-04 <<< + >>> Purifying P... IDMP = 6.86e-07 <<< + >>> Purifying P... IDMP = 1.33e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0002196239 -135.1704031119 25.9982536967 -16.4946306862 -135.1704031119 0.03 + 2 0.0000612449 -0.0000006217 25.9982534381 -16.4945831549 -135.1704037336 0.03 + 3 0.0000613851 -0.0000000186 25.9982535779 -16.4946193418 -135.1704037522 0.02 + 4 0.0000072380 +0.0000000196 25.9982534422 -16.4946042542 -135.1704037326 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704037326 a.u. +CENTER OF MASS: {0.684354, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.370142, 0.795490, 1.141711} (|D| = 1.439901) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005074229 0.0005405421 0.0002926963 + -0.0004067547 -0.0004136055 0.0000805922 + -0.0004182489 0.0002684843 0.0008789433 + 0.0002915141 -0.0001559484 -0.0000242395 + -0.0000080491 0.0003331611 0.0000409625 + 0.0002470278 -0.0003439089 -0.0000013696 + -0.0002173490 0.0002643431 -0.0003614696 + 0.0002349060 -0.0001963679 -0.0001905539 + 0.0001045036 -0.0004710403 -0.0001221900 + -0.0003349737 0.0001743404 -0.0005933711 +--------------------------------------------------- +Net gradient: -1.082659e-09 5.226684e-11 6.989620e-10 +Net torque: 3.145418e-04 7.194028e-04 9.968946e-04 + +Total Dipole Moment: {0.145624, 0.312968, 0.449180} (|D| = 0.566496) a.u. + + +*** Displacement 32 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.750566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.22e-03 <<< + >>> Purifying P... IDMP = 1.98e-06 <<< + >>> Purifying P... IDMP = 6.81e-12 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0004582552 -135.1704023848 25.9982468123 -16.4945670916 -135.1704023848 0.03 + 2 0.0000765345 -0.0000012444 25.9982470375 -16.4945052772 -135.1704036291 0.03 + 3 0.0000315439 -0.0000000331 25.9982471318 -16.4945651727 -135.1704036623 0.02 + 4 0.0000094253 -0.0000000332 25.9982471644 -16.4945179815 -135.1704036954 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704036954 a.u. +CENTER OF MASS: {0.684236, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.368722, 0.795415, 1.141956} (|D| = 1.439688) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005112826 0.0005354734 0.0002966673 + -0.0004043337 -0.0003569016 0.0000694548 + 0.0000900655 0.0001257105 0.0008974662 + 0.0002906483 -0.0001525279 -0.0000305045 + -0.0000168176 0.0003382943 0.0000509116 + -0.0002382941 -0.0001968293 -0.0000297398 + -0.0002137682 -0.0000376967 -0.0003231902 + 0.0002155274 0.0000447629 -0.0002111520 + 0.0001008724 -0.0004724698 -0.0001264375 + -0.0003351848 0.0001721850 -0.0005934796 +--------------------------------------------------- +Net gradient: -2.282945e-09 6.783812e-10 -3.863527e-09 +Net torque: 3.196668e-04 7.224984e-04 9.966108e-04 + +Total Dipole Moment: {0.145065, 0.312938, 0.449276} (|D| = 0.566413) a.u. + + +*** Displacement 33 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.932958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.33e-04 <<< + >>> Purifying P... IDMP = 1.23e-06 <<< + >>> Purifying P... IDMP = 7.22e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003924450 -135.1703999859 25.9982525961 -16.4940626527 -135.1703999859 0.03 + 2 0.0002150375 -0.0000011058 25.9982523600 -16.4936501209 -135.1704010917 0.02 + 3 0.0001244240 -0.0000000504 25.9982522435 -16.4939021530 -135.1704011422 0.02 + 4 0.0000110833 -0.0000001092 25.9982523751 -16.4938308963 -135.1704012514 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704012514 a.u. +CENTER OF MASS: {0.684295, 0.092792, 0.507224} ANGS +DIPOLE MOMENT: {0.369553, 0.793099, 1.141952} (|D| = 1.438621) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005077588 0.0005490538 0.0002983677 + -0.0004023729 -0.0004674827 0.0000866505 + -0.0000987286 -0.0012899510 0.0010629514 + 0.0002894670 -0.0001505222 -0.0000268584 + -0.0000173990 0.0003350730 0.0000294008 + -0.0000672461 0.0013512235 -0.0001979248 + -0.0002116145 0.0000813035 -0.0003361610 + 0.0002278401 -0.0001122068 -0.0001950113 + 0.0001060529 -0.0004690578 -0.0001287736 + -0.0003337558 0.0001725664 -0.0005926389 +--------------------------------------------------- +Net gradient: 1.899151e-09 -3.492703e-10 2.317144e-09 +Net torque: 3.335051e-04 7.177798e-04 9.949222e-04 + +Total Dipole Moment: {0.145392, 0.312027, 0.449275} (|D| = 0.565993) a.u. + + +*** Displacement 34 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.922958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.99e-03 <<< + >>> Purifying P... IDMP = 4.58e-06 <<< + >>> Purifying P... IDMP = 2.74e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0007375487 -135.1703944619 25.9982481161 -16.4947807514 -135.1703944619 0.03 + 2 0.0004651347 -0.0000032706 25.9982484906 -16.4957116870 -135.1703977325 0.02 + 3 0.0002189878 -0.0000006788 25.9982483573 -16.4951751910 -135.1703984114 0.02 + 4 0.0000188404 -0.0000001817 25.9982482682 -16.4953004181 -135.1703985931 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703985931 a.u. +CENTER OF MASS: {0.684295, 0.092674, 0.507224} ANGS +DIPOLE MOMENT: {0.369330, 0.797873, 1.141566} (|D| = 1.440895) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005134702 0.0005272034 0.0002878698 + -0.0004103480 -0.0002990999 0.0000776725 + -0.0002335018 0.0017014412 0.0007049329 + 0.0002921694 -0.0001578829 -0.0000299264 + -0.0000071920 0.0003362478 0.0000607492 + 0.0000783631 -0.0019147965 0.0001701650 + -0.0002200539 0.0001453824 -0.0003483363 + 0.0002244675 -0.0000378737 -0.0002079880 + 0.0000994660 -0.0004746550 -0.0001203548 + -0.0003368414 0.0001740342 -0.0005947859 +--------------------------------------------------- +Net gradient: -8.232369e-10 1.150406e-09 -1.908274e-09 +Net torque: 2.992230e-04 7.260573e-04 9.944802e-04 + +Total Dipole Moment: {0.145305, 0.313905, 0.449123} (|D| = 0.566887) a.u. + + +*** Displacement 35 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.043153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.75e-04 <<< + >>> Purifying P... IDMP = 9.51e-07 <<< + >>> Purifying P... IDMP = 2.23e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003909909 -135.1704022814 25.9982499290 -16.4948713705 -135.1704022814 0.03 + 2 0.0002060137 -0.0000009286 25.9982499428 -16.4944938063 -135.1704032099 0.02 + 3 0.0001232549 -0.0000001855 25.9982500686 -16.4947151928 -135.1704033954 0.02 + 4 0.0000117554 -0.0000000593 25.9982501031 -16.4946620116 -135.1704034548 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704034548 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507283} ANGS +DIPOLE MOMENT: {0.369273, 0.795955, 1.142202} (|D| = 1.440324) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005014147 0.0005389729 0.0003118893 + -0.0003899247 -0.0005377438 0.0000892581 + -0.0001716057 0.0003773041 0.0006099882 + 0.0002918461 -0.0001492779 -0.0000191885 + -0.0000160083 0.0003177712 0.0000201880 + 0.0000190576 -0.0004602951 0.0002731567 + -0.0002129623 0.0001761893 -0.0003535375 + 0.0002084565 0.0000306526 -0.0002132554 + 0.0001038403 -0.0004666904 -0.0001250553 + -0.0003341097 0.0001731179 -0.0005934474 +--------------------------------------------------- +Net gradient: 4.449293e-09 8.758038e-10 -3.845254e-09 +Net torque: 3.422190e-04 7.120343e-04 9.987685e-04 + +Total Dipole Moment: {0.145282, 0.313150, 0.449374} (|D| = 0.566663) a.u. + + +*** Displacement 36 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.033153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.22e-03 <<< + >>> Purifying P... IDMP = 1.85e-06 <<< + >>> Purifying P... IDMP = 5.97e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0004106352 -135.1704022460 25.9982508822 -16.4945671941 -135.1704022460 0.03 + 2 0.0000669206 -0.0000012578 25.9982504089 -16.4944208163 -135.1704035038 0.02 + 3 0.0000533541 -0.0000000541 25.9982505749 -16.4945482285 -135.1704035579 0.02 + 4 0.0000114589 +0.0000000221 25.9982504536 -16.4944741697 -135.1704035358 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704035358 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507165} ANGS +DIPOLE MOMENT: {0.369540, 0.794862, 1.141565} (|D| = 1.439283) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005140351 0.0005348102 0.0002811474 + -0.0004160807 -0.0002324275 0.0000523689 + -0.0001569905 0.0000250736 0.0011657901 + 0.0002893494 -0.0001590049 -0.0000344126 + -0.0000093202 0.0003525161 0.0000724453 + -0.0000098827 -0.0000861188 -0.0003038374 + -0.0002180114 0.0000496471 -0.0003304418 + 0.0002408919 -0.0001828420 -0.0001865596 + 0.0001017696 -0.0004754089 -0.0001233985 + -0.0003357644 0.0001737554 -0.0005931038 +--------------------------------------------------- +Net gradient: -3.907212e-09 1.689657e-10 -2.065526e-09 +Net torque: 2.953176e-04 7.270812e-04 9.956528e-04 + +Total Dipole Moment: {0.145387, 0.312720, 0.449123} (|D| = 0.566253) a.u. + + +*** Displacement 37 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.710598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.58e-04 <<< + >>> Purifying P... IDMP = 8.94e-07 <<< + >>> Purifying P... IDMP = 1.97e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0002517514 -135.1704008014 25.9982530584 -16.4940991767 -135.1704008014 0.03 + 2 0.0001736902 -0.0000010956 25.9982529777 -16.4937631936 -135.1704018970 0.02 + 3 0.0001240594 -0.0000000471 25.9982530239 -16.4939884206 -135.1704019441 0.02 + 4 0.0000093130 -0.0000001037 25.9982531219 -16.4939076326 -135.1704020478 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704020478 a.u. +CENTER OF MASS: {0.684354, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.367579, 0.795979, 1.140589} (|D| = 1.438624) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005194430 0.0005365688 0.0002968858 + -0.0004279575 -0.0003812963 0.0000672232 + -0.0014194733 0.0004469652 0.0004468024 + 0.0002970927 -0.0001591792 -0.0000286834 + -0.0000119893 0.0003330313 0.0000461835 + 0.0000005403 -0.0002678918 -0.0000141962 + 0.0011467524 -0.0001636105 0.0001530760 + 0.0001259095 -0.0000476007 -0.0002470332 + 0.0001024788 -0.0004714397 -0.0001240137 + -0.0003327973 0.0001744521 -0.0005962457 +--------------------------------------------------- +Net gradient: -6.839266e-10 -6.452352e-10 -1.147738e-09 +Net torque: 3.248566e-04 7.304737e-04 9.896166e-04 + +Total Dipole Moment: {0.144615, 0.313160, 0.448739} (|D| = 0.565994) a.u. + + +*** Displacement 38 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.700598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.92e-03 <<< + >>> Purifying P... IDMP = 3.98e-06 <<< + >>> Purifying P... IDMP = 1.96e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0005035600 -135.1703959903 25.9982475389 -16.4947541235 -135.1703959903 0.03 + 2 0.0004525637 -0.0000028160 25.9982478435 -16.4955899395 -135.1703988063 0.02 + 3 0.0002062956 -0.0000005819 25.9982478138 -16.4951025232 -135.1703993882 0.02 + 4 0.0000181130 -0.0000001199 25.9982476577 -16.4952190503 -135.1703995081 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703995081 a.u. +CENTER OF MASS: {0.684236, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.371300, 0.794856, 1.143037} (|D| = 1.440901) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005028648 0.0005408701 0.0002901191 + -0.0003846734 -0.0003824968 0.0000966108 + 0.0011041363 -0.0000568423 0.0013275063 + 0.0002851138 -0.0001497633 -0.0000273958 + -0.0000124029 0.0003364398 0.0000442280 + 0.0000087273 -0.0002764156 -0.0000156776 + -0.0015921281 0.0003941930 -0.0008455420 + 0.0003243519 -0.0001043494 -0.0001534064 + 0.0001028467 -0.0004736695 -0.0001247813 + -0.0003388390 0.0001720338 -0.0005916626 +--------------------------------------------------- +Net gradient: -2.691570e-09 -3.365552e-10 -1.505687e-09 +Net torque: 3.105148e-04 7.116977e-04 1.002252e-03 + +Total Dipole Moment: {0.146080, 0.312718, 0.449702} (|D| = 0.566890) a.u. + + +*** Displacement 39 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.443740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.64e-04 <<< + >>> Purifying P... IDMP = 1.17e-06 <<< + >>> Purifying P... IDMP = 1.22e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0002910838 -135.1704023576 25.9982496861 -16.4948831979 -135.1704023576 0.03 + 2 0.0001853027 -0.0000009084 25.9982498090 -16.4946028016 -135.1704032660 0.03 + 3 0.0001125424 -0.0000000441 25.9982497822 -16.4947688627 -135.1704033101 0.02 + 4 0.0000116738 -0.0000000979 25.9982498648 -16.4947301537 -135.1704034080 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704034080 a.u. +CENTER OF MASS: {0.684295, 0.092792, 0.507224} ANGS +DIPOLE MOMENT: {0.370007, 0.795972, 1.141902} (|D| = 1.440283) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005055176 0.0005350802 0.0003033327 + -0.0004874994 -0.0003653277 0.0000338982 + 0.0000974333 -0.0001122615 0.0010132885 + 0.0002876195 -0.0001579035 -0.0000456975 + -0.0000147578 0.0003405718 0.0000510823 + 0.0001554824 -0.0002984309 0.0000478203 + -0.0004988898 0.0004218300 -0.0004649579 + 0.0001827905 -0.0000686949 -0.0002231593 + 0.0001037672 -0.0004701151 -0.0001244733 + -0.0003314633 0.0001752523 -0.0005911321 +--------------------------------------------------- +Net gradient: 1.180188e-11 8.080790e-10 1.927498e-09 +Net torque: 3.324979e-04 7.328221e-04 9.846637e-04 + +Total Dipole Moment: {0.145571, 0.313157, 0.449255} (|D| = 0.566647) a.u. + + +*** Displacement 40 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.433740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.40e-03 <<< + >>> Purifying P... IDMP = 2.35e-06 <<< + >>> Purifying P... IDMP = 8.76e-12 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0002911790 -135.1704028265 25.9982513497 -16.4945528205 -135.1704028265 0.03 + 2 0.0000951631 -0.0000013514 25.9982510342 -16.4943138278 -135.1704041779 0.03 + 3 0.0000920664 -0.0000000502 25.9982511813 -16.4945194584 -135.1704042281 0.02 + 4 0.0000110650 +0.0000000161 25.9982510207 -16.4944097448 -135.1704042120 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704042120 a.u. +CENTER OF MASS: {0.684295, 0.092674, 0.507224} ANGS +DIPOLE MOMENT: {0.368685, 0.795006, 1.141792} (|D| = 1.439324) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005094241 0.0005393499 0.0002889727 + -0.0003180422 -0.0004058253 0.0001070157 + -0.0004187807 0.0005096073 0.0007677447 + 0.0002925111 -0.0001502564 -0.0000088001 + -0.0000109240 0.0003307412 0.0000417636 + -0.0001468079 -0.0002444340 -0.0000788534 + 0.0000629261 -0.0001954023 -0.0002216342 + 0.0002658986 -0.0000830182 -0.0001773526 + 0.0001017325 -0.0004722541 -0.0001238729 + -0.0003379385 0.0001714925 -0.0005949828 +--------------------------------------------------- +Net gradient: -8.254700e-10 5.187890e-10 7.221056e-10 +Net torque: 3.051341e-04 7.063915e-04 1.009688e-03 + +Total Dipole Moment: {0.145051, 0.312777, 0.449212} (|D| = 0.566269) a.u. + + +*** Displacement 41 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.146338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.02e-04 <<< + >>> Purifying P... IDMP = 9.73e-07 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0002370510 -135.1704041381 25.9982590973 -16.4942972180 -135.1704041381 0.03 + 2 0.0000431761 -0.0000005887 25.9982590253 -16.4942224157 -135.1704047268 0.02 + 3 0.0000460670 -0.0000000339 25.9982590731 -16.4942851639 -135.1704047607 0.02 + 4 0.0000085160 +0.0000000119 25.9982590090 -16.4942472900 -135.1704047488 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704047488 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507283} ANGS +DIPOLE MOMENT: {0.368593, 0.795419, 1.141861} (|D| = 1.439583) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005095400 0.0005411388 0.0003108547 + -0.0005479383 -0.0003503471 0.0000111058 + -0.0006031945 0.0003202250 0.0004607221 + 0.0002883196 -0.0001712818 -0.0000515108 + -0.0000089411 0.0003369992 0.0000525286 + -0.0000154294 -0.0002648385 -0.0000278063 + 0.0002833218 -0.0000068643 0.0001186942 + 0.0003214607 -0.0001061847 -0.0001501081 + 0.0001021761 -0.0004707203 -0.0001252619 + -0.0003293153 0.0001718729 -0.0005992200 +--------------------------------------------------- +Net gradient: -4.703171e-10 -8.432335e-10 -1.643954e-09 +Net torque: 3.396174e-04 7.625068e-04 9.742181e-04 + +Total Dipole Moment: {0.145015, 0.312940, 0.449239} (|D| = 0.566371) a.u. + + +*** Displacement 42 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.136338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.55e-03 <<< + >>> Purifying P... IDMP = 2.72e-06 <<< + >>> Purifying P... IDMP = 1.78e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0004787829 -135.1703996759 25.9982417237 -16.4946500239 -135.1703996759 0.03 + 2 0.0001974420 -0.0000016241 25.9982421711 -16.4950594198 -135.1704013000 0.02 + 3 0.0001558815 -0.0000000760 25.9982421161 -16.4947679405 -135.1704013760 0.02 + 4 0.0000128335 -0.0000000956 25.9982421519 -16.4948813701 -135.1704014716 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704014716 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507165} ANGS +DIPOLE MOMENT: {0.370346, 0.795507, 1.141714} (|D| = 1.439964) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005105380 0.0005342407 0.0002765354 + -0.0002632405 -0.0004166270 0.0001485192 + 0.0002699526 0.0000722129 0.0013096577 + 0.0002935843 -0.0001372170 -0.0000042508 + -0.0000156214 0.0003336488 0.0000381567 + 0.0000247503 -0.0002780459 -0.0000029915 + -0.0007139719 0.0002337268 -0.0008013601 + 0.0001317022 -0.0000443191 -0.0002527766 + 0.0001033112 -0.0004723619 -0.0001236358 + -0.0003410035 0.0001747461 -0.0005878551 +--------------------------------------------------- +Net gradient: 1.167795e-09 4.417482e-09 -7.577322e-10 +Net torque: 2.939129e-04 6.822884e-04 1.020008e-03 + +Total Dipole Moment: {0.145704, 0.312974, 0.449181} (|D| = 0.566521) a.u. + + +*** Displacement 43 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.595934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.36e-04 <<< + >>> Purifying P... IDMP = 1.56e-06 <<< + >>> Purifying P... IDMP = 5.38e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003648405 -135.1703996050 25.9982483406 -16.4950109754 -135.1703996050 0.03 + 2 0.0000962386 -0.0000009581 25.9982479164 -16.4951501415 -135.1704005631 0.03 + 3 0.0000502615 -0.0000000246 25.9982478687 -16.4950492993 -135.1704005877 0.02 + 4 0.0000153071 -0.0000000024 25.9982478266 -16.4950996107 -135.1704005901 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704005901 a.u. +CENTER OF MASS: {0.684354, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.368648, 0.794926, 1.143368} (|D| = 1.440520) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005190984 0.0005384889 0.0002924303 + -0.0003893896 -0.0003706988 0.0000647492 + -0.0010623126 -0.0000455999 0.0014870912 + 0.0002921208 -0.0001529548 -0.0000261240 + -0.0000117746 0.0003362789 0.0000458819 + 0.0000134531 -0.0002695860 -0.0000303098 + -0.0003150632 0.0000710791 -0.0002445551 + 0.0011852939 0.0001939327 -0.0008671003 + 0.0001019409 -0.0004720518 -0.0001250257 + -0.0003333671 0.0001711113 -0.0005970424 +--------------------------------------------------- +Net gradient: 1.761108e-11 -3.774182e-10 -4.647337e-09 +Net torque: 3.206571e-04 7.243123e-04 1.000789e-03 + +Total Dipole Moment: {0.145036, 0.312746, 0.449832} (|D| = 0.566740) a.u. + + +*** Displacement 44 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.605934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.36e-03 <<< + >>> Purifying P... IDMP = 2.58e-06 <<< + >>> Purifying P... IDMP = 1.55e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0006786912 -135.1703997743 25.9982522030 -16.4944380024 -135.1703997743 0.03 + 2 0.0003682257 -0.0000022912 25.9982527181 -16.4937614495 -135.1704020655 0.03 + 3 0.0001865227 -0.0000003344 25.9982528198 -16.4941636494 -135.1704023999 0.02 + 4 0.0000199358 -0.0000001262 25.9982527931 -16.4940655143 -135.1704025261 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704025261 a.u. +CENTER OF MASS: {0.684236, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.370212, 0.796138, 1.140259} (|D| = 1.439126) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004974594 0.0005336729 0.0002959799 + -0.0004145488 -0.0003973967 0.0000842203 + 0.0007264994 0.0004327226 0.0003040952 + 0.0002876012 -0.0001555120 -0.0000291792 + -0.0000142120 0.0003350651 0.0000456921 + -0.0000041153 -0.0002711812 -0.0000021435 + -0.0001190158 0.0001558802 -0.0004405606 + -0.0007268911 -0.0003401551 0.0004537648 + 0.0001033648 -0.0004689036 -0.0001230897 + -0.0003361390 0.0001758098 -0.0005887792 +--------------------------------------------------- +Net gradient: 2.840989e-09 1.991102e-09 6.891750e-11 +Net torque: 3.151988e-04 7.119097e-04 9.918822e-04 + +Total Dipole Moment: {0.145651, 0.313222, 0.448609} (|D| = 0.566191) a.u. + + +*** Displacement 45 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.341582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.17e-03 <<< + >>> Purifying P... IDMP = 1.56e-06 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0004990460 -135.1704029794 25.9982540043 -16.4945051801 -135.1704029794 0.03 + 2 0.0002355427 -0.0000011105 25.9982537904 -16.4949153652 -135.1704040899 0.03 + 3 0.0001279784 -0.0000001018 25.9982536347 -16.4946861006 -135.1704041917 0.02 + 4 0.0000143573 -0.0000001196 25.9982537075 -16.4947302402 -135.1704043113 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704043113 a.u. +CENTER OF MASS: {0.684295, 0.092792, 0.507224} ANGS +DIPOLE MOMENT: {0.368773, 0.795910, 1.142074} (|D| = 1.440069) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005134203 0.0005381997 0.0002728239 + -0.0003405972 -0.0003579129 0.0000452425 + -0.0004011429 -0.0001470940 0.0010944288 + 0.0002900064 -0.0001517631 -0.0000259585 + -0.0000114933 0.0003374674 0.0000501141 + -0.0001167429 -0.0003077089 0.0000928512 + -0.0001882466 0.0001202579 -0.0003726536 + 0.0004908562 0.0002686597 -0.0004352015 + 0.0001025494 -0.0004733156 -0.0001282232 + -0.0003386094 0.0001732112 -0.0005934219 +--------------------------------------------------- +Net gradient: -3.877274e-11 1.370224e-09 2.011017e-09 +Net torque: 3.015533e-04 7.316965e-04 9.854625e-04 + +Total Dipole Moment: {0.145085, 0.313133, 0.449323} (|D| = 0.566563) a.u. + + +*** Displacement 46 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.331582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.10e-03 <<< + >>> Purifying P... IDMP = 1.53e-06 <<< + >>> Purifying P... IDMP = 5.60e-12 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0004339917 -135.1704014110 25.9982466856 -16.4945106886 -135.1704014110 0.03 + 2 0.0001163635 -0.0000014179 25.9982468167 -16.4943040613 -135.1704028289 0.03 + 3 0.0001176314 -0.0000000429 25.9982468833 -16.4944431193 -135.1704028718 0.02 + 4 0.0000120891 -0.0000000322 25.9982468434 -16.4943977106 -135.1704029040 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704029040 a.u. +CENTER OF MASS: {0.684295, 0.092674, 0.507224} ANGS +DIPOLE MOMENT: {0.370032, 0.794901, 1.141594} (|D| = 1.439454) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005060180 0.0005382908 0.0003165431 + -0.0004690217 -0.0004080049 0.0001095168 + 0.0000736430 0.0005483689 0.0006746255 + 0.0002913700 -0.0001569485 -0.0000294063 + -0.0000133700 0.0003316460 0.0000412043 + 0.0001252894 -0.0002391501 -0.0001224769 + -0.0002425067 0.0001059369 -0.0003117294 + -0.0000418569 -0.0004224501 0.0000358847 + 0.0001028414 -0.0004710031 -0.0001203405 + -0.0003324032 0.0001733145 -0.0005938240 +--------------------------------------------------- +Net gradient: 3.318730e-09 5.415237e-10 -2.691522e-09 +Net torque: 3.340787e-04 7.119596e-04 1.008854e-03 + +Total Dipole Moment: {0.145581, 0.312736, 0.449134} (|D| = 0.566321) a.u. + + +*** Displacement 47 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.677435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10013 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.71e-04 <<< + >>> Purifying P... IDMP = 9.15e-07 <<< + >>> Purifying P... IDMP = 1.73e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0002490093 -135.1704024577 25.9982524808 -16.4941692935 -135.1704024577 0.03 + 2 0.0000897272 -0.0000006744 25.9982525779 -16.4939677746 -135.1704031322 0.02 + 3 0.0000865892 +0.0000000168 25.9982525786 -16.4941233060 -135.1704031154 0.02 + 4 0.0000073441 -0.0000000797 25.9982526567 -16.4940500715 -135.1704031951 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704031951 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507283} ANGS +DIPOLE MOMENT: {0.370903, 0.795744, 1.140541} (|D| = 1.439309) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005089019 0.0005162374 0.0002547664 + -0.0002946235 -0.0003271190 0.0000068400 + 0.0004256770 0.0004092807 0.0000853261 + 0.0002869035 -0.0001508987 -0.0000235383 + -0.0000131261 0.0003351513 0.0000530903 + 0.0000158284 -0.0002638316 -0.0000311043 + -0.0002617873 0.0000909378 -0.0002926007 + -0.0004319590 -0.0003104295 0.0006600214 + 0.0001015379 -0.0004731479 -0.0001203366 + -0.0003373520 0.0001738193 -0.0005924628 +--------------------------------------------------- +Net gradient: 8.115997e-10 -1.990931e-10 1.427986e-09 +Net torque: 3.013313e-04 7.294497e-04 9.868195e-04 + +Total Dipole Moment: {0.145923, 0.313067, 0.448720} (|D| = 0.566263) a.u. + + +*** Displacement 48 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.667435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.56e-03 <<< + >>> Purifying P... IDMP = 3.11e-06 <<< + >>> Purifying P... IDMP = 1.46e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0007207007 -135.1703985820 25.9982485813 -16.4947273298 -135.1703985820 0.03 + 2 0.0002904730 -0.0000020589 25.9982480206 -16.4953350010 -135.1704006409 0.02 + 3 0.0001880091 -0.0000003437 25.9982480615 -16.4949792431 -135.1704009846 0.02 + 4 0.0000185809 -0.0000001097 25.9982479637 -16.4950679181 -135.1704010943 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704010943 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507165} ANGS +DIPOLE MOMENT: {0.367782, 0.795134, 1.143010} (|D| = 1.440130) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005136658 0.0005608174 0.0003338418 + -0.0005164803 -0.0004398609 0.0001570380 + -0.0007540237 -0.0000189224 0.0016863475 + 0.0002933362 -0.0001573511 -0.0000336350 + -0.0000116671 0.0003356376 0.0000370130 + -0.0000070510 -0.0002791840 0.0000004412 + -0.0001732795 0.0001365488 -0.0003927939 + 0.0008868459 0.0001610481 -0.0010635357 + 0.0001036502 -0.0004716302 -0.0001288176 + -0.0003349930 0.0001728960 -0.0005958987 +--------------------------------------------------- +Net gradient: 3.448423e-09 -7.311467e-10 6.335942e-10 +Net torque: 3.316017e-04 7.114667e-04 1.004376e-03 + +Total Dipole Moment: {0.144695, 0.312828, 0.449691} (|D| = 0.566586) a.u. + + +*** Displacement 49 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.357825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10011 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 6.93e-04 <<< + >>> Purifying P... IDMP = 6.62e-07 <<< + >>> Purifying P... IDMP = 9.64e-13 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003689060 -135.1704021539 25.9982494211 -16.4947241410 -135.1704021539 0.03 + 2 0.0001538377 -0.0000009932 25.9982497021 -16.4944394098 -135.1704031470 0.03 + 3 0.0001253927 -0.0000000863 25.9982498146 -16.4946306746 -135.1704032333 0.02 + 4 0.0000134296 -0.0000000516 25.9982497845 -16.4945720564 -135.1704032849 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704032849 a.u. +CENTER OF MASS: {0.684354, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.371078, 0.795407, 1.142758} (|D| = 1.440925) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001830271 0.0005442913 0.0003336796 + -0.0003949845 -0.0005387195 0.0000937651 + -0.0001691171 0.0001983734 0.0008876361 + 0.0002922626 -0.0001560276 -0.0000289424 + -0.0000315345 0.0003269437 0.0000711514 + 0.0000069341 -0.0002678830 -0.0000147155 + -0.0002132835 0.0001138849 -0.0003421186 + 0.0002275028 -0.0000746842 -0.0002034976 + 0.0004343282 -0.0005297493 -0.0001676892 + -0.0003351383 0.0003835717 -0.0006292694 +--------------------------------------------------- +Net gradient: -3.019621e-09 1.587754e-09 -4.523117e-10 +Net torque: 3.142649e-04 7.252894e-04 9.897170e-04 + +Total Dipole Moment: {0.145992, 0.312935, 0.449592} (|D| = 0.566899) a.u. + + +*** Displacement 50 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.347825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.17e-03 <<< + >>> Purifying P... IDMP = 1.76e-06 <<< + >>> Purifying P... IDMP = 1.22e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0004818279 -135.1704022481 25.9982509475 -16.4945810277 -135.1704022481 0.03 + 2 0.0000828556 -0.0000017251 25.9982508798 -16.4945985237 -135.1704039731 0.02 + 3 0.0000492228 -0.0000000131 25.9982507374 -16.4945353328 -135.1704039863 0.02 + 4 0.0000179279 -0.0000000237 25.9982508685 -16.4945909135 -135.1704040099 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704040099 a.u. +CENTER OF MASS: {0.684236, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.367891, 0.795562, 1.140987} (|D| = 1.438789) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0008287170 0.0005251504 0.0002614167 + -0.0004116569 -0.0002273286 0.0000530046 + -0.0001663165 0.0001931489 0.0008841639 + 0.0002904455 -0.0001528538 -0.0000251071 + 0.0000064277 0.0003438312 0.0000206831 + 0.0000026330 -0.0002744330 -0.0000157132 + -0.0002155880 0.0001127836 -0.0003411881 + 0.0002256070 -0.0000752451 -0.0001982302 + -0.0002277262 -0.0004089152 -0.0000817204 + -0.0003325403 -0.0000361377 -0.0005573094 +--------------------------------------------------- +Net gradient: 2.287550e-09 4.302908e-10 -1.070122e-10 +Net torque: 3.221093e-04 7.154165e-04 1.004112e-03 + +Total Dipole Moment: {0.144738, 0.312996, 0.448895} (|D| = 0.566059) a.u. + + +*** Displacement 51 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.964707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.42e-04 <<< + >>> Purifying P... IDMP = 1.23e-06 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003952865 -135.1703993250 25.9982530940 -16.4940835850 -135.1703993250 0.03 + 2 0.0002647173 -0.0000016502 25.9982524653 -16.4932769997 -135.1704009751 0.03 + 3 0.0001801537 -0.0000002563 25.9982528660 -16.4939365767 -135.1704012314 0.02 + 4 0.0000192854 -0.0000001748 25.9982526924 -16.4937088795 -135.1704014062 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704014062 a.u. +CENTER OF MASS: {0.684295, 0.092792, 0.507224} ANGS +DIPOLE MOMENT: {0.369358, 0.794563, 1.142915} (|D| = 1.440143) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005926278 -0.0014354013 0.0007452105 + -0.0004056089 -0.0004342604 0.0000642624 + -0.0001603827 0.0002073835 0.0008772535 + 0.0002907413 -0.0001539935 -0.0000283736 + -0.0000255121 0.0003424179 0.0000519479 + 0.0000052775 -0.0002706038 -0.0000103581 + -0.0002150400 0.0001134689 -0.0003410599 + 0.0002266716 -0.0000754432 -0.0002035790 + 0.0000443043 0.0015862440 -0.0005443078 + -0.0003530790 0.0001201881 -0.0006109919 +--------------------------------------------------- +Net gradient: -2.457521e-10 4.071772e-10 4.011014e-09 +Net torque: 3.256916e-04 7.256329e-04 9.918576e-04 + +Total Dipole Moment: {0.145315, 0.312603, 0.449654} (|D| = 0.566591) a.u. + + +*** Displacement 52 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.954707 -1.552162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.04e-03 <<< + >>> Purifying P... IDMP = 5.17e-06 <<< + >>> Purifying P... IDMP = 3.77e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0008230627 -135.1703902228 25.9982472318 -16.4947181037 -135.1703902228 0.03 + 2 0.0005335519 -0.0000044869 25.9982484707 -16.4962150523 -135.1703947098 0.03 + 3 0.0002957949 -0.0000013506 25.9982476102 -16.4950931698 -135.1703960603 0.02 + 4 0.0000310435 -0.0000004702 25.9982478984 -16.4954284032 -135.1703965305 0.02 + 5 0.0000112567 -0.0000000027 25.9982478805 -16.4954508508 -135.1703965332 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703965332 a.u. +CENTER OF MASS: {0.684295, 0.092674, 0.507224} ANGS +DIPOLE MOMENT: {0.369647, 0.796071, 1.140697} (|D| = 1.439290) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004185728 0.0025576650 -0.0001729612 + -0.0004096984 -0.0003254318 0.0001057590 + -0.0001707370 0.0001837890 0.0008870180 + 0.0002935418 -0.0001563544 -0.0000280542 + 0.0000016138 0.0003247602 0.0000375413 + 0.0000042360 -0.0002738468 -0.0000198322 + -0.0002159605 0.0001133669 -0.0003427675 + 0.0002250078 -0.0000754103 -0.0001977089 + 0.0001646106 -0.0025723343 0.0003040994 + -0.0003111854 0.0002237996 -0.0005730948 +--------------------------------------------------- +Net gradient: 1.581995e-09 3.124460e-09 -1.294175e-09 +Net torque: 3.083768e-04 7.193266e-04 9.980481e-04 + +Total Dipole Moment: {0.145429, 0.313196, 0.448781} (|D| = 0.566256) a.u. + + +*** Displacement 53 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.547162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10011 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.08e-04 <<< + >>> Purifying P... IDMP = 1.14e-06 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0004394004 -135.1704021574 25.9982582964 -16.4950551900 -135.1704021574 0.03 + 2 0.0002234008 -0.0000017480 25.9982580127 -16.4944300961 -135.1704039054 0.02 + 3 0.0001771049 -0.0000001416 25.9982584285 -16.4949864986 -135.1704040470 0.02 + 4 0.0000106481 -0.0000002135 25.9982583501 -16.4947694466 -135.1704042606 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704042606 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507283} ANGS +DIPOLE MOMENT: {0.369612, 0.794894, 1.145513} (|D| = 1.442453) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005463590 0.0007382146 0.0001558221 + -0.0003953783 -0.0002299178 0.0000271515 + -0.0001726806 0.0002033475 0.0008897480 + 0.0002881994 -0.0001588723 -0.0000244028 + 0.0000055112 0.0003362999 0.0000330288 + 0.0000063888 -0.0002751543 -0.0000169625 + -0.0002156475 0.0001132240 -0.0003433340 + 0.0002256563 -0.0000783890 -0.0001975043 + 0.0000593602 -0.0009006552 0.0000933134 + -0.0003477680 0.0002519019 -0.0006168600 +--------------------------------------------------- +Net gradient: 4.487729e-10 -4.455223e-10 1.897203e-10 +Net torque: 3.026620e-04 7.128030e-04 1.008313e-03 + +Total Dipole Moment: {0.145415, 0.312733, 0.450676} (|D| = 0.567500) a.u. + + +*** Displacement 54 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.557162 + H 4.141389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.19e-03 <<< + >>> Purifying P... IDMP = 2.33e-06 <<< + >>> Purifying P... IDMP = 1.05e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0006492143 -135.1704003969 25.9982432271 -16.4945496235 -135.1704003969 0.03 + 2 0.0001149317 -0.0000024712 25.9982426856 -16.4942148396 -135.1704028682 0.03 + 3 0.0001100356 +0.0000000559 25.9982426827 -16.4945606310 -135.1704028123 0.03 + 4 0.0000219562 -0.0000001326 25.9982426674 -16.4943519462 -135.1704029448 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704029448 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507165} ANGS +DIPOLE MOMENT: {0.369262, 0.795711, 1.137947} (|D| = 1.436814) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004770396 0.0003522084 0.0004213507 + -0.0004237806 -0.0005332291 0.0001516468 + -0.0001562140 0.0001879068 0.0008776217 + 0.0002946976 -0.0001504844 -0.0000335687 + -0.0000289849 0.0003323975 0.0000557293 + 0.0000028774 -0.0002685948 -0.0000137559 + -0.0002167673 0.0001138449 -0.0003415674 + 0.0002261868 -0.0000725403 -0.0002049907 + 0.0001462506 -0.0000543764 -0.0003440325 + -0.0003213064 0.0000928689 -0.0005684326 +--------------------------------------------------- +Net gradient: -1.264255e-09 1.554287e-09 7.198754e-10 +Net torque: 3.263695e-04 7.356100e-04 9.832796e-04 + +Total Dipole Moment: {0.145278, 0.313054, 0.447699} (|D| = 0.565282) a.u. + + +*** Displacement 55 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.146389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.64e-04 <<< + >>> Purifying P... IDMP = 1.10e-06 <<< + >>> Purifying P... IDMP = 2.78e-12 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0004232799 -135.1703990000 25.9982485993 -16.4939826492 -135.1703990000 0.03 + 2 0.0001867148 -0.0000017711 25.9982477885 -16.4934762829 -135.1704007711 0.02 + 3 0.0001613588 -0.0000001224 25.9982481967 -16.4939495357 -135.1704008935 0.02 + 4 0.0000291955 -0.0000001380 25.9982479954 -16.4937353971 -135.1704010315 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704010315 a.u. +CENTER OF MASS: {0.684354, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.369040, 0.795752, 1.141169} (|D| = 1.439333) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0012198281 0.0009117517 -0.0001986298 + -0.0005449999 -0.0003646226 0.0000150135 + -0.0001559502 0.0001970036 0.0008789795 + 0.0002784498 -0.0001664013 -0.0000035136 + -0.0000087108 0.0003356894 0.0000427593 + 0.0000046575 -0.0002703883 -0.0000145921 + -0.0002143306 0.0001168384 -0.0003360330 + 0.0002287194 -0.0000769889 -0.0002044270 + 0.0000970571 -0.0004881299 -0.0001375173 + 0.0015349376 -0.0001947514 -0.0000420443 +--------------------------------------------------- +Net gradient: 1.788069e-09 6.535410e-10 -4.720940e-09 +Net torque: 3.116984e-04 6.999020e-04 1.011041e-03 + +Total Dipole Moment: {0.145190, 0.313071, 0.448967} (|D| = 0.566273) a.u. + + +*** Displacement 56 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.136389 -0.322693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10011 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.08e-03 <<< + >>> Purifying P... IDMP = 5.00e-06 <<< + >>> Purifying P... IDMP = 1.89e-15 <<< +THRESPDP set to 3.88e-02 + 1 0.0006854798 -135.1703922918 25.9982506053 -16.4946969224 -135.1703922918 0.03 + 2 0.0005190560 -0.0000038791 25.9982528220 -16.4961592131 -135.1703961708 0.02 + 3 0.0002761458 -0.0000013458 25.9982522990 -16.4950636743 -135.1703975166 0.02 + 4 0.0000393688 -0.0000003743 25.9982525194 -16.4953905714 -135.1703978909 0.02 + 5 0.0000114657 +0.0000000032 25.9982524698 -16.4954121535 -135.1703978877 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703978877 a.u. +CENTER OF MASS: {0.684236, 0.092733, 0.507224} ANGS +DIPOLE MOMENT: {0.369574, 0.795352, 1.142219} (|D| = 1.440081) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0022799760 0.0001454993 0.0008001560 + -0.0002661306 -0.0004028382 0.0001592293 + -0.0001719408 0.0001918297 0.0008876858 + 0.0003003958 -0.0001412957 -0.0000557304 + -0.0000164018 0.0003374905 0.0000455842 + 0.0000042992 -0.0002715992 -0.0000160569 + -0.0002187670 0.0001107053 -0.0003491089 + 0.0002223939 -0.0000735174 -0.0001973614 + 0.0001070214 -0.0004472334 -0.0001112211 + -0.0022408468 0.0005509589 -0.0011631760 +--------------------------------------------------- +Net gradient: -7.586471e-10 -2.137952e-10 6.914782e-10 +Net torque: 3.224648e-04 7.448719e-04 9.789815e-04 + +Total Dipole Moment: {0.145400, 0.312913, 0.449380} (|D| = 0.566567) a.u. + + +*** Displacement 57 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.317693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10010 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.78e-04 <<< + >>> Purifying P... IDMP = 1.21e-06 <<< + >>> Purifying P... IDMP = 2.80e-12 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003548727 -135.1704011963 25.9982497330 -16.4950325581 -135.1704011963 0.03 + 2 0.0002176780 -0.0000013599 25.9982491121 -16.4944151078 -135.1704025562 0.03 + 3 0.0001553665 -0.0000001126 25.9982494699 -16.4949627002 -135.1704026688 0.03 + 4 0.0000227721 -0.0000001425 25.9982492978 -16.4947498738 -135.1704028112 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704028112 a.u. +CENTER OF MASS: {0.684295, 0.092792, 0.507224} ANGS +DIPOLE MOMENT: {0.368630, 0.798048, 1.142884} (|D| = 1.441858) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0007337976 0.0002287074 0.0004872824 + -0.0004466410 -0.0003710318 0.0000575200 + -0.0001608810 0.0001909616 0.0008875301 + 0.0002755876 -0.0001510779 -0.0000194265 + -0.0000154648 0.0003376226 0.0000419948 + 0.0000056203 -0.0002711668 -0.0000156744 + -0.0002154058 0.0001155683 -0.0003442106 + 0.0002240717 -0.0000749601 -0.0002011166 + 0.0003127481 -0.0005153972 -0.0000454707 + -0.0007134310 0.0005107739 -0.0008484279 +--------------------------------------------------- +Net gradient: 1.678419e-09 1.211292e-10 6.559126e-10 +Net torque: 3.201292e-04 7.471632e-04 9.812444e-04 + +Total Dipole Moment: {0.145029, 0.313974, 0.449642} (|D| = 0.567266) a.u. + + +*** Displacement 58 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.327693 -0.540207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.21e-03 <<< + >>> Purifying P... IDMP = 1.76e-06 <<< + >>> Purifying P... IDMP = 5.85e-12 <<< + >>> Purifying P... IDMP = 3.89e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0003880761 -135.1704023006 25.9982525313 -16.4945454961 -135.1704023006 0.03 + 2 0.0000830986 -0.0000020995 25.9982514167 -16.4942656146 -135.1704044001 0.02 + 3 0.0000957759 -0.0000000551 25.9982515499 -16.4945204797 -135.1704044552 0.03 + 4 0.0000183531 -0.0000000380 25.9982514105 -16.4943708694 -135.1704044932 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704044932 a.u. +CENTER OF MASS: {0.684295, 0.092674, 0.507224} ANGS +DIPOLE MOMENT: {0.370004, 0.792867, 1.140427} (|D| = 1.437398) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003043369 0.0008453392 0.0000983513 + -0.0003718709 -0.0003946316 0.0001230283 + -0.0001674397 0.0001997159 0.0008780550 + 0.0003050674 -0.0001569752 -0.0000398688 + -0.0000086163 0.0003337710 0.0000459026 + 0.0000035575 -0.0002723148 -0.0000147735 + -0.0002172460 0.0001117493 -0.0003406155 + 0.0002274264 -0.0000757763 -0.0002011188 + -0.0001082149 -0.0004265653 -0.0002034754 + 0.0000329973 -0.0001643132 -0.0003454789 +--------------------------------------------------- +Net gradient: -2.380348e-09 -1.088080e-09 6.293867e-09 +Net torque: 3.095360e-04 7.012479e-04 1.007732e-03 + +Total Dipole Moment: {0.145570, 0.311936, 0.448675} (|D| = 0.565512) a.u. + + +*** Displacement 59 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.535207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10011 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.02e-03 <<< + >>> Purifying P... IDMP = 1.23e-06 <<< + >>> Purifying P... IDMP = 2.49e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0004221105 -135.1704053212 25.9982612656 -16.4943156017 -135.1704053212 0.03 + 2 0.0000545717 -0.0000012994 25.9982617267 -16.4942649152 -135.1704066206 0.02 + 3 0.0000394231 -0.0000000509 25.9982619809 -16.4943474220 -135.1704066715 0.02 + 4 0.0000065928 +0.0000000006 25.9982619130 -16.4942951735 -135.1704066709 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1704066709 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507283} ANGS +DIPOLE MOMENT: {0.367488, 0.796632, 1.144131} (|D| = 1.441771) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0001881503 0.0008426410 -0.0001146382 + -0.0002472974 -0.0004221135 0.0001091897 + -0.0001557534 0.0001936808 0.0008985623 + 0.0003089958 -0.0001502948 -0.0000407199 + -0.0000182643 0.0003345648 0.0000490061 + 0.0000042506 -0.0002711860 -0.0000162293 + -0.0002185865 0.0001148382 -0.0003478309 + 0.0002228076 -0.0000740107 -0.0002007586 + 0.0000644356 -0.0004908383 -0.0001494674 + 0.0002275612 -0.0000772833 -0.0001871106 +--------------------------------------------------- +Net gradient: -1.092252e-09 -1.641630e-09 3.348762e-09 +Net torque: 3.188130e-04 7.469239e-04 9.771129e-04 + +Total Dipole Moment: {0.144580, 0.313417, 0.450132} (|D| = 0.567232) a.u. + + +*** Displacement 60 *** + Molecular Geometry (bohr) + N 2.370236 0.065481 -1.194536 + C 0.512276 -0.516064 0.779232 + C 0.859257 0.872920 3.300986 + H -1.367578 -0.100279 0.008089 + H 0.562920 -2.564216 1.100445 + H 0.755566 2.927958 3.038153 + H 2.705598 0.438740 4.141338 + H -0.600934 0.336582 4.672435 + H 2.352825 1.959707 -1.552162 + H 4.141389 -0.322693 -0.545207 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 10012 (1001 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.50e-03 <<< + >>> Purifying P... IDMP = 3.11e-06 <<< + >>> Purifying P... IDMP = 1.55e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 3.88e-02 + 1 0.0004667033 -135.1703969317 25.9982389923 -16.4946114683 -135.1703969317 0.03 + 2 0.0002097452 -0.0000026912 25.9982391492 -16.4950882135 -135.1703996229 0.02 + 3 0.0001984254 -0.0000000163 25.9982387184 -16.4946060272 -135.1703996393 0.02 + 4 0.0000102792 -0.0000002635 25.9982389783 -16.4948325400 -135.1703999027 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -135.1703999027 a.u. +CENTER OF MASS: {0.684295, 0.092733, 0.507165} ANGS +DIPOLE MOMENT: {0.371358, 0.794402, 1.139460} (|D| = 1.437828) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0011971462 0.0002271108 0.0007070619 + -0.0005559601 -0.0003483653 0.0000373655 + -0.0001692159 0.0002009343 0.0008767758 + 0.0002716609 -0.0001577369 -0.0000148505 + -0.0000071910 0.0003382855 0.0000423686 + 0.0000043555 -0.0002714218 -0.0000147505 + -0.0002151722 0.0001122701 -0.0003376380 + 0.0002270930 -0.0000773602 -0.0002003301 + 0.0001418811 -0.0004483365 -0.0001001092 + -0.0008945994 0.0004246205 -0.0009958947 +--------------------------------------------------- +Net gradient: -1.930597e-09 3.761333e-10 -1.131292e-09 +Net torque: 3.168782e-04 6.947950e-04 1.017179e-03 + +Total Dipole Moment: {0.146102, 0.312539, 0.448295} (|D| = 0.565681) a.u. + + +Finished computing Hessian +Hessian has been written to disk + + *** Hessian Matrix (Hartree/Bohr^2) *** + 1 2 3 4 5 6 + --------- --------- --------- --------- --------- --------- + 1 0.5877 -0.0557 0.0164 -0.1475 0.0062 0.0786 + 2 -0.0557 0.5480 -0.1568 -0.0131 -0.0968 0.0474 + 3 0.0164 -0.1568 0.2780 0.0353 0.0153 -0.1352 + 4 -0.1475 -0.0131 0.0353 0.5654 -0.0295 0.0461 + 5 0.0062 -0.0968 0.0153 -0.0295 0.5891 -0.0428 + 6 0.0786 0.0474 -0.1352 0.0461 -0.0428 0.4497 + 7 -0.0016 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0.0069 0.0386 -0.0263 0.0029 0.0306 -0.0126 + 28 -0.3505 0.0769 -0.0996 -0.0276 0.0035 -0.0146 + 29 0.0431 -0.0607 0.0384 -0.0078 0.0026 -0.0062 + 30 -0.1390 0.0612 -0.0815 0.0315 -0.0074 0.0063 + + 7 8 9 10 11 12 + --------- --------- --------- --------- --------- --------- + 1 -0.0016 0.0004 0.0092 -0.0272 -0.0086 0.0282 + 2 0.0103 0.0086 -0.0081 0.0063 0.0032 -0.0074 + 3 0.0314 0.0091 -0.0315 -0.0010 -0.0019 0.0075 + 4 -0.0845 -0.0087 -0.0169 -0.2506 0.0521 -0.0921 + 5 -0.0104 -0.1125 -0.0397 0.0479 -0.0652 0.0247 + 6 -0.0212 -0.0433 -0.1438 -0.0854 0.0239 -0.0853 + 7 0.5693 -0.0048 -0.0140 -0.0028 -0.0160 -0.0270 + 8 -0.0048 0.5461 -0.0452 0.0008 0.0038 0.0060 + 9 -0.0140 -0.0452 0.4819 -0.0042 -0.0086 -0.0129 + 10 -0.0028 0.0008 -0.0042 0.2808 -0.0532 0.0895 + 11 -0.0160 0.0038 -0.0086 -0.0532 0.0626 -0.0235 + 12 -0.0270 0.0060 -0.0129 0.0895 -0.0235 0.0966 + 13 0.0011 -0.0056 -0.0006 0.0002 0.0297 -0.0045 + 14 0.0017 -0.0161 0.0003 0.0018 -0.0059 0.0011 + 15 0.0015 -0.0301 0.0038 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--------- + 1 -0.0640 0.0176 0.0069 -0.3505 0.0431 -0.1390 + 2 0.0019 -0.3987 0.0386 0.0769 -0.0607 0.0612 + 3 0.0073 0.0920 -0.0263 -0.0996 0.0384 -0.0815 + 4 0.0015 0.0004 0.0029 -0.0276 -0.0078 0.0315 + 5 -0.0313 -0.0110 0.0306 0.0035 0.0026 -0.0074 + 6 0.0049 -0.0044 -0.0126 -0.0146 -0.0062 0.0063 + 7 0.0001 0.0012 -0.0015 0.0017 0.0007 0.0016 + 8 0.0003 0.0021 0.0018 0.0004 -0.0008 -0.0006 + 9 -0.0003 -0.0011 0.0012 -0.0012 0.0008 0.0023 + 10 0.0001 -0.0003 -0.0008 -0.0023 -0.0029 0.0034 + 11 -0.0003 0.0004 -0.0009 -0.0026 0.0006 0.0007 + 12 -0.0004 -0.0000 0.0008 0.0053 0.0021 -0.0026 + 13 -0.0037 -0.0028 0.0034 0.0008 -0.0007 -0.0012 + 14 -0.0016 0.0016 0.0002 -0.0001 0.0001 -0.0004 + 15 0.0050 0.0014 -0.0023 -0.0002 -0.0004 0.0007 + 16 0.0004 0.0001 0.0004 0.0000 0.0002 0.0000 + 17 0.0007 0.0004 -0.0007 0.0002 -0.0000 0.0001 + 18 0.0002 0.0009 -0.0002 0.0002 -0.0001 -0.0001 + 19 0.0001 0.0002 0.0001 0.0005 0.0002 -0.0004 + 20 0.0002 0.0001 -0.0001 0.0006 0.0004 0.0003 + 21 -0.0001 0.0002 -0.0002 0.0012 -0.0003 -0.0011 + 22 0.0000 -0.0001 -0.0001 0.0005 -0.0004 -0.0006 + 23 0.0000 -0.0001 -0.0007 -0.0005 0.0000 0.0002 + 24 -0.0004 -0.0004 0.0008 -0.0005 0.0000 0.0002 + 25 0.0662 -0.0121 -0.0086 -0.0006 0.0420 -0.0075 + 26 -0.0121 0.4159 -0.0847 -0.0041 -0.0096 -0.0040 + 27 -0.0086 -0.0847 0.0437 -0.0026 0.0159 -0.0049 + 28 -0.0006 -0.0041 -0.0026 0.3776 -0.0746 0.1122 + 29 0.0420 -0.0096 0.0159 -0.0746 0.0675 -0.0502 + 30 -0.0075 -0.0040 -0.0049 0.1122 -0.0502 0.0809 + + +Dipole moment derivatives: + + Atom dMuX/dX dMuX/dY dMuX/dZ (a.u.) +------ ----------------- ----------------- ----------------- + 1 -0.3112255336 -0.0328218630 0.2108266502 + 2 0.3834102393 0.0583249993 -0.1128116486 + 3 0.1006363181 -0.0151983034 0.0291667808 + 4 -0.1737377221 0.0498973037 -0.0620913165 + 5 0.0408228455 -0.0131243579 0.0338641068 + 6 0.0558757778 0.0087499675 -0.0105241538 + 7 -0.1464058041 0.0520083805 -0.0689534315 + 8 -0.0615190858 -0.0495224265 0.1227815126 + 9 0.1253712343 -0.0113965291 0.0137693603 + 10 -0.0209967928 -0.0540605258 -0.1522753924 + + Atom dMuY/dX dMuY/dY dMuY/dZ (a.u.) +------ ----------------- ----------------- ----------------- + 1 -0.0505217837 -0.2393084686 -0.1151038191 + 2 0.0481650082 0.2863023452 0.0312661678 + 3 -0.0275402293 0.0850936119 -0.0669073228 + 4 0.0193073852 0.0452022350 0.0039439680 + 5 0.0062871970 -0.2046427972 0.0200493101 + 6 0.0029835505 -0.1877995022 0.0430033703 + 7 0.0441614898 0.0379931004 -0.0034602100 + 8 -0.0476708055 0.0396986319 0.0239833789 + 9 -0.0061199163 -0.0593018641 -0.0321251851 + 10 0.0157307512 0.2038383486 0.0877341214 + + Atom dMuZ/dX dMuZ/dY dMuZ/dZ (a.u.) +------ ----------------- ----------------- ----------------- + 1 0.1584186604 -0.1490338333 -0.7812885696 + 2 -0.1628746273 0.0087662889 0.5044634684 + 3 0.0029252779 -0.0870584265 -0.0667827789 + 4 -0.0648889088 -0.0087367806 -0.0492573788 + 5 0.0092574852 0.0127046774 -0.0218039506 + 6 -0.0096147828 0.0151577764 0.0250826219 + 7 -0.0963335045 0.0043229057 0.0057764648 + 8 0.1223217635 0.0188898355 -0.0971665844 + 9 0.0696649611 0.0872845772 0.2976416027 + 10 -0.0413098150 0.0966875591 0.1837689350 + +*** Vibrational Frequency Analysis *** + +Vibrational Frequencies Before Projection of Rotation/Translation + 1 136.70121980461678i + 2 3.00635908380227i + 3 1.66575761776054i + 4 1.37432941410303i + 5 46.70059218081063 + 6 62.43418513523669 + 7 181.82033355468357 + 8 279.09909544284568 + 9 406.63287768315234 + 10 765.93014115726533 + 11 861.63751478519021 + 12 910.22983597038160 + 13 1010.75704310644471 + 14 1052.90240788227038 + 15 1160.18448008248333 + 16 1275.03629139517057 + 17 1386.80291995367907 + 18 1406.13840884864067 + 19 1425.95919148981488 + 20 1506.49930031062718 + 21 1522.66113314279710 + 22 1527.42040272141639 + 23 1710.89562111671603 + 24 3020.80123586580430 + 25 3035.66595638026229 + 26 3061.21993648049602 + 27 3085.30664759490492 + 28 3087.60696174652094 + 29 3447.41843269036826 + 30 3529.24039049516841 + +Remove Rotational and Translational Modes + +Center of Mass at: 1.293130391936 0.175240164855 0.958513988958 + +Translational-Rotational degrees of freedom: 6 +Point Group Symmetry: C1h +Rotational symmetry number: 2 +Coordinates of molecule in Eckart frame: +N -2.3775373006 -0.3938841192 0.0000588209 +C -0.0158047175 1.0580770618 0.0000368878 +C 2.4322715673 -0.4962188393 -0.0000659845 +H -0.0497483453 2.3039553346 -1.6576801481 +H -0.0487706697 2.3039039532 1.6575946726 +H 2.5381730952 -1.7161982850 -1.6744166295 +H 2.5388980400 -1.7159873699 1.6745902776 +H 4.1087536854 0.7244767683 -0.0003253816 +H -2.4131543847 -1.5585266752 -1.5357245349 +H -2.4122722034 -1.5588094017 1.5354909162 +Vibrational Frequencies/Thermochemical Analysis After Removing Rotation and Translation +Temperature (Kelvin): 300.00 +Mode Eigenvalue(AU) Frequency(cm-1) Intensity(km/mol) Vib.Temp(K) ZPE(AU) Vib.Energy(AU) -T*S(AU) + 1 0.0331810528 170.5666870932 52.2294230772 245.3982965841 0.0003885795 0.0006138937 -0.0011670021 + 2 0.0541816779 278.5200740949 5.7710979913 400.7133685490 0.0006345154 0.0004527888 -0.0007426845 + 3 0.0790764028 406.4910213134 6.2761821110 584.8281742879 0.0009260547 0.0003074212 -0.0004533208 + 4 0.1489975523 765.9196050807 3.4102229138 1101.9465149399 0.0017448933 0.0000909368 -0.0001153769 + 5 0.1676129599 861.6118189045 69.5705907068 1239.6211492364 0.0019628962 0.0000640352 -0.0000794073 + 6 0.1770580271 910.1640403615 116.4594570865 1309.4743699559 0.0020735063 0.0000534115 -0.0000655699 + 7 0.1966031207 1010.6352904478 2.4930464091 1454.0247159060 0.0023023967 0.0000364517 -0.0000439430 + 8 0.2048188182 1052.8679561396 19.1886742573 1514.7858434016 0.0023986098 0.0000309676 -0.0000370809 + 9 0.2256906180 1160.1591187265 12.8666660932 1669.1481575560 0.0026430370 0.0000203452 -0.0000239949 + 10 0.2480329364 1275.0094600814 0.1767763674 1834.3860396472 0.0029046854 0.0000128690 -0.0000149713 + 11 0.2697717613 1386.7575519153 16.4473511552 1995.1606425307 0.0031592663 0.0000081825 -0.0000094121 + 12 0.2735322498 1406.0882847714 0.9061938687 2022.9722216582 0.0032033049 0.0000075612 -0.0000086818 + 13 0.2773880024 1425.9087209722 5.5781308820 2051.4883484830 0.0032484592 0.0000069717 -0.0000079907 + 14 0.2930614615 1506.4778941784 0.0144026349 2167.4051092465 0.0034320093 0.0000050033 -0.0000056956 + 15 0.2962092432 1522.6590173572 6.7554600572 2190.6852709977 0.0034688726 0.0000046792 -0.0000053197 + 16 0.2971351093 1527.4184176825 1.7467961168 2197.5327319673 0.0034797153 0.0000045878 -0.0000052139 + 17 0.3328273715 1710.8939373117 23.0717818960 2461.5032689414 0.0038977033 0.0000021309 -0.0000023906 + 18 0.5876486358 3020.7986915121 16.5830800869 4346.0939873658 0.0068818860 0.0000000070 -0.0000000075 + 19 0.5905403469 3035.6634877340 42.8034245119 4367.4803186249 0.0069157505 0.0000000066 -0.0000000070 + 20 0.5955115903 3061.2180868819 4.6339037213 4404.2463202847 0.0069739681 0.0000000059 -0.0000000063 + 21 0.6001975614 3085.3062488996 61.1701487663 4438.9025244224 0.0070288450 0.0000000053 -0.0000000056 + 22 0.6006450948 3087.6067873898 81.1189039899 4442.2123631508 0.0070340860 0.0000000052 -0.0000000056 + 23 0.6706405232 3447.4172007727 2.9361520594 4959.8800510337 0.0078537945 0.0000000010 -0.0000000011 + 24 0.6865576204 3529.2387918187 1.9636521510 5077.5986947425 0.0080401978 0.0000000007 -0.0000000008 + +Vibrational zero-point energy (ZPE) = 243113.467652369843563065 J/mol = 0.09259703 AU + +Thermal vibrational energy (ZPE + ) = 0.094319302088761853 (AU) +Thermal vibrational free energy (ZPE + - TS) = 0.091531212317421493 (AU) +E Vibrational Total: 4521.816518347915007325 J/mol +S Vibrational Total: 24.400428032910021159 J/mol/K +Total processing time: 10.41 sec + + Job finished: Sun Oct 20 14:09:54 2019 + diff --git a/arkane/data/terachem/failed_freq_job.out b/arkane/data/terachem/failed_freq_job.out new file mode 100644 index 0000000000..c000c21939 --- /dev/null +++ b/arkane/data/terachem/failed_freq_job.out @@ -0,0 +1,249 @@ +Startfile from command line: input.in + + + *********************************************************** + * TeraChem v1.9-2018.07-dev * + * Hg Version: 83b657a651d5 * + * Development Version * + * Compiled without textures * + * Chemistry at the Speed of Graphics! * + *********************************************************** + * This program may only be used in connection with * + * a valid license from PetaChem, LLC. Use of this program * + * or results thereof indicates acceptance of all terms * + * and conditions stated in the license and that a valid * + * license agreement between the user and PetaChem, LLC * + * exists. PetaChem, LLC does not warrant the correctness * + * of results or their suitability for any purpose. * + * Please email bugs, suggestions, and comments to * + * help@petachem.com * + * * + *********************************************************** + + + *********************************************************** + * Compiled by toddmtz Tue Sep 18 21:35:53 PDT 2018 * + * Supported architectures: sm_30 sm_50 sm_61 sm_70 * + * Cuda compilation tools, release 9.2, V9.2.148 * + *********************************************************** + + + Job started Sun Oct 27 10:22:50 2019 + On g001 (available memory: 369148 MB) + +######################################### RUNTIME INFO ########################################## +terachem input.in + +NVRM version: NVIDIA UNIX x86_64 Kernel Module 418.67 Sat Apr 6 03:07:24 CDT 2019 +GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-28) (GCC) + + linux-vdso.so.1 => (0x00002aaaaaacd000) + libcurl.so.4 => /lib64/libcurl.so.4 (0x00002aaaaaccf000) + 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+ libssl3.so => /lib64/libssl3.so (0x00002aaadbccb000) + libsmime3.so => /lib64/libsmime3.so (0x00002aaadbf19000) + libnss3.so => /lib64/libnss3.so (0x00002aaadc140000) + libnssutil3.so => /lib64/libnssutil3.so (0x00002aaadc46d000) + libplds4.so => /lib64/libplds4.so (0x00002aaadc69c000) + libplc4.so => /lib64/libplc4.so (0x00002aaadc8a0000) + libnspr4.so => /lib64/libnspr4.so (0x00002aaadcaa5000) + libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00002aaadcce3000) + libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00002aaadcf30000) + libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00002aaadd218000) + libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00002aaadd44b000) + liblber-2.4.so.2 => /lib64/liblber-2.4.so.2 (0x00002aaadd64f000) + libldap-2.4.so.2 => /lib64/libldap-2.4.so.2 (0x00002aaadd85e000) + libz.so.1 => /lib64/libz.so.1 (0x00002aaaddab3000) + librt.so.1 => /lib64/librt.so.1 (0x00002aaaddcc9000) + libnvidia-fatbinaryloader.so.418.67 => /cm/local/apps/cuda/libs/current/lib64/libnvidia-fatbinaryloader.so.418.67 (0x00002aaadded1000) + libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00002aaade11f000) + libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00002aaade32d000) + libresolv.so.2 => /lib64/libresolv.so.2 (0x00002aaade531000) + libsasl2.so.3 => /lib64/libsasl2.so.3 (0x00002aaade74a000) + libselinux.so.1 => /lib64/libselinux.so.1 (0x00002aaade967000) + libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00002aaadeb8e000) + libpcre.so.1 => /lib64/libpcre.so.1 (0x00002aaadedc5000) + libfreebl3.so => /lib64/libfreebl3.so (0x00002aaadf027000) +################################################################################################# + + ********************** License Check ********************** + * Use license from: /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/license.dat + * Available Host id: E4434B0CFAEC + * Available Host id: E4434B0CFAEE + * Available Host id: E4434B0CFB0C + * Available Host id: E4434B0CFB0D + * Available Host id: 80000886FE80 + * Available Host id: 80000086FE80 + * License Host id: E4434B0CFAEC + * License expires: 2021-06-13 + ********************** License OK ************************* +Scratch directory: scr +Random number seed: 1360782580 + +XYZ coordinates coord.xyz +Jobname: output +Molden File Output: scr/output.molden +Using basis set: 6-31gs +dmrgstart not found +Spin multiplicity: 1 +DIIS will use up to 10 vectors. +WF convergence threshold: 3.00e-05 +Using DIIS algorithm to converge WF +Maximum number of SCF iterations: 100 +Incremental fock with rebuild every 8 iterations +Will switch to conventional Fock if diffuse functions are detected +X-matrix tolerance: 1.00e-04 +PRECISION: DYNAMIC +DFT Functional requested: b3lyp +Method: B3LYP + Hartree-Fock exact exchange: 0.20 + Slater exchange functional: 0.80 + Becke 1988 exchange functional: 0.72 + Lee-Yang-Parr correlation functional: 0.81 + VWN(I) correlation functional: 0.19 +Wavefunction: RESTRICTED +DFT grid type: 0 +Using a single DFT grid. +Initial guess generated by maximum overlap + +******************************************** +********** FREQUENCY ANALYSIS ************** +******************************************** + +using 2 out of 2 CUDA devices + Device 0: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 0 + Device 1: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 1 +------------------------------------------------------------------- +Compiled with MAGMA support. MAGMA parameters: + Matrices larger than 5000 square will be treated with MAGMA + (Change by setting the MagmaMinN environment variable) + Magma will use 1 out of 2 GPUs + (Change by setting the MagmaNGPUs environment variable) +------------------------------------------------------------------- + CPU Memory Available: 48172.62 MegaWords + GPU Memory Available: 3804.06 MegaWords + Maximum recommended basis set size: 23500 basis functions + (limited by GPU memory) +------------------------------------------------------------------- +Using d-functions. Configuring GPUs accordingly. +0: CUBLAS initialized, available GPU memory: 26610MB +1: CUBLAS initialized, available GPU memory: 26610MB + +****** QM coordinates ****** +N -1.3493630000 -0.1956500000 0.1744180000 +H -1.4153500000 -0.4547470000 -0.8157120000 +H 0.1040900000 1.1759810000 0.6296970000 +N 0.6450900000 0.9101450000 -0.1955660000 +H -2.3354010000 -0.1025060000 0.4531010000 +N 1.0482330000 -0.2993130000 0.0339890000 +H 0.2579380000 -0.8358390000 0.5218500000 +H 1.4675010000 -0.7414880000 -0.7838040000 + +Basis set: 6-31gs +Total atoms: 8 +Total charge: 0 +Total electrons: 26 (13-alpha, 13-beta) +Number electrons modeled by ECPs: 0 +Total orbitals: 55 +Total AO shells: 28 (19 S-shells; 6 P-shells; 3 D-shells; 0 F-shells; 0 G-shells) +Spin multiplicity: 1 +Nuclear repulsion energy (QM atoms): 78.252102665932 a.u. + +********************************************************************* +*** Frequency Analysis by Finite Difference of Analytic Gradients *** +********************************************************************* +Search for computed Hessian in scr/Hessian.bin ... ...Hessian not found. +Search for restart file in scr/Hessian.restart ... ...No restart file found. +Compute Hessian from scratch. +Computing the Hessian via finite differences with a 3 point formula +Using displacements of 0.0050 bohr +Numerical Hessian requires 48 displacements + +*** Reference Geometry *** + Molecular Geometry (bohr) + N -2.549926 -0.369725 0.329602 + H -2.674624 -0.859347 -1.541472 + H 0.196702 2.222282 1.189955 + N 1.219043 1.719925 -0.369566 + H -4.413268 -0.193708 0.856237 + N 1.980873 -0.565620 0.064230 + H 0.487432 -1.579507 0.986154 + H 2.773175 -1.401209 -1.481175 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 8151 (1018 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.44e-15 <<< +THRESPDP set to 1.00e+00 + 1 0.3714387214 -166.0151335445 25.9991748260 -17.4854370778 -166.0151335445 0.03 + 2 0.5089110476 +0.8219321918 25.9997513972 -19.0009301054 -165.1932013528 0.02 + 3 0.2578066172 -1.4296392618 25.9995997557 -18.3323804698 -166.6228406146 0.02 + 4 0.0752582345 -0.4472589655 25.9994386354 -18.0586455722 -167.0700995800 0.02 + 5 0.0315230919 -0.0209960817 25.9995051172 -18.1972599062 -167.0910956618 0.02 + 6 0.0188419469 -0.0064253056 25.9995053124 -18.1985361586 -167.0975209674 0.02 + 7 0.0051904951 -0.0015688148 25.9994964606 -18.1812901188 -167.0990897822 0.02 + 8 0.0004584655 -0.0000796647 25.9994964481 -18.1824037940 -167.0991694469 0.02 +THRESPDP set to 2.83e-02 + 9 0.0004580835 +0.0000029574 25.9994971282 -18.1826273027 -167.0991664894 0.03 + 10 0.0000375268 -0.0000005908 25.9994971083 -18.1826459841 -167.0991670802 0.02 + 11 0.0000034292 +0.0000000272 25.9994970405 -18.1826463983 -167.0991670530 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -167.0991670530 a.u. +CENTER OF MASS: {0.061219, 0.103037, 0.003932} ANGS +DIPOLE MOMENT: {0.600403, -1.233840, -0.348779} (|D| = 1.415801) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb +Writing out molden info +Completed initial gradient at reference geometry + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0002549131 -0.0009760964 -0.0000771655 + -0.0004644991 0.0005572753 0.0017347031 + -0.0001016986 0.0002104900 -0.0007403043 + 0.0005364757 -0.0017978268 0.0014780256 + 0.0019647644 -0.0003897474 -0.0010681375 + -0.0002868057 -0.0000409688 -0.0023409021 + -0.0009654639 0.0015357019 -0.0002821344 + -0.0004278595 0.0009011705 0.0012959136 +--------------------------------------------------- +Net gradient: 9.898512e-11 -1.541184e-09 -1.429533e-09 +Net torque: 1.805880e-05 9.117665e-04 6.385890e-04 + +Total Dipole Moment: {0.236215, -0.485426, -0.137219} (|D| = 0.557015) a.u. + +Maximum gradient component at reference geometry: 2.34e-03 +Maximum component of gradient is too large +Optimize the geometry and try again + Job terminated: Sun Oct 27 10:22:55 2019 + diff --git a/arkane/data/terachem/formaldehyde_coords.xyz b/arkane/data/terachem/formaldehyde_coords.xyz new file mode 100644 index 0000000000..0d9f9cc8c8 --- /dev/null +++ b/arkane/data/terachem/formaldehyde_coords.xyz @@ -0,0 +1,42 @@ +4 +-1.1449995281046904e+02 frame 0 xyz file generated by TeraChem + C -0.0122241000 0.0001804100 -0.0016211600 + O 1.2016482000 -0.0177341700 0.1593624100 + H -0.5971644000 0.9327281700 0.0424401000 + H -0.5922597000 -0.9151744000 -0.2001813500 +4 +-1.1450036543946260e+02 frame 1 xyz file generated by TeraChem + C -0.0096775953 0.0001438102 -0.0012800311 + O 1.1939307252 -0.0176194969 0.1583379582 + H -0.5945824946 0.9344390724 0.0430116640 + H -0.5896706353 -0.9169633757 -0.2000695911 +4 +-1.1450048570976955e+02 frame 2 xyz file generated by TeraChem + C -0.0063497781 0.0000913035 -0.0008309489 + O 1.1892537341 -0.0175410331 0.1577162771 + H -0.5939062646 0.9368372737 0.0434156230 + H -0.5889976914 -0.9193875341 -0.2003009512 +4 +-1.1450049778663166e+02 frame 3 xyz file generated by TeraChem + C -0.0053604105 0.0000722186 -0.0006951159 + O 1.1901764583 -0.0175459016 0.1578380965 + H -0.5948574901 0.9376629836 0.0433945757 + H -0.5899585577 -0.9201892907 -0.2005375562 +4 +-1.1450050353240034e+02 frame 4 xyz file generated by TeraChem + C -0.0042397631 0.0000448064 -0.0005336944 + O 1.1916625008 -0.0175499162 0.1580328622 + H -0.5961491970 0.9384741620 0.0433227732 + H -0.5912735408 -0.9209690422 -0.2008219410 +4 +-1.1450050366899509e+02 frame 5 xyz file generated by TeraChem + C -0.0042375641 0.0000424348 -0.0005285167 + O 1.1916582269 -0.0175471911 0.1580309310 + H -0.5961464280 0.9385056812 0.0433255558 + H -0.5912742348 -0.9210009149 -0.2008279701 +4 +-1.1450050366899509e+02 frame 6 xyz file generated by TeraChem + C -0.0042375641 0.0000424348 -0.0005285167 + O 1.1916582269 -0.0175471911 0.1580309310 + H -0.5961464280 0.9385056812 0.0433255558 + H -0.5912742348 -0.9210009149 -0.2008279701 diff --git a/arkane/data/terachem/formaldehyde_freq_output.out b/arkane/data/terachem/formaldehyde_freq_output.out new file mode 100644 index 0000000000..ef7722691f --- /dev/null +++ b/arkane/data/terachem/formaldehyde_freq_output.out @@ -0,0 +1,1512 @@ +Startfile from command line: input.in + + + *********************************************************** + * TeraChem v1.9-2018.07-dev * + * Hg Version: 83b657a651d5 * + * Development Version * + * Compiled without textures * + * Chemistry at the Speed of Graphics! * + *********************************************************** + * This program may only be used in connection with * + * a valid license from PetaChem, LLC. Use of this program * + * or results thereof indicates acceptance of all terms * + * and conditions stated in the license and that a valid * + * license agreement between the user and PetaChem, LLC * + * exists. PetaChem, LLC does not warrant the correctness * + * of results or their suitability for any purpose. * + * Please email bugs, suggestions, and comments to * + * help@petachem.com * + * * + *********************************************************** + + + *********************************************************** + * Compiled by toddmtz Tue Sep 18 21:35:53 PDT 2018 * + * Supported architectures: sm_30 sm_50 sm_61 sm_70 * + * Cuda compilation tools, release 9.2, V9.2.148 * + *********************************************************** + + + Job started Sun Oct 20 14:09:10 2019 + On g001 (available memory: 371864 MB) + +######################################### RUNTIME INFO ########################################## +terachem input.in + +NVRM version: NVIDIA UNIX x86_64 Kernel Module 418.67 Sat Apr 6 03:07:24 CDT 2019 +GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-28) (GCC) + + linux-vdso.so.1 => (0x00002aaaaaacd000) + libcurl.so.4 => /lib64/libcurl.so.4 (0x00002aaaaaccf000) + 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/cm/local/apps/cuda/libs/current/lib64/libnvidia-fatbinaryloader.so.418.67 (0x00002aaadded1000) + libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00002aaade11f000) + libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00002aaade32d000) + libresolv.so.2 => /lib64/libresolv.so.2 (0x00002aaade531000) + libsasl2.so.3 => /lib64/libsasl2.so.3 (0x00002aaade74a000) + libselinux.so.1 => /lib64/libselinux.so.1 (0x00002aaade967000) + libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00002aaadeb8e000) + libpcre.so.1 => /lib64/libpcre.so.1 (0x00002aaadedc5000) + libfreebl3.so => /lib64/libfreebl3.so (0x00002aaadf027000) +################################################################################################# + + ********************** License Check ********************** + * Use license from: /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/license.dat + * Available Host id: E4434B0CFAEC + * Available Host id: E4434B0CFAEE + * Available Host id: E4434B0CFB0C + * Available Host id: E4434B0CFB0D + * Available Host id: 80000886FE80 + * Available Host id: 80000086FE80 + * License Host id: E4434B0CFAEC + * License expires: 2021-06-13 + ********************** License OK ************************* +Scratch directory: scr +Random number seed: 1813269098 + +XYZ coordinates coord.xyz +Jobname: output +Molden File Output: scr/output.molden +Using basis set: 6-31gs +dmrgstart not found +Spin multiplicity: 1 +DIIS will use up to 10 vectors. +WF convergence threshold: 3.00e-05 +Using DIIS algorithm to converge WF +Maximum number of SCF iterations: 100 +Incremental fock with rebuild every 8 iterations +Will switch to conventional Fock if diffuse functions are detected +X-matrix tolerance: 1.00e-04 +PRECISION: DYNAMIC +DFT Functional requested: b3lyp +Method: B3LYP + Hartree-Fock exact exchange: 0.20 + Slater exchange functional: 0.80 + Becke 1988 exchange functional: 0.72 + Lee-Yang-Parr correlation functional: 0.81 + VWN(I) correlation functional: 0.19 +Wavefunction: RESTRICTED +DFT grid type: 0 +Using a single DFT grid. +Initial guess generated by maximum overlap + +******************************************** +********** FREQUENCY ANALYSIS ************** +******************************************** + +using 2 out of 2 CUDA devices + Device 0: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 0 + Device 1: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 1 +------------------------------------------------------------------- +Compiled with MAGMA support. MAGMA parameters: + Matrices larger than 5000 square will be treated with MAGMA + (Change by setting the MagmaMinN environment variable) + Magma will use 1 out of 2 GPUs + (Change by setting the MagmaNGPUs environment variable) +------------------------------------------------------------------- + CPU Memory Available: 48172.62 MegaWords + GPU Memory Available: 3804.06 MegaWords + Maximum recommended basis set size: 23500 basis functions + (limited by GPU memory) +------------------------------------------------------------------- +Using d-functions. Configuring GPUs accordingly. +0: CUBLAS initialized, available GPU memory: 26610MB +1: CUBLAS initialized, available GPU memory: 26610MB + +****** QM coordinates ****** +O 1.1969932100 -0.0608050200 0.0943614900 +C -0.0042903600 0.0001433900 -0.0003642300 +H -0.5496313100 0.9668270400 -0.0338577100 +H -0.6430715500 -0.9061654200 -0.0601395500 + +Basis set: 6-31gs +Total atoms: 4 +Total charge: 0 +Total electrons: 16 (8-alpha, 8-beta) +Number electrons modeled by ECPs: 0 +Total orbitals: 34 +Total AO shells: 16 (10 S-shells; 4 P-shells; 2 D-shells; 0 F-shells; 0 G-shells) +Spin multiplicity: 1 +Nuclear repulsion energy (QM atoms): 31.222432895872 a.u. + +********************************************************************* +*** Frequency Analysis by Finite Difference of Analytic Gradients *** +********************************************************************* +Search for computed Hessian in scr/Hessian.bin ... ...Hessian not found. +Search for restart file in scr/Hessian.restart ... ...No restart file found. +Compute Hessian from scratch. +Computing the Hessian via finite differences with a 3 point formula +Using displacements of 0.0050 bohr +Numerical Hessian requires 24 displacements + +*** Reference Geometry *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.11e-15 <<< +THRESPDP set to 1.00e+00 + 1 0.4741844401 -113.8163105450 16.0000168004 -11.3850926334 -113.8163105450 0.02 + 2 0.3527372784 -0.4033552128 16.0003537141 -12.3231998790 -114.2196657578 0.02 + 3 0.1097902923 -0.2656709105 16.0002184707 -11.8015515402 -114.4853366682 0.02 + 4 0.1233349797 -0.0010460026 16.0002747734 -11.9280133559 -114.4863826709 0.02 + 5 0.0033125073 -0.0144304044 16.0002426455 -11.8886813446 -114.5008130753 0.02 + 6 0.0005599534 -0.0000325601 16.0002419901 -11.8865176860 -114.5008456354 0.02 + 7 0.0001416163 -0.0000024041 16.0002419688 -11.8872738226 -114.5008480394 0.02 +THRESPDP set to 4.96e-02 + 8 0.0000494812 +0.0000025048 16.0002415544 -11.8872121659 -114.5008455346 0.02 + 9 0.0000085039 -0.0000000201 16.0002415545 -11.8871881137 -114.5008455547 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008455547 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.177229, 0.110278, -0.171616} (|D| = 2.186764) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb +Writing out molden info +Completed initial gradient at reference geometry + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003210060 0.0009364202 -0.0004819049 + -0.0005582469 -0.0008839443 0.0004627821 + 0.0000564153 -0.0004128919 -0.0000458769 + 0.0001808263 0.0003604173 0.0000649997 +--------------------------------------------------- +Net gradient: 7.408367e-10 1.427219e-09 -1.034533e-11 +Net torque: -2.926717e-04 1.158620e-03 2.359812e-03 + +Total Dipole Moment: {-0.856581, 0.043386, -0.067518} (|D| = 0.860333) a.u. + +Maximum gradient component at reference geometry: 9.36e-04 +Deal with potential Hessian restart +Will write Hessian.restart file +Positioned restart file at start of displacements + +*** Displacement 1 *** + Molecular Geometry (bohr) + O 2.266989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.86e-03 <<< + >>> Purifying P... IDMP = 3.93e-06 <<< + >>> Purifying P... IDMP = 1.87e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0009799420 -114.5008282631 16.0002406042 -11.8859064588 -114.5008282631 0.02 + 2 0.0005826757 -0.0000038134 16.0002390602 -11.8847523408 -114.5008320765 0.02 + 3 0.0008275525 +0.0000000513 16.0002395121 -11.8858970411 -114.5008320252 0.02 + 4 0.0002293171 -0.0000006418 16.0002392217 -11.8854039239 -114.5008326670 0.02 + 5 0.0000146787 -0.0000000510 16.0002392287 -11.8853874776 -114.5008327180 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008327180 a.u. +CENTER OF MASS: {0.597610, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.187993, 0.110552, -0.172113} (|D| = 2.197535) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0049706048 0.0007329157 -0.0001217883 + -0.0047973947 -0.0007106965 0.0001498046 + -0.0001351976 -0.0003080906 -0.0000666472 + -0.0000380121 0.0002858718 0.0000386309 +--------------------------------------------------- +Net gradient: 5.011214e-10 3.340233e-10 6.345424e-11 +Net torque: -2.922884e-04 1.157647e-03 2.394239e-03 + +Total Dipole Moment: {-0.860816, 0.043494, -0.067714} (|D| = 0.864570) a.u. + + +*** Displacement 2 *** + Molecular Geometry (bohr) + O 2.256989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.35e-03 <<< + >>> Purifying P... IDMP = 1.30e-05 <<< + >>> Purifying P... IDMP = 2.01e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0019843592 -114.5008180097 16.0002398639 -11.8879602703 -114.5008180097 0.02 + 2 0.0012001682 -0.0000151930 16.0002430868 -11.8903291963 -114.5008332028 0.02 + 3 0.0016695579 +0.0000001318 16.0002420614 -11.8880022825 -114.5008330710 0.02 + 4 0.0004542011 -0.0000026060 16.0002426868 -11.8889863635 -114.5008356770 0.02 + 5 0.0000295436 -0.0000002375 16.0002426502 -11.8890232107 -114.5008359145 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008359145 a.u. +CENTER OF MASS: {0.594789, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.166723, 0.110017, -0.171060} (|D| = 2.176247) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0044205744 0.0011439988 -0.0008498889 + 0.0037783418 -0.0010613908 0.0007832266 + 0.0002449959 -0.0005170816 -0.0000228261 + 0.0003972371 0.0004344750 0.0000894885 +--------------------------------------------------- +Net gradient: 4.601261e-10 1.406333e-09 6.178701e-11 +Net torque: -2.855085e-04 1.157895e-03 2.323324e-03 + +Total Dipole Moment: {-0.852448, 0.043284, -0.067300} (|D| = 0.856195) a.u. + + +*** Displacement 3 *** + Molecular Geometry (bohr) + O 2.261989 -0.109905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4175 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.26e-03 <<< + >>> Purifying P... IDMP = 6.03e-06 <<< + >>> Purifying P... IDMP = 4.87e-11 <<< + >>> Purifying P... IDMP = 5.55e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0009459825 -114.5008335193 16.0002332487 -11.8877944802 -114.5008335193 0.02 + 2 0.0006040050 -0.0000059073 16.0002318012 -11.8866021373 -114.5008394266 0.02 + 3 0.0009718089 +0.0000002416 16.0002324179 -11.8878816516 -114.5008391850 0.02 + 4 0.0002563444 -0.0000009004 16.0002320367 -11.8872762853 -114.5008400854 0.02 + 5 0.0000149337 -0.0000000572 16.0002320570 -11.8872586890 -114.5008401426 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008401426 a.u. +CENTER OF MASS: {0.596200, -0.028903, 0.046990} ANGS +DIPOLE MOMENT: {-2.176854, 0.104871, -0.171563} (|D| = 2.186121) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001315060 0.0012991363 -0.0004978349 + -0.0003999870 -0.0014239213 0.0004762573 + 0.0002539875 -0.0003401222 -0.0000284604 + 0.0000144958 0.0004649068 0.0000500383 +--------------------------------------------------- +Net gradient: 2.431581e-09 -5.136379e-10 3.195530e-10 +Net torque: -2.844056e-04 1.167033e-03 2.313817e-03 + +Total Dipole Moment: {-0.856434, 0.041259, -0.067497} (|D| = 0.860079) a.u. + + +*** Displacement 4 *** + Molecular Geometry (bohr) + O 2.261989 -0.119905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.88e-03 <<< + >>> Purifying P... IDMP = 5.21e-06 <<< + >>> Purifying P... IDMP = 5.37e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0017268618 -114.5008400622 16.0002517450 -11.8871390739 -114.5008400622 0.02 + 2 0.0002058225 -0.0000092831 16.0002512367 -11.8870559979 -114.5008493453 0.02 + 3 0.0001237217 -0.0000000541 16.0002512430 -11.8871820642 -114.5008493994 0.02 + 4 0.0001247058 -0.0000000394 16.0002512347 -11.8870472939 -114.5008494388 0.02 + 5 0.0000050251 -0.0000000155 16.0002512663 -11.8871022517 -114.5008494543 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008494543 a.u. +CENTER OF MASS: {0.596200, -0.031723, 0.046990} ANGS +DIPOLE MOMENT: {-2.177592, 0.115740, -0.171591} (|D| = 2.187406) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005305228 0.0005710412 -0.0004658911 + -0.0007378241 -0.0003446417 0.0004482877 + -0.0001407604 -0.0004831081 -0.0000606522 + 0.0003480618 0.0002567087 0.0000782557 +--------------------------------------------------- +Net gradient: 6.872588e-11 8.802007e-11 7.504613e-14 +Net torque: -2.926349e-04 1.154136e-03 2.401314e-03 + +Total Dipole Moment: {-0.856724, 0.045535, -0.067509} (|D| = 0.860585) a.u. + + +*** Displacement 5 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.183317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4175 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.33e-04 <<< + >>> Purifying P... IDMP = 1.29e-06 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0008670335 -114.5008420953 16.0002448749 -11.8870643758 -114.5008420953 0.02 + 2 0.0001283198 -0.0000055790 16.0002449799 -11.8870327975 -114.5008476743 0.02 + 3 0.0000670324 -0.0000000919 16.0002450860 -11.8870875838 -114.5008477661 0.02 + 4 0.0000840842 -0.0000000106 16.0002450694 -11.8870135576 -114.5008477767 0.02 + 5 0.0000069947 +0.0000000011 16.0002450716 -11.8870537794 -114.5008477756 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008477756 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.048400} ANGS +DIPOLE MOMENT: {-2.177915, 0.110269, -0.175643} (|D| = 2.187767) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006877834 0.0009198105 -0.0003451731 + -0.0008746699 -0.0008679245 0.0001387179 + 0.0000344684 -0.0004042729 0.0000485756 + 0.0001524167 0.0003523861 0.0001578795 +--------------------------------------------------- +Net gradient: -1.345666e-09 -7.423479e-10 -2.632348e-11 +Net torque: -2.969374e-04 1.131373e-03 2.356598e-03 + +Total Dipole Moment: {-0.856851, 0.043383, -0.069103} (|D| = 0.860727) a.u. + + +*** Displacement 6 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.173317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.56e-04 <<< + >>> Purifying P... IDMP = 1.49e-06 <<< + >>> Purifying P... IDMP = 4.35e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0017125730 -114.5008292508 16.0002378269 -11.8872527308 -114.5008292508 0.02 + 2 0.0002571722 -0.0000131821 16.0002381047 -11.8874214203 -114.5008424329 0.02 + 3 0.0001708757 -0.0000001685 16.0002379327 -11.8871888215 -114.5008426014 0.02 + 4 0.0001721300 -0.0000000438 16.0002380838 -11.8874109441 -114.5008426451 0.02 + 5 0.0000172431 -0.0000000060 16.0002379878 -11.8873324880 -114.5008426512 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008426512 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.045580} ANGS +DIPOLE MOMENT: {-2.176669, 0.110271, -0.167492} (|D| = 2.185886) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0000450344 0.0009528797 -0.0006187000 + -0.0002383199 -0.0008986790 0.0007860423 + 0.0000761408 -0.0004216593 -0.0001377224 + 0.0002072114 0.0003674585 -0.0000296198 +--------------------------------------------------- +Net gradient: -2.186826e-09 -1.651133e-11 1.374991e-10 +Net torque: -2.805854e-04 1.190763e-03 2.364708e-03 + +Total Dipole Moment: {-0.856361, 0.043384, -0.065896} (|D| = 0.859987) a.u. + + +*** Displacement 7 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.003108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.59e-03 <<< + >>> Purifying P... IDMP = 3.36e-06 <<< + >>> Purifying P... IDMP = 1.75e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0011993532 -114.5008249743 16.0002430026 -11.8878246819 -114.5008249743 0.02 + 2 0.0013370359 -0.0000078150 16.0002447768 -11.8888452691 -114.5008327893 0.02 + 3 0.0015891425 +0.0000001794 16.0002440044 -11.8874025612 -114.5008326098 0.02 + 4 0.0001355998 -0.0000022591 16.0002444563 -11.8881111856 -114.5008348689 0.02 + 5 0.0000162694 +0.0000000094 16.0002443717 -11.8881172082 -114.5008348596 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008348596 a.u. +CENTER OF MASS: {0.597257, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.164699, 0.110202, -0.170801} (|D| = 2.174222) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + -0.0039945565 0.0011153935 -0.0007994563 + 0.0047735404 -0.0009937429 0.0008142082 + -0.0004131969 -0.0000682890 -0.0000542636 + -0.0003657882 -0.0000533629 0.0000395119 +--------------------------------------------------- +Net gradient: -1.198268e-09 -1.294532e-09 2.227936e-10 +Net torque: -2.847318e-04 1.154970e-03 2.330135e-03 + +Total Dipole Moment: {-0.851652, 0.043357, -0.067198} (|D| = 0.855398) a.u. + + +*** Displacement 8 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.013108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 3.69e-03 <<< + >>> Purifying P... IDMP = 1.67e-05 <<< + >>> Purifying P... IDMP = 4.00e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0024402057 -114.5008022311 16.0002403722 -11.8869470861 -114.5008022311 0.02 + 2 0.0027420205 -0.0000188999 16.0002365290 -11.8846776996 -114.5008211310 0.02 + 3 0.0026808007 -0.0000021892 16.0002380877 -11.8874407836 -114.5008233202 0.02 + 4 0.0002675797 -0.0000062982 16.0002373163 -11.8862945825 -114.5008296184 0.02 + 5 0.0000389172 -0.0000000928 16.0002373540 -11.8862477814 -114.5008297113 0.02 + 6 0.0000038840 -0.0000000135 16.0002373836 -11.8862964140 -114.5008297248 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008297248 a.u. +CENTER OF MASS: {0.595142, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.189899, 0.110373, -0.172393} (|D| = 2.199445) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0045453220 0.0007613813 -0.0001693058 + -0.0057953425 -0.0007806684 0.0001161325 + 0.0005232395 -0.0007619471 -0.0000353921 + 0.0007267783 0.0007812337 0.0000885652 +--------------------------------------------------- +Net gradient: -2.688219e-09 -5.494063e-10 -1.240798e-10 +Net torque: -2.931072e-04 1.153782e-03 2.386899e-03 + +Total Dipole Moment: {-0.861566, 0.043424, -0.067824} (|D| = 0.865322) a.u. + + +*** Displacement 9 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.005271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.79e-03 <<< + >>> Purifying P... IDMP = 5.25e-06 <<< + >>> Purifying P... IDMP = 6.22e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0011431675 -114.5008317608 16.0002462884 -11.8868548095 -114.5008317608 0.02 + 2 0.0012802642 -0.0000089653 16.0002479688 -11.8878996726 -114.5008407260 0.02 + 3 0.0016928991 +0.0000006887 16.0002472036 -11.8863931371 -114.5008400373 0.02 + 4 0.0001403917 -0.0000025758 16.0002476090 -11.8871573179 -114.5008426131 0.02 + 5 0.0000189693 -0.0000000046 16.0002475609 -11.8871734524 -114.5008426176 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008426176 a.u. +CENTER OF MASS: {0.596200, -0.029255, 0.046990} ANGS +DIPOLE MOMENT: {-2.177494, 0.121344, -0.171514} (|D| = 2.187607) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004804473 0.0003965107 -0.0004690646 + -0.0006548704 0.0020534255 0.0004728717 + 0.0004302606 -0.0016574575 -0.0000248299 + -0.0002558378 -0.0007924781 0.0000210229 +--------------------------------------------------- +Net gradient: -3.491534e-10 5.510971e-10 1.388021e-10 +Net torque: -2.903761e-04 1.152280e-03 2.399277e-03 + +Total Dipole Moment: {-0.856686, 0.047740, -0.067478} (|D| = 0.860664) a.u. + + +*** Displacement 10 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 -0.004729 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 2.53e-03 <<< + >>> Purifying P... IDMP = 1.15e-05 <<< + >>> Purifying P... IDMP = 2.85e-10 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0017195596 -114.5008166126 16.0002352973 -11.8872243685 -114.5008166126 0.02 + 2 0.0002784642 -0.0000171085 16.0002358095 -11.8872844860 -114.5008337211 0.02 + 3 0.0003039263 -0.0000000291 16.0002356594 -11.8871051088 -114.5008337502 0.02 + 4 0.0002126038 -0.0000000471 16.0002358115 -11.8873231956 -114.5008337973 0.02 + 5 0.0000030413 -0.0000000472 16.0002357602 -11.8872294590 -114.5008338445 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008338445 a.u. +CENTER OF MASS: {0.596200, -0.031371, 0.046990} ANGS +DIPOLE MOMENT: {-2.177176, 0.099245, -0.171658} (|D| = 2.186187) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001507263 0.0014745934 -0.0004965075 + -0.0004658951 -0.0038201793 0.0004525964 + -0.0003106995 0.0008198963 -0.0000640902 + 0.0006258666 0.0015256878 0.0001080013 +--------------------------------------------------- +Net gradient: -1.748232e-09 -1.818000e-09 -1.424402e-11 +Net torque: -2.868528e-04 1.167392e-03 2.315352e-03 + +Total Dipole Moment: {-0.856561, 0.039046, -0.067535} (|D| = 0.860105) a.u. + + +*** Displacement 11 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 0.004312 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4175 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.31e-03 <<< + >>> Purifying P... IDMP = 3.04e-06 <<< + >>> Purifying P... IDMP = 1.97e-11 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0009789752 -114.5008331240 16.0002396192 -11.8872461864 -114.5008331240 0.02 + 2 0.0001643947 -0.0000076353 16.0002395912 -11.8872789756 -114.5008407593 0.02 + 3 0.0000997459 -0.0000000731 16.0002395170 -11.8872094981 -114.5008408324 0.02 + 4 0.0001190777 +0.0000000017 16.0002395309 -11.8873084603 -114.5008408307 0.02 + 5 0.0000097467 -0.0000000032 16.0002394995 -11.8872520528 -114.5008408339 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008408339 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.048048} ANGS +DIPOLE MOMENT: {-2.176388, 0.110350, -0.169129} (|D| = 2.185737) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000090441 0.0009505612 -0.0008046969 + -0.0002103290 -0.0008744972 0.0013690753 + 0.0000455512 -0.0003937345 -0.0003362003 + 0.0001557313 0.0003176702 -0.0002281781 +--------------------------------------------------- +Net gradient: -2.417627e-09 -2.250817e-10 7.191155e-11 +Net torque: -2.855035e-04 1.184925e-03 2.364708e-03 + +Total Dipole Moment: {-0.856250, 0.043415, -0.066540} (|D| = 0.859929) a.u. + + +*** Displacement 12 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.005688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4173 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.07e-03 <<< + >>> Purifying P... IDMP = 2.09e-06 <<< + >>> Purifying P... IDMP = 7.77e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0019814339 -114.5008319750 16.0002437324 -11.8871656693 -114.5008319750 0.02 + 2 0.0003354204 -0.0000133145 16.0002434517 -11.8870050505 -114.5008452895 0.02 + 3 0.0004718219 -0.0000001002 16.0002436687 -11.8873428027 -114.5008453897 0.02 + 4 0.0002764608 -0.0000001432 16.0002434211 -11.8870024514 -114.5008455329 0.02 + 5 0.0000090410 -0.0000000975 16.0002435478 -11.8871179292 -114.5008456304 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008456304 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.045932} ANGS +DIPOLE MOMENT: {-2.178119, 0.110199, -0.174022} (|D| = 2.187837) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0006404951 0.0009217381 -0.0001547354 + -0.0009093133 -0.0008931693 -0.0004473626 + 0.0000648908 -0.0004296330 0.0002464576 + 0.0002039287 0.0004010645 0.0003556405 +--------------------------------------------------- +Net gradient: 1.317584e-09 2.408791e-10 5.874379e-12 +Net torque: -2.924056e-04 1.126607e-03 2.355550e-03 + +Total Dipole Moment: {-0.856932, 0.043355, -0.068465} (|D| = 0.860755) a.u. + + +*** Displacement 13 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.033653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4173 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 7.15e-04 <<< + >>> Purifying P... IDMP = 7.67e-07 <<< + >>> Purifying P... IDMP = 8.33e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0010058143 -114.5008399506 16.0002428555 -11.8874923372 -114.5008399506 0.02 + 2 0.0002867205 -0.0000036923 16.0002430129 -11.8876014911 -114.5008436429 0.02 + 3 0.0005887917 +0.0000001916 16.0002430990 -11.8877659258 -114.5008434513 0.02 + 4 0.0001183815 -0.0000003050 16.0002429280 -11.8875179787 -114.5008437564 0.02 + 5 0.0000107392 -0.0000000499 16.0002430312 -11.8876167147 -114.5008438063 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008438063 a.u. +CENTER OF MASS: {0.596288, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.178049, 0.111565, -0.171703} (|D| = 2.187653) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0001175523 0.0011337912 -0.0005064609 + -0.0010136416 -0.0005130281 0.0004564717 + 0.0006626741 -0.0009166176 -0.0000103146 + 0.0002334143 0.0002958542 0.0000603037 +--------------------------------------------------- +Net gradient: -9.934149e-10 -3.185578e-10 -7.610554e-11 +Net torque: -2.913425e-04 1.164664e-03 2.359467e-03 + +Total Dipole Moment: {-0.856904, 0.043893, -0.067553} (|D| = 0.860682) a.u. + + +*** Displacement 14 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.043653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4175 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.58e-03 <<< + >>> Purifying P... IDMP = 3.01e-06 <<< + >>> Purifying P... IDMP = 1.31e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0007137521 -114.5008423618 16.0002400876 -11.8869598395 -114.5008423618 0.02 + 2 0.0008003598 -0.0000012785 16.0002404801 -11.8869015541 -114.5008436404 0.02 + 3 0.0006694444 -0.0000002978 16.0002401240 -11.8865083899 -114.5008439381 0.02 + 4 0.0000773879 -0.0000003671 16.0002402514 -11.8868713816 -114.5008443052 0.02 + 5 0.0000114514 -0.0000000204 16.0002402640 -11.8867726515 -114.5008443257 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008443257 a.u. +CENTER OF MASS: {0.596111, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.176623, 0.108960, -0.171475} (|D| = 2.186084) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005193493 0.0007394520 -0.0004619457 + -0.0000925560 -0.0012482055 0.0004728163 + -0.0005520602 0.0000866847 -0.0000784218 + 0.0001252638 0.0004220697 0.0000675511 +--------------------------------------------------- +Net gradient: -3.062158e-09 9.540919e-10 -1.126341e-10 +Net torque: -2.849494e-04 1.162753e-03 2.362210e-03 + +Total Dipole Moment: {-0.856343, 0.042868, -0.067463} (|D| = 0.860065) a.u. + + +*** Displacement 15 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.832038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.98e-04 <<< + >>> Purifying P... IDMP = 1.07e-06 <<< + >>> Purifying P... IDMP = 1.95e-12 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0003422635 -114.5008439474 16.0002467847 -11.8866489451 -114.5008439474 0.02 + 2 0.0000725383 -0.0000006737 16.0002468805 -11.8864646866 -114.5008446212 0.02 + 3 0.0000389032 -0.0000000300 16.0002469523 -11.8865755055 -114.5008446512 0.02 + 4 0.0000179078 +0.0000000264 16.0002468700 -11.8865132622 -114.5008446248 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008446248 a.u. +CENTER OF MASS: {0.596200, -0.030224, 0.046990} ANGS +DIPOLE MOMENT: {-2.175761, 0.107304, -0.171499} (|D| = 2.185146) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004375956 0.0010073648 -0.0004731875 + -0.0002307998 -0.0021138553 0.0004798120 + -0.0004391803 0.0008448243 -0.0000730766 + 0.0002323855 0.0002616671 0.0000664524 +--------------------------------------------------- +Net gradient: 9.410082e-10 7.415019e-10 2.659464e-10 +Net torque: -2.904655e-04 1.158968e-03 2.353200e-03 + +Total Dipole Moment: {-0.856004, 0.042216, -0.067472} (|D| = 0.859696) a.u. + + +*** Displacement 16 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.822038 -0.063982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4173 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.82e-03 <<< + >>> Purifying P... IDMP = 4.35e-06 <<< + >>> Purifying P... IDMP = 3.20e-11 <<< + >>> Purifying P... IDMP = 2.78e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0007596387 -114.5008366880 16.0002365445 -11.8874178277 -114.5008366880 0.02 + 2 0.0008201553 -0.0000029045 16.0002362065 -11.8878777771 -114.5008395925 0.02 + 3 0.0009172967 -0.0000000293 16.0002365986 -11.8881699182 -114.5008396218 0.02 + 4 0.0001050869 -0.0000007330 16.0002363317 -11.8877303168 -114.5008403548 0.02 + 5 0.0000126369 +0.0000000027 16.0002363092 -11.8878692649 -114.5008403521 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008403521 a.u. +CENTER OF MASS: {0.596200, -0.030402, 0.046990} ANGS +DIPOLE MOMENT: {-2.178723, 0.113272, -0.171657} (|D| = 2.188408) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002010545 0.0008661084 -0.0004920726 + -0.0008906490 0.0003558486 0.0004460147 + 0.0005606832 -0.0016830211 -0.0000158883 + 0.0001289140 0.0004610652 0.0000619464 +--------------------------------------------------- +Net gradient: 2.815821e-09 1.136502e-09 2.985027e-10 +Net torque: -2.878451e-04 1.161396e-03 2.366527e-03 + +Total Dipole Moment: {-0.857169, 0.044564, -0.067535} (|D| = 0.860979) a.u. + + +*** Displacement 17 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.058982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4173 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 9.32e-04 <<< + >>> Purifying P... IDMP = 1.20e-06 <<< + >>> Purifying P... IDMP = 2.99e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0003688982 -114.5008440004 16.0002416466 -11.8874372569 -114.5008440004 0.02 + 2 0.0003918765 -0.0000011916 16.0002418599 -11.8871984635 -114.5008451920 0.02 + 3 0.0005032014 +0.0000000482 16.0002416393 -11.8870593935 -114.5008451439 0.02 + 4 0.0000614995 -0.0000002220 16.0002417623 -11.8872879920 -114.5008453658 0.02 + 5 0.0000085732 -0.0000000168 16.0002417804 -11.8872081442 -114.5008453826 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008453826 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.047079} ANGS +DIPOLE MOMENT: {-2.177349, 0.110323, -0.170745} (|D| = 2.186818) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003067690 0.0009514989 -0.0003884972 + -0.0005750731 -0.0008629884 0.0001705910 + 0.0000901372 -0.0004406456 0.0000591035 + 0.0001781693 0.0003521363 0.0001588026 +--------------------------------------------------- +Net gradient: 2.357834e-09 1.145572e-09 -1.040079e-10 +Net torque: -2.754970e-04 1.164062e-03 2.364847e-03 + +Total Dipole Moment: {-0.856628, 0.043404, -0.067176} (|D| = 0.860354) a.u. + + +*** Displacement 18 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.068982 + H -1.215229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.36e-04 <<< + >>> Purifying P... IDMP = 1.21e-06 <<< + >>> Purifying P... IDMP = 6.66e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0005009858 -114.5008429722 16.0002414981 -11.8871647447 -114.5008429722 0.02 + 2 0.0001090588 -0.0000019148 16.0002414321 -11.8871857846 -114.5008448870 0.02 + 3 0.0001367582 -0.0000000966 16.0002414475 -11.8871117452 -114.5008449836 0.02 + 4 0.0001057721 +0.0000000012 16.0002414682 -11.8872106540 -114.5008449823 0.02 + 5 0.0000077689 -0.0000000214 16.0002414568 -11.8871609829 -114.5008450037 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008450037 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.046901} ANGS +DIPOLE MOMENT: {-2.177141, 0.110214, -0.172353} (|D| = 2.186732) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003440332 0.0009203893 -0.0005761663 + -0.0005485159 -0.0009050391 0.0007546543 + 0.0000211820 -0.0003825762 -0.0001483372 + 0.0001833010 0.0003672265 -0.0000301506 +--------------------------------------------------- +Net gradient: 2.494193e-10 4.552406e-10 2.473858e-10 +Net torque: -3.023797e-04 1.158121e-03 2.355213e-03 + +Total Dipole Moment: {-0.856547, 0.043361, -0.067808} (|D| = 0.860320) a.u. + + +*** Displacement 19 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.210229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4175 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.21e-04 <<< + >>> Purifying P... IDMP = 7.52e-07 <<< + >>> Purifying P... IDMP = 1.20e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0003508277 -114.5008418917 16.0002384199 -11.8875543756 -114.5008418917 0.02 + 2 0.0004580522 -0.0000008567 16.0002382665 -11.8876041035 -114.5008427484 0.02 + 3 0.0004600704 -0.0000000315 16.0002384592 -11.8878434715 -114.5008427800 0.02 + 4 0.0000484698 -0.0000002003 16.0002383460 -11.8876097758 -114.5008429802 0.02 + 5 0.0000083148 -0.0000000046 16.0002383548 -11.8876750113 -114.5008429848 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008429848 a.u. +CENTER OF MASS: {0.596288, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.178292, 0.108798, -0.171728} (|D| = 2.187758) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0000929067 0.0007678189 -0.0005101032 + -0.0010964478 -0.0013242773 0.0004389985 + 0.0001091609 -0.0003638903 -0.0000447439 + 0.0008943826 0.0009203487 0.0001158485 +--------------------------------------------------- +Net gradient: 2.505417e-09 6.574829e-11 -1.185725e-10 +Net torque: -2.779102e-04 1.159830e-03 2.354734e-03 + +Total Dipole Moment: {-0.856999, 0.042804, -0.067563} (|D| = 0.860724) a.u. + + +*** Displacement 20 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.220229 -1.712404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.60e-03 <<< + >>> Purifying P... IDMP = 3.18e-06 <<< + >>> Purifying P... IDMP = 1.54e-11 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0007257465 -114.5008425743 16.0002447369 -11.8869328099 -114.5008425743 0.02 + 2 0.0008877073 -0.0000014175 16.0002451370 -11.8868439075 -114.5008439918 0.02 + 3 0.0007131972 -0.0000003953 16.0002447413 -11.8864224948 -114.5008443870 0.02 + 4 0.0000835332 -0.0000004364 16.0002449103 -11.8868157544 -114.5008448234 0.02 + 5 0.0000119242 -0.0000000246 16.0002449167 -11.8867086522 -114.5008448481 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008448481 a.u. +CENTER OF MASS: {0.596111, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.176328, 0.111806, -0.171422} (|D| = 2.185930) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0005480440 0.0011047677 -0.0004554423 + -0.0000169878 -0.0004524264 0.0004869332 + 0.0000011233 -0.0004590321 -0.0000420926 + -0.0005321822 -0.0001933076 0.0000106016 +--------------------------------------------------- +Net gradient: -2.617950e-09 1.533303e-09 -5.651532e-11 +Net torque: -2.912438e-04 1.161517e-03 2.364909e-03 + +Total Dipole Moment: {-0.856227, 0.043987, -0.067442} (|D| = 0.860004) a.u. + + +*** Displacement 21 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.707404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.36e-03 <<< + >>> Purifying P... IDMP = 2.37e-06 <<< + >>> Purifying P... IDMP = 9.99e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0006777870 -114.5008383426 16.0002402612 -11.8874971038 -114.5008383426 0.02 + 2 0.0008520356 -0.0000014476 16.0002398433 -11.8877479571 -114.5008397902 0.02 + 3 0.0007112341 -0.0000003269 16.0002401691 -11.8880985779 -114.5008401171 0.02 + 4 0.0000827388 -0.0000004357 16.0002399709 -11.8877093544 -114.5008405527 0.02 + 5 0.0000100199 -0.0000000489 16.0002400680 -11.8878182192 -114.5008406016 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008406016 a.u. +CENTER OF MASS: {0.596200, -0.030224, 0.046990} ANGS +DIPOLE MOMENT: {-2.178843, 0.107581, -0.171743} (|D| = 2.188247) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002363335 0.0010397828 -0.0004897889 + -0.0009681320 -0.0020441271 0.0004216557 + -0.0000100695 -0.0005140449 -0.0000516142 + 0.0007418681 0.0015183886 0.0001197474 +--------------------------------------------------- +Net gradient: 2.315371e-10 -6.778068e-10 -5.384682e-11 +Net torque: -2.895121e-04 1.162369e-03 2.369759e-03 + +Total Dipole Moment: {-0.857216, 0.042325, -0.067569} (|D| = 0.860916) a.u. + + +*** Displacement 22 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.717404 -0.113647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4175 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.63e-03 <<< + >>> Purifying P... IDMP = 3.84e-06 <<< + >>> Purifying P... IDMP = 3.02e-11 <<< + >>> Purifying P... IDMP = 4.44e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0007758149 -114.5008416107 16.0002429983 -11.8869834403 -114.5008416107 0.02 + 2 0.0007818469 -0.0000026340 16.0002432883 -11.8865600655 -114.5008442448 0.02 + 3 0.0008852717 +0.0000000014 16.0002429424 -11.8862719635 -114.5008442434 0.02 + 4 0.0000977755 -0.0000007482 16.0002433192 -11.8866921688 -114.5008449915 0.02 + 5 0.0000127711 +0.0000000048 16.0002432409 -11.8865617463 -114.5008449868 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008449868 a.u. +CENTER OF MASS: {0.596200, -0.030402, 0.046990} ANGS +DIPOLE MOMENT: {-2.175665, 0.112985, -0.171416} (|D| = 2.185330) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0004094144 0.0008333170 -0.0004748848 + -0.0001610757 0.0002657494 0.0005032784 + 0.0001219251 -0.0003122620 -0.0000375132 + -0.0003702624 -0.0007868035 0.0000091198 +--------------------------------------------------- +Net gradient: 1.392883e-09 7.998490e-10 1.976739e-10 +Net torque: -2.873068e-04 1.157779e-03 2.351713e-03 + +Total Dipole Moment: {-0.855966, 0.044451, -0.067440} (|D| = 0.859768) a.u. + + +*** Displacement 23 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.108647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 1.02e-03 <<< + >>> Purifying P... IDMP = 1.36e-06 <<< + >>> Purifying P... IDMP = 3.12e-12 <<< + >>> Purifying P... IDMP = 3.33e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0004152543 -114.5008436152 16.0002400762 -11.8870112958 -114.5008436152 0.02 + 2 0.0004194300 -0.0000011957 16.0002398553 -11.8872498478 -114.5008448109 0.02 + 3 0.0005158607 +0.0000000194 16.0002400282 -11.8874006112 -114.5008447915 0.02 + 4 0.0000604116 -0.0000002783 16.0002399843 -11.8871631635 -114.5008450698 0.02 + 5 0.0000085952 +0.0000000327 16.0002398948 -11.8872441503 -114.5008450371 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008450371 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.047079} ANGS +DIPOLE MOMENT: {-2.177513, 0.110124, -0.170757} (|D| = 2.186972) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0002856039 0.0009222049 -0.0003892621 + -0.0005680811 -0.0009245494 0.0001718454 + 0.0000507956 -0.0004111123 0.0000499616 + 0.0002316800 0.0004134583 0.0001674552 +--------------------------------------------------- +Net gradient: -1.597960e-09 1.560272e-09 7.287941e-11 +Net torque: -2.971587e-04 1.160187e-03 2.354965e-03 + +Total Dipole Moment: {-0.856693, 0.043326, -0.067180} (|D| = 0.860414) a.u. + + +*** Displacement 24 *** + Molecular Geometry (bohr) + O 2.261989 -0.114905 0.178317 + C -0.008108 0.000271 -0.000688 + H -1.038653 1.827038 -0.063982 + H -1.215229 -1.712404 -0.118647 + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4175 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 8.27e-04 <<< + >>> Purifying P... IDMP = 1.21e-06 <<< + >>> Purifying P... IDMP = 3.34e-12 <<< + >>> Purifying P... IDMP = 2.22e-16 <<< +THRESPDP set to 4.96e-02 + 1 0.0005020593 -114.5008438334 16.0002431507 -11.8871771678 -114.5008438334 0.02 + 2 0.0001097205 -0.0000019111 16.0002432616 -11.8871461478 -114.5008457444 0.02 + 3 0.0001553459 -0.0000000607 16.0002432164 -11.8871082678 -114.5008458051 0.02 + 4 0.0001057612 -0.0000000366 16.0002433249 -11.8871942396 -114.5008458417 0.02 + 5 0.0000080233 -0.0000000048 16.0002432967 -11.8871384652 -114.5008458465 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008458465 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.046901} ANGS +DIPOLE MOMENT: {-2.177075, 0.110433, -0.172355} (|D| = 2.186677) DEBYE + +Running Mulliken population analysis... + +GPU Memory: 26510 Mb +GPU Memory: 26510 Mb + +Gradient units are Hartree/Bohr +--------------------------------------------------- + dE/dX dE/dY dE/dZ + 0.0003511507 0.0009504324 -0.0005764595 + -0.0005373804 -0.0008390904 0.0007550871 + 0.0000600778 -0.0004144734 -0.0001387417 + 0.0001261504 0.0003031319 -0.0000398856 +--------------------------------------------------- +Net gradient: -1.487532e-09 4.574237e-10 2.394443e-10 +Net torque: -2.793527e-04 1.161667e-03 2.365541e-03 + +Total Dipole Moment: {-0.856521, 0.043447, -0.067809} (|D| = 0.860298) a.u. + + +Finished computing Hessian +Hessian has been written to disk + + *** Hessian Matrix (Hartree/Bohr^2) *** + 1 2 3 4 5 6 + --------- --------- --------- --------- --------- --------- + 1 0.9391 -0.0405 0.0730 -0.8558 0.0340 -0.0632 + 2 -0.0405 0.0728 -0.0033 0.0346 -0.1079 0.0028 + 3 0.0730 -0.0033 0.0274 -0.0633 0.0029 -0.0649 + 4 -0.8558 0.0346 -0.0633 1.0569 -0.0201 0.0699 + 5 0.0340 -0.1079 0.0029 -0.0201 0.5874 0.0019 + 6 -0.0632 0.0028 -0.0649 0.0699 0.0019 0.1816 + 7 -0.0391 0.0395 -0.0043 -0.0929 0.0738 -0.0018 + 8 0.0223 0.0142 0.0018 0.0677 -0.2474 0.0035 + 9 -0.0041 0.0032 0.0187 -0.0023 0.0041 -0.0583 + 10 -0.0445 -0.0335 -0.0055 -0.1086 -0.0877 -0.0048 + 11 -0.0161 0.0207 -0.0015 -0.0821 -0.2314 -0.0083 + 12 -0.0058 -0.0028 0.0187 -0.0040 -0.0086 -0.0584 + + 7 8 9 10 11 12 + --------- --------- --------- --------- --------- --------- + 1 -0.0391 0.0223 -0.0041 -0.0445 -0.0161 -0.0058 + 2 0.0395 0.0142 0.0032 -0.0335 0.0207 -0.0028 + 3 -0.0043 0.0018 0.0187 -0.0055 -0.0015 0.0187 + 4 -0.0929 0.0677 -0.0023 -0.1086 -0.0821 -0.0040 + 5 0.0738 -0.2474 0.0041 -0.0877 -0.2314 -0.0086 + 6 -0.0018 0.0035 -0.0583 -0.0048 -0.0083 -0.0584 + 7 0.1215 -0.1002 0.0069 0.0108 -0.0129 -0.0008 + 8 -0.1002 0.2528 -0.0058 0.0099 -0.0201 0.0004 + 9 0.0069 -0.0058 0.0207 -0.0004 -0.0015 0.0189 + 10 0.0108 0.0099 -0.0004 0.1427 0.1113 0.0105 + 11 -0.0129 -0.0201 -0.0015 0.1113 0.2305 0.0110 + 12 -0.0008 0.0004 0.0189 0.0105 0.0110 0.0207 + + +Dipole moment derivatives: + + Atom dMuX/dX dMuX/dY dMuX/dZ (a.u.) +------ ----------------- ----------------- ----------------- + 1 -0.8368384579 0.0290567737 -0.0490517743 + 2 0.9914132941 -0.0125129467 0.0681170123 + 3 -0.0561177809 0.1165350567 -0.0081680006 + 4 -0.0772751071 -0.1250218638 -0.0172158596 + + Atom dMuY/dX dMuY/dY dMuY/dZ (a.u.) +------ ----------------- ----------------- ----------------- + 1 0.0210353532 -0.4276107360 -0.0000861501 + 2 -0.0067236894 0.8694459689 0.0059719980 + 3 0.1024909002 -0.2348219970 0.0042846768 + 4 -0.1183312526 -0.2125791992 -0.0121632868 + + Atom dMuZ/dX dMuZ/dY dMuZ/dZ (a.u.) +------ ----------------- ----------------- ----------------- + 1 -0.0414381086 0.0011319517 -0.3207007321 + 2 0.0626662719 0.0056700538 0.1925179236 + 3 -0.0089869682 0.0062379590 0.0632725258 + 4 -0.0120566599 -0.0128883111 0.0628881787 + +*** Vibrational Frequency Analysis *** + +Vibrational Frequencies Before Projection of Rotation/Translation + 1 110.70108002590767i + 2 4.75406426631097i + 3 1.48067792364396i + 4 0.90018090994053i + 5 89.74490481916835 + 6 173.53254511892533 + 7 1198.64847216954263 + 8 1276.21179328911398 + 9 1563.63798488086854 + 10 1893.25406135098524 + 11 2916.39310172530213 + 12 2965.86868422232919 + +Remove Rotational and Translational Modes + +Center of Mass at: 1.126653715300 -0.057283507995 0.088798475402 + +Translational-Rotational degrees of freedom: 6 +Point Group Symmetry: C2v +Rotational symmetry number: 3 +Coordinates of molecule in Eckart frame: +O -1.1403159451 -0.0000285859 0.0000041922 +C 1.1397384143 -0.0000092661 -0.0000169252 +H 2.2630150663 1.7723781091 0.0000674857 +H 2.2639564475 -1.7718140999 0.0000675071 +Vibrational Frequencies/Thermochemical Analysis After Removing Rotation and Translation +Temperature (Kelvin): 300.00 +Mode Eigenvalue(AU) Frequency(cm-1) Intensity(km/mol) Vib.Temp(K) ZPE(AU) Vib.Energy(AU) -T*S(AU) + 1 0.2331755330 1198.6352080688 1.3259362554 1724.5046104761 0.0027306920 0.0000174668 -0.0000205005 + 2 0.2482643632 1276.1991058236 12.2124856548 1836.0976109021 0.0029073956 0.0000128076 -0.0000148979 + 3 0.3041790321 1563.6275932117 5.3143434351 2249.6277227712 0.0035622059 0.0000039475 -0.0000044738 + 4 0.3683007086 1893.2440764611 96.1337286438 2723.8546946023 0.0043131275 0.0000009833 -0.0000010916 + 5 0.5673379163 2916.3917533427 60.0402362709 4195.8812745849 0.0066440295 0.0000000112 -0.0000000120 + 6 0.5769628150 2965.8683955874 167.7267339991 4267.0644811914 0.0067567456 0.0000000090 -0.0000000096 + +Vibrational zero-point energy (ZPE) = 70663.209145369197358377 J/mol = 0.02691420 AU + +Thermal vibrational energy (ZPE + ) = 0.026949421304918269 (AU) +Thermal vibrational free energy (ZPE + - TS) = 0.026908435930144071 (AU) +E Vibrational Total: 92.484072116925119644 J/mol +S Vibrational Total: 0.358690275277240567 J/mol/K +Total processing time: 3.33 sec + + Job finished: Sun Oct 20 14:09:18 2019 + diff --git a/arkane/data/terachem/formaldehyde_output.geometry b/arkane/data/terachem/formaldehyde_output.geometry new file mode 100644 index 0000000000..8fa9ef19f4 --- /dev/null +++ b/arkane/data/terachem/formaldehyde_output.geometry @@ -0,0 +1,12 @@ + + + *** Molecular Geometry (ANGS) *** +coordinates + +Type X Y Z Mass + C -0.0122241000 0.0001804100 -0.0016211600 12.0000000000 + O 1.2016482000 -0.0177341700 0.1593624100 15.9949146400 + H -0.5971644000 0.9327281700 0.0424401000 1.0078250370 + H -0.5922597000 -0.9151744000 -0.2001813500 1.0078250370 + + diff --git a/arkane/data/terachem/formaldehyde_sp_terachem_output.out b/arkane/data/terachem/formaldehyde_sp_terachem_output.out new file mode 100644 index 0000000000..869a09f95a --- /dev/null +++ b/arkane/data/terachem/formaldehyde_sp_terachem_output.out @@ -0,0 +1,200 @@ +Startfile from command line: input.in + + + *********************************************************** + * TeraChem v1.9-2018.07-dev * + * Hg Version: 83b657a651d5 * + * Development Version * + * Compiled without textures * + * Chemistry at the Speed of Graphics! * + *********************************************************** + * This program may only be used in connection with * + * a valid license from PetaChem, LLC. Use of this program * + * or results thereof indicates acceptance of all terms * + * and conditions stated in the license and that a valid * + * license agreement between the user and PetaChem, LLC * + * exists. PetaChem, LLC does not warrant the correctness * + * of results or their suitability for any purpose. * + * Please email bugs, suggestions, and comments to * + * help@petachem.com * + * * + *********************************************************** + + + *********************************************************** + * Compiled by toddmtz Tue Sep 18 21:35:53 PDT 2018 * + * Supported architectures: sm_30 sm_50 sm_61 sm_70 * + * Cuda compilation tools, release 9.2, V9.2.148 * + *********************************************************** + + + Job started Sun Oct 20 14:09:10 2019 + On g001 (available memory: 371864 MB) + +######################################### RUNTIME INFO ########################################## +terachem input.in + +NVRM version: NVIDIA UNIX x86_64 Kernel Module 418.67 Sat Apr 6 03:07:24 CDT 2019 +GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-28) (GCC) + + linux-vdso.so.1 => (0x00002aaaaaacd000) + libcurl.so.4 => /lib64/libcurl.so.4 (0x00002aaaaaccf000) + 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+ libssl3.so => /lib64/libssl3.so (0x00002aaadbccb000) + libsmime3.so => /lib64/libsmime3.so (0x00002aaadbf19000) + libnss3.so => /lib64/libnss3.so (0x00002aaadc140000) + libnssutil3.so => /lib64/libnssutil3.so (0x00002aaadc46d000) + libplds4.so => /lib64/libplds4.so (0x00002aaadc69c000) + libplc4.so => /lib64/libplc4.so (0x00002aaadc8a0000) + libnspr4.so => /lib64/libnspr4.so (0x00002aaadcaa5000) + libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00002aaadcce3000) + libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00002aaadcf30000) + libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00002aaadd218000) + libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00002aaadd44b000) + liblber-2.4.so.2 => /lib64/liblber-2.4.so.2 (0x00002aaadd64f000) + libldap-2.4.so.2 => /lib64/libldap-2.4.so.2 (0x00002aaadd85e000) + libz.so.1 => /lib64/libz.so.1 (0x00002aaaddab3000) + librt.so.1 => /lib64/librt.so.1 (0x00002aaaddcc9000) + libnvidia-fatbinaryloader.so.418.67 => /cm/local/apps/cuda/libs/current/lib64/libnvidia-fatbinaryloader.so.418.67 (0x00002aaadded1000) + libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00002aaade11f000) + libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00002aaade32d000) + libresolv.so.2 => /lib64/libresolv.so.2 (0x00002aaade531000) + libsasl2.so.3 => /lib64/libsasl2.so.3 (0x00002aaade74a000) + libselinux.so.1 => /lib64/libselinux.so.1 (0x00002aaade967000) + libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00002aaadeb8e000) + libpcre.so.1 => /lib64/libpcre.so.1 (0x00002aaadedc5000) + libfreebl3.so => /lib64/libfreebl3.so (0x00002aaadf027000) +################################################################################################# + + ********************** License Check ********************** + * Use license from: /gpfs/apps/medsci/stacks/noOS/software/terachem/1.94V/TeraChem/license.dat + * Available Host id: E4434B0CFAEC + * Available Host id: E4434B0CFAEE + * Available Host id: E4434B0CFB0C + * Available Host id: E4434B0CFB0D + * Available Host id: 80000886FE80 + * Available Host id: 80000086FE80 + * License Host id: E4434B0CFAEC + * License expires: 2021-06-13 + ********************** License OK ************************* +Scratch directory: scr +Random number seed: 1228584714 + +XYZ coordinates coord.xyz +Jobname: output +Molden File Output: scr/output.molden +Using basis set: 6-31gs +dmrgstart not found +Spin multiplicity: 1 +DIIS will use up to 10 vectors. +WF convergence threshold: 3.00e-05 +Using DIIS algorithm to converge WF +Maximum number of SCF iterations: 100 +Incremental fock with rebuild every 8 iterations +Will switch to conventional Fock if diffuse functions are detected +X-matrix tolerance: 1.00e-04 +PRECISION: DYNAMIC +DFT Functional requested: b3lyp +Method: B3LYP + Hartree-Fock exact exchange: 0.20 + Slater exchange functional: 0.80 + Becke 1988 exchange functional: 0.72 + Lee-Yang-Parr correlation functional: 0.81 + VWN(I) correlation functional: 0.19 +Wavefunction: RESTRICTED +DFT grid type: 0 +Using a single DFT grid. +Initial guess generated by maximum overlap + +******************************************** +***** SINGLE POINT ENERGY CALCULATIONS ***** +******************************************** + +using 2 out of 2 CUDA devices + Device 0: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 0 + Device 1: Tesla V100-SXM2-32GB, 32480MB, CC 7.0 -- CPU THREAD 1 +------------------------------------------------------------------- +Compiled with MAGMA support. MAGMA parameters: + Matrices larger than 5000 square will be treated with MAGMA + (Change by setting the MagmaMinN environment variable) + Magma will use 1 out of 2 GPUs + (Change by setting the MagmaNGPUs environment variable) +------------------------------------------------------------------- + CPU Memory Available: 48172.62 MegaWords + GPU Memory Available: 3804.06 MegaWords + Maximum recommended basis set size: 23500 basis functions + (limited by GPU memory) +------------------------------------------------------------------- +Using d-functions. Configuring GPUs accordingly. +0: CUBLAS initialized, available GPU memory: 26610MB +1: CUBLAS initialized, available GPU memory: 26610MB + +****** QM coordinates ****** +O 1.1969932100 -0.0608050200 0.0943614900 +C -0.0042903600 0.0001433900 -0.0003642300 +H -0.5496313100 0.9668270400 -0.0338577100 +H -0.6430715500 -0.9061654200 -0.0601395500 + +Basis set: 6-31gs +Total atoms: 4 +Total charge: 0 +Total electrons: 16 (8-alpha, 8-beta) +Number electrons modeled by ECPs: 0 +Total orbitals: 34 +Total AO shells: 16 (10 S-shells; 4 P-shells; 2 D-shells; 0 F-shells; 0 G-shells) +Spin multiplicity: 1 +Nuclear repulsion energy (QM atoms): 31.222432895872 a.u. + +Setting up the DFT grid... +time to set the grid = 0.00 s +DFT grid points: 4174 (1043 points/atom) + + *** Start SCF Iterations *** + + Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) +---------------------------------------------------------------------------------------------------------- + >>> Purifying P... IDMP = 4.11e-15 <<< +THRESPDP set to 1.00e+00 + 1 0.4741844401 -113.8163105450 16.0000168004 -11.3850926334 -113.8163105450 0.02 + 2 0.3527372784 -0.4033552128 16.0003537141 -12.3231998790 -114.2196657578 0.02 + 3 0.1097902923 -0.2656709105 16.0002184707 -11.8015515402 -114.4853366682 0.02 + 4 0.1233349797 -0.0010460026 16.0002747734 -11.9280133559 -114.4863826709 0.02 + 5 0.0033125073 -0.0144304044 16.0002426455 -11.8886813446 -114.5008130753 0.02 + 6 0.0005599534 -0.0000325601 16.0002419901 -11.8865176860 -114.5008456354 0.02 + 7 0.0001416163 -0.0000024041 16.0002419688 -11.8872738226 -114.5008480394 0.02 +THRESPDP set to 4.96e-02 + 8 0.0000494812 +0.0000025048 16.0002415544 -11.8872121659 -114.5008455346 0.02 + 9 0.0000085039 -0.0000000201 16.0002415545 -11.8871881138 -114.5008455547 0.02 +---------------------------------------------------------------------------------------------------------- +FINAL ENERGY: -114.5008455547 a.u. +CENTER OF MASS: {0.596200, -0.030313, 0.046990} ANGS +DIPOLE MOMENT: {-2.177229, 0.110278, -0.171616} (|D| = 2.186764) DEBYE +Writing out molden info + +Running Mulliken population analysis... + +Total processing time: 0.18 sec + + Job finished: Sun Oct 20 14:09:15 2019 + diff --git a/arkane/data/terachem/formaldehyde_sp_terachem_results.dat b/arkane/data/terachem/formaldehyde_sp_terachem_results.dat new file mode 100644 index 0000000000..7b3b295703 --- /dev/null +++ b/arkane/data/terachem/formaldehyde_sp_terachem_results.dat @@ -0,0 +1,8 @@ +Ground state energy (a.u.): + -114.5008455547 +Center of Mass (Angs): + CMx CMy CMz + 0.5961995139 -0.0303131292 0.0469901330 +Ground state dipole moment (Debye): + Dx Dy Dz + -2.1772288091 0.1102778724 -0.1716157134 diff --git a/arkane/encorr/corr.py b/arkane/encorr/corr.py index a0cc3efbc7..4fd2b8d442 100644 --- a/arkane/encorr/corr.py +++ b/arkane/encorr/corr.py @@ -41,6 +41,8 @@ import arkane.encorr.pbac as pbac from arkane.exceptions import AtomEnergyCorrectionError, BondAdditivityCorrectionError +################################################################################ + def get_energy_correction(model_chemistry, atoms, bonds, coords, nums, multiplicity=1, atom_energies=None, apply_atom_corrections=True, diff --git a/arkane/explorerTest.py b/arkane/explorerTest.py index 2fd508a787..9474ecef55 100644 --- a/arkane/explorerTest.py +++ b/arkane/explorerTest.py @@ -94,8 +94,8 @@ def test_job_rxns(self): for rxn in self.explorer_job.job_rxns: self.assertIn(rxn, self.explorer_job.networks[0].path_reactions) - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/input.py b/arkane/input.py index 8990dbd5b8..aa5a37a599 100644 --- a/arkane/input.py +++ b/arkane/input.py @@ -68,6 +68,8 @@ from arkane.statmech import StatMechJob, assign_frequency_scale_factor from arkane.thermo import ThermoJob +################################################################################ + species_dict, transition_state_dict, reaction_dict, network_dict = dict(), dict(), dict(), dict() job_list = list() diff --git a/arkane/inputTest.py b/arkane/inputTest.py index f3f8b79fa3..45ca3da453 100644 --- a/arkane/inputTest.py +++ b/arkane/inputTest.py @@ -255,8 +255,8 @@ def test_process_model_chemistry(self): with self.assertRaises(InputError): process_model_chemistry('CCSD(T)-F12a/aug-cc-pVTZ//CCSD(T)-F12a/aug-cc-pVTZ//B3LYP/6-311++G(3df,3pd)') - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/kineticsTest.py b/arkane/kineticsTest.py index 56d1490dcf..0b8fcdaa82 100644 --- a/arkane/kineticsTest.py +++ b/arkane/kineticsTest.py @@ -92,8 +92,8 @@ def test_get_tlist_for_kineticsjob(self): 'Obtained values of {0} and {1}'.format(inverse_tlist[1] - inverse_tlist[0], inverse_tlist[-1] - inverse_tlist[-2])) - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/gaussian.py b/arkane/logs/gaussian.py similarity index 99% rename from arkane/gaussian.py rename to arkane/logs/gaussian.py index 0a2a24f21b..a9606ecb7e 100644 --- a/arkane/gaussian.py +++ b/arkane/logs/gaussian.py @@ -43,7 +43,7 @@ from arkane.common import check_conformer_energy, get_element_mass from arkane.exceptions import LogError -from arkane.log import Log +from arkane.logs.log import Log ################################################################################ diff --git a/arkane/gaussianTest.py b/arkane/logs/gaussianTest.py similarity index 93% rename from arkane/gaussianTest.py rename to arkane/logs/gaussianTest.py index be25cd6bb2..34fb5d43c1 100644 --- a/arkane/gaussianTest.py +++ b/arkane/logs/gaussianTest.py @@ -28,7 +28,7 @@ ############################################################################### """ -This module contains unit tests of the :mod:`arkane.gaussian` module. +This module contains unit tests of the :mod:`arkane.logs.gaussian` module. """ import os @@ -40,7 +40,7 @@ from external.wip import work_in_progress from rmgpy.statmech import IdealGasTranslation, LinearRotor, NonlinearRotor, HarmonicOscillator, HinderedRotor -from arkane.gaussian import GaussianLog +from arkane.logs.gaussian import GaussianLog from arkane.statmech import determine_qm_software from arkane.exceptions import LogError @@ -48,11 +48,16 @@ ################################################################################ -class GaussianTest(unittest.TestCase): +class GaussianLogTest(unittest.TestCase): """ - Contains unit tests for the chempy.io.gaussian module, used for reading - and writing Gaussian files. + Contains unit tests for the gaussian module, used for parsing Gaussian log files. """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.data_path = os.path.join(os.path.dirname(os.path.dirname(__file__)), 'data', 'gaussian') @work_in_progress def test_load_ethylene_from_gaussian_log_cbsqb3(self): @@ -61,7 +66,7 @@ def test_load_ethylene_from_gaussian_log_cbsqb3(self): molecular degrees of freedom can be properly read. """ - log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene.log')) + log = GaussianLog(os.path.join(self.data_path, 'ethylene.log')) conformer, unscaled_frequencies = log.load_conformer() e0 = log.load_energy() @@ -109,7 +114,7 @@ def test_load_oxygen_from_gaussian_log(self): molecular degrees of freedom can be properly read. """ - log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'oxygen.log')) + log = GaussianLog(os.path.join(self.data_path, 'oxygen.log')) conformer, unscaled_frequencies = log.load_conformer() e0 = log.load_energy() @@ -137,7 +142,7 @@ def test_load_ethylene_from_gaussian_log_g3(self): molecular degrees of freedom can be properly read. """ - log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene_G3.log')) + log = GaussianLog(os.path.join(self.data_path, 'ethylene_G3.log')) conformer, unscaled_frequencies = log.load_conformer() e0 = log.load_energy() @@ -165,7 +170,7 @@ def test_load_symmetry_and_optics(self): molecular degrees of freedom can be properly read. """ - log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'oxygen.log')) + log = GaussianLog(os.path.join(self.data_path, 'oxygen.log')) optical, symmetry, _ = log.get_symmetry_properties() self.assertEqual(optical, 1) self.assertEqual(symmetry, 2) @@ -210,7 +215,6 @@ def test_gaussian_log_error_termination(self): log.load_conformer() self.assertTrue(f'The Gaussian job in {file_path} did not converge.' in str(log_error.exception)) - def test_load_scan_with_freq(self): """ Ensures that the length of enegies with hr scans and freq calc is correct @@ -223,5 +227,6 @@ def test_load_scan_with_freq(self): ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/log.py b/arkane/logs/log.py similarity index 100% rename from arkane/log.py rename to arkane/logs/log.py diff --git a/arkane/molpro.py b/arkane/logs/molpro.py similarity index 99% rename from arkane/molpro.py rename to arkane/logs/molpro.py index fd4d70cec8..45b49f03f9 100644 --- a/arkane/molpro.py +++ b/arkane/logs/molpro.py @@ -42,7 +42,7 @@ from arkane.common import get_element_mass from arkane.exceptions import LogError -from arkane.log import Log +from arkane.logs.log import Log ################################################################################ diff --git a/arkane/molproTest.py b/arkane/logs/molproTest.py similarity index 83% rename from arkane/molproTest.py rename to arkane/logs/molproTest.py index 7566297ef9..786341f9b3 100644 --- a/arkane/molproTest.py +++ b/arkane/logs/molproTest.py @@ -28,7 +28,7 @@ ############################################################################### """ -This module contains unit tests of the :mod:`arkane.molpro` module. +This module contains unit tests of the :mod:`arkane.logs.molpro` module. """ import unittest @@ -39,17 +39,21 @@ import rmgpy.constants as constants from rmgpy.statmech import IdealGasTranslation, NonlinearRotor, HarmonicOscillator, HinderedRotor -from arkane.molpro import MolproLog - +from arkane.logs.molpro import MolproLog ################################################################################ -class MolproTest(unittest.TestCase): +class MolproLogTest(unittest.TestCase): """ - Contains unit tests for the chempy.io.gaussian module, used for reading - and writing Molpro files. + Contains unit tests for the molpro module, used for parsing Molpro log files. """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.data_path = os.path.join(os.path.dirname(os.path.dirname(__file__)), 'data', 'molpro') def test_load_dz_from_molpro_log_f12(self): """ @@ -57,7 +61,7 @@ def test_load_dz_from_molpro_log_f12(self): energy can be properly read. """ - log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene_f12_dz.out')) + log = MolproLog(os.path.join(self.data_path, 'ethylene_f12_dz.out')) e0 = log.load_energy() self.assertAlmostEqual(e0 / constants.Na / constants.E_h, -78.474353559604, 5) @@ -68,7 +72,7 @@ def test_load_qz_from_molpro_log_f12(self): energy can be properly read. """ - log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene_f12_qz.out')) + log = MolproLog(os.path.join(self.data_path, 'ethylene_f12_qz.out')) e0 = log.load_energy() self.assertAlmostEqual(e0 / constants.Na / constants.E_h, -78.472682755635, 5) @@ -79,7 +83,7 @@ def test_load_rad_from_molpro_log_f12(self): energy can be properly read. """ - log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'OH_f12.out')) + log = MolproLog(os.path.join(self.data_path, 'OH_f12.out')) e0 = log.load_energy() self.assertAlmostEqual(e0 / constants.Na / constants.E_h, -75.663696424380, 5) @@ -90,7 +94,7 @@ def test_load_hosi_from_molpro_log(self): molecular degrees of freedom can be properly read. """ - log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'HOSI_ccsd_t1.out')) + log = MolproLog(os.path.join(self.data_path, 'HOSI_ccsd_t1.out')) conformer, unscaled_frequencies = log.load_conformer(spin_multiplicity=1) e0 = log.load_energy() @@ -116,7 +120,7 @@ def test_load_non_f12_e0(self): """ Load E0 for CCSD(T) (without F12) from a molpro output file """ - molpro_log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'TS_CCSD(T)_no_F12_sp_molpro.out')) + molpro_log = MolproLog(os.path.join(self.data_path, 'TS_CCSD(T)_no_F12_sp_molpro.out')) e0 = molpro_log.load_energy() self.assertAlmostEqual(e0, -301585968.58196217, places=7) @@ -124,8 +128,8 @@ def test_load_mrci_e0(self): """ Load the MRCI and MRCI+Davidson energies from a molpro output file """ - mrci_log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'molpro_mrci.out')) - mrciq_log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'molpro_mrci+q.out')) + mrci_log = MolproLog(os.path.join(self.data_path, 'molpro_mrci.out')) + mrciq_log = MolproLog(os.path.join(self.data_path, 'molpro_mrci+q.out')) mrci_e0 = mrci_log.load_energy() mrciq_e0 = mrciq_log.load_energy() self.assertAlmostEqual(mrci_e0, -293217091.0381712, places=7) @@ -135,7 +139,7 @@ def test_load_negative_frequency(self): """ Load an imaginary frequency from a molpro output file """ - freq_log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'molpro_TS.out')) + freq_log = MolproLog(os.path.join(self.data_path, 'molpro_TS.out')) imaginary_freq = freq_log.load_negative_frequency() self.assertEqual(imaginary_freq, -1997.98) @@ -143,7 +147,7 @@ def test_get_d1_diagnostic(self): """ Ensure molpro can retrieve the T1 diagnostic from CCSD calculations """ - log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene_f12_dz.out')) + log = MolproLog(os.path.join(self.data_path, 'ethylene_f12_dz.out')) d1_diagnostic = log.get_D1_diagnostic() self.assertAlmostEqual(d1_diagnostic, 0.03369031) @@ -151,12 +155,12 @@ def test_get_t1_diagnostic(self): """ Ensure molpro can retrieve the T1 diagnostic from CCSD calculations """ - log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene_f12_dz.out')) + log = MolproLog(os.path.join(self.data_path, 'ethylene_f12_dz.out')) t1_diagnostic = log.get_T1_diagnostic() self.assertAlmostEqual(t1_diagnostic, 0.01152184) - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/orca.py b/arkane/logs/orca.py similarity index 99% rename from arkane/orca.py rename to arkane/logs/orca.py index 19024ffc8e..d901b6476c 100644 --- a/arkane/orca.py +++ b/arkane/logs/orca.py @@ -38,10 +38,9 @@ import rmgpy.constants as constants from arkane.common import get_element_mass -from arkane.log import Log +from arkane.logs.log import Log from arkane.exceptions import LogError - ################################################################################ diff --git a/arkane/orcaTest.py b/arkane/logs/orcaTest.py similarity index 96% rename from arkane/orcaTest.py rename to arkane/logs/orcaTest.py index 08d9fadcbd..7fb6a233bb 100644 --- a/arkane/orcaTest.py +++ b/arkane/logs/orcaTest.py @@ -29,21 +29,20 @@ ############################################################################### """ -This module contains unit tests of the :mod:`arkane.orca` module. +This module contains unit tests of the :mod:`arkane.logs.orca` module. """ import os import unittest -from arkane.orca import OrcaLog +from arkane.logs.orca import OrcaLog ################################################################################ class OrcaTest(unittest.TestCase): """ - Contains unit tests for the chempy.io.orca module, used for reading - and writing Orca files. + Contains unit tests for the orca module, used for parsing Orca log files. """ def test_number_of_atoms_from_orca_log(self): @@ -106,8 +105,8 @@ def test_T1_diagnostic_from_orca_log(self): log = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_dlpno_test.log')) self.assertAlmostEqual(log.get_T1_diagnostic(), 0.009872238, delta=1e-3) - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/qchem.py b/arkane/logs/qchem.py similarity index 99% rename from arkane/qchem.py rename to arkane/logs/qchem.py index ba5174a71f..7b3c3a507f 100644 --- a/arkane/qchem.py +++ b/arkane/logs/qchem.py @@ -42,8 +42,8 @@ from rmgpy.statmech import IdealGasTranslation, NonlinearRotor, LinearRotor, HarmonicOscillator, Conformer from arkane.common import check_conformer_energy, get_element_mass -from arkane.log import Log from arkane.exceptions import LogError +from arkane.logs.log import Log ################################################################################ @@ -123,7 +123,7 @@ def load_geometry(self): atom, coord, number, mass = [], [], [], [] with open(self.path) as f: - log = f.read().splitlines() + log = f.readlines() # First check that the QChem job file (not necessarily a geometry optimization) # has successfully completed, if not an error is thrown diff --git a/arkane/qchemTest.py b/arkane/logs/qchemTest.py similarity index 82% rename from arkane/qchemTest.py rename to arkane/logs/qchemTest.py index d15341abd0..76b051d72f 100644 --- a/arkane/qchemTest.py +++ b/arkane/logs/qchemTest.py @@ -28,7 +28,7 @@ ############################################################################### """ -This module contains unit tests of the :mod:`arkane.qchem` module. +This module contains unit tests of the :mod:`arkane.logs.qchem` module. """ import os @@ -36,25 +36,30 @@ from rmgpy.statmech import IdealGasTranslation, LinearRotor, NonlinearRotor, HarmonicOscillator, HinderedRotor -from arkane.qchem import QChemLog +from arkane.logs.qchem import QChemLog ################################################################################ -class QChemTest(unittest.TestCase): +class QChemLogTest(unittest.TestCase): """ - Contains unit tests for the chempy.io.qchem module, used for reading - and writing QChem files. + Contains unit tests for the qchem module, used for parsing QChem log files. """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.data_path = os.path.join(os.path.dirname(os.path.dirname(__file__)), 'data', 'qchem') def test_number_of_atoms_from_qchem_log(self): """ Uses a QChem log files to test that number of atoms can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) + log = QChemLog(os.path.join(self.data_path, 'npropyl.out')) self.assertEqual(log.get_number_of_atoms(), 10) - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + log = QChemLog(os.path.join(self.data_path, 'co.out')) self.assertEqual(log.get_number_of_atoms(), 2) def test_energy_from_qchem_log(self): @@ -62,11 +67,11 @@ def test_energy_from_qchem_log(self): Uses a QChem log files to test that molecular energies can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) + log = QChemLog(os.path.join(self.data_path, 'npropyl.out')) self.assertAlmostEqual(log.load_energy(), -310896203.5432524, delta=1e-5) - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + log = QChemLog(os.path.join(self.data_path, 'co.out')) self.assertAlmostEqual(log.load_energy(), -297402545.0217114, delta=1e-5) - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'CH4_sp_qchem.out')) + log = QChemLog(os.path.join(self.data_path, 'CH4_sp.out')) self.assertAlmostEqual(log.load_energy(), -106356735.53661588, delta=1e-5) def test_load_vibrations_from_qchem_log(self): @@ -74,11 +79,11 @@ def test_load_vibrations_from_qchem_log(self): Uses a QChem log files to test that molecular energies can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) + log = QChemLog(os.path.join(self.data_path, 'npropyl.out')) conformer, unscaled_frequencies = log.load_conformer() self.assertEqual(len(conformer.modes[2]._frequencies.value), 24) self.assertEqual(conformer.modes[2]._frequencies.value[5], 881.79) - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + log = QChemLog(os.path.join(self.data_path, 'co.out')) conformer, unscaled_frequencies = log.load_conformer() self.assertEqual(len(conformer.modes[2]._frequencies.value), 1) self.assertEqual(conformer.modes[2]._frequencies.value, 2253.16) @@ -88,7 +93,7 @@ def test_load_npropyl_modes_from_qchem_log(self): Uses a QChem log file for npropyl to test that its molecular modes can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) + log = QChemLog(os.path.join(self.data_path, 'npropyl.out')) conformer, unscaled_frequencies = log.load_conformer() self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)]) == 1) @@ -101,10 +106,10 @@ def test_spin_multiplicity_from_qchem_log(self): Uses a QChem log file for npropyl to test that its molecular degrees of freedom can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) + log = QChemLog(os.path.join(self.data_path, 'npropyl.out')) conformer, unscaled_frequencies = log.load_conformer() self.assertEqual(conformer.spin_multiplicity, 2) - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + log = QChemLog(os.path.join(self.data_path, 'co.out')) conformer, unscaled_frequencies = log.load_conformer() self.assertEqual(conformer.spin_multiplicity, 1) @@ -113,7 +118,7 @@ def test_load_co_modes_from_qchem_log(self): Uses a QChem log file for CO to test that its molecular degrees of freedom can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + log = QChemLog(os.path.join(self.data_path, 'co.out')) conformer, unscaled_frequencies = log.load_conformer() E0 = log.load_energy() @@ -123,8 +128,8 @@ def test_load_co_modes_from_qchem_log(self): self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)]) == 1) self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HinderedRotor)]) == 0) - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/logs/terachem.py b/arkane/logs/terachem.py new file mode 100644 index 0000000000..73c1aacf6c --- /dev/null +++ b/arkane/logs/terachem.py @@ -0,0 +1,360 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +Arkane TeraChem module +Used to parse TeraChem output files +""" + +import logging +import math +import os.path + +import numpy as np + +import rmgpy.constants as constants +from rmgpy.statmech import HarmonicOscillator, Conformer + +from arkane.common import check_conformer_energy, get_element_mass, symbol_by_number +from arkane.exceptions import LogError +from arkane.logs.log import Log + +################################################################################ + + +class TeraChemLog(Log): + """ + Represent a log file from TeraChem. The attribute `path` refers to the + location on disk of the TeraChem log file of interest. Methods are provided + to extract a variety of information into Arkane classes and/or NumPy arrays. + """ + + def __init__(self, path): + super(TeraChemLog, self).__init__(path) + + def get_number_of_atoms(self): + """ + Return the number of atoms in the molecular configuration used in the TeraChem output file. + Accepted output files: TeraChem's log file, xyz format file, TeraChem's output.geometry file. + """ + n_atoms = 0 + with open(self.path, 'r') as f: + file_extension = os.path.splitext(self.path)[1] + if file_extension == '.xyz': + n_atoms = int(f.readline()) + else: + line = f.readline() + while line and n_atoms == 0: + if 'Total atoms:' in line: + n_atoms = int(line.split()[-1]) + elif '****** QM coordinates ******' in line \ + or 'Type X Y Z Mass' in line: + line = f.readline() + while line != '\n': + n_atoms += 1 + line = f.readline() + line = f.readline() + return n_atoms + + def load_force_constant_matrix(self): + """ + Return the force constant matrix (in Cartesian coordinates) from the + TeraChem log file. If multiple such matrices are identified, + only the last is returned. The units of the returned force constants + are J/m^2. If no force constant matrix can be found in the log file, ``None`` is returned. + """ + force = None + n_atoms = self.get_number_of_atoms() + n_rows = n_atoms * 3 + + with open(self.path, 'r') as f: + line = f.readline() + while line != '': + # Read force constant matrix + if '*** Hessian Matrix (Hartree/Bohr^2) ***' in line: + force = np.zeros((n_rows, n_rows), np.float64) + for i in range(int(math.ceil(n_rows / 6.0))): + # Matrix element rows + for j in range(n_rows): + line = f.readline() + while len(line.split()) not in [4, 7]: + # This is a header row + line = f.readline() + data = line.split() + for k in range(len(data) - 1): + force[j, i * 6 + k] = float(data[k + 1]) + # Convert from atomic units (Hartree/Bohr^2) to SI (J/m^2) + force *= 4.35974417e-18 / 5.291772108e-11 ** 2 + line = f.readline() + + return force + + def load_geometry(self): + """ + Return the optimum geometry of the molecular configuration from the + TeraChem log file. If multiple such geometries are identified, only the + last is returned. + """ + coords, numbers, masses = list(), list(), list() + + with open(self.path) as f: + lines = f.readlines() + + num_of_atoms = None # used to verify the result + if os.path.splitext(self.path)[1] == '.xyz': + skip_line = False + for line in lines: + if not skip_line and line.rstrip(): + if len(line.split()) == 1 and line[0].isdigit(): + num_of_atoms = int(line.rstrip()) + skip_line = True # the next line is just a comment, skip it + continue + splits = line.split() + coords.append([float(c) for c in splits[1:]]) + mass, num = get_element_mass(splits[0]) + masses.append(mass) + numbers.append(num) + if skip_line: + skip_line = False + coords, numbers, masses = list(), list(), list() + else: + for i, line in enumerate(lines): + if 'Type X Y Z Mass' in line: + # this is an output.geometry file + j = i + 1 + while lines[j].strip(): + # example: ' C 0.6640965100 0.0039526500 0.0710079300 12.0000000000' + # or: ' C 0.512276 -0.516064 0.779232' + splits = lines[j].split() + coords.append([float(c) for c in splits[1:-1]]) + masses.append(float(splits[-1])) + numbers.append(list(symbol_by_number.keys())[list(symbol_by_number.values()).index(splits[0])]) + j += 1 + break + if '*** Reference Geometry ***' in line: + # this is an output.out file, e.g., from a freq run + j = i + 2 + while lines[j].strip(): + # example: ' C 0.512276 -0.516064 0.779232' + splits = lines[j].split() + coords.append([float(c) for c in splits[1:]]) + mass, num = get_element_mass(splits[0]) + masses.append(mass) + numbers.append(num) + j += 1 + break + + coords = np.array(coords, np.float64) + numbers = np.array(numbers, np.int) + masses = np.array(masses, np.float64) + if len(coords) == 0 or len(numbers) == 0 or len(masses) == 0 \ + or ((len(coords) != num_of_atoms or len(numbers) != num_of_atoms or len(masses) != num_of_atoms) + and num_of_atoms is not None): + raise LogError(f'Unable to read atoms from TeraChem geometry output file {self.path}. ' + f'If this is a TeraChem optimization log file, try using either the ' + f'frequencies calculation log file (important if torsion modes exist) or ' + f'the "output.geometry" or a ".xyz" file instead.') + + return coords, numbers, masses + + def load_conformer(self, symmetry=None, spin_multiplicity=0, optical_isomers=None, label=''): + """ + Load the molecular degree of freedom data from an output file created as the result of a + TeraChem "Freq" calculation. As TeraChem's guess of the external symmetry number might not always correct, + you can use the `symmetry` parameter to substitute your own value; + if not provided, the value in the TeraChem output file will be adopted. + """ + modes, unscaled_freqs = list(), list() + converged = False + if optical_isomers is None: + _optical_isomers = self.get_symmetry_properties()[0] + if optical_isomers is None: + optical_isomers = _optical_isomers + + with open(self.path, 'r') as f: + line = f.readline() + while line != '': + # Read spin multiplicity if not explicitly given + if 'Spin multiplicity' in line and spin_multiplicity == 0 and len(line.split()) == 3: + spin_multiplicity = int(float(line.split()[-1])) + logging.debug(f'Conformer {label} is assigned a spin multiplicity of {spin_multiplicity}') + # Read vibrational modes + elif 'Mode Eigenvalue(AU) Frequency(cm-1)' in line: + line = f.readline() + while line != '\n': + # example: + # 'Mode Eigenvalue(AU) Frequency(cm-1) Intensity(km/mol) Vib.Temp(K) ZPE(AU) ...' + # ' 1 0.0331810528 170.5666870932 52.2294230772 245.3982965841 0.0003885795 ...' + if 'i' not in line.split()[2]: + # only consider non-imaginary frequencies in this function + unscaled_freqs.append(float(line.split()[2])) + line = f.readline() + if 'Vibrational Frequencies/Thermochemical Analysis' in line: + converged = True + line = f.readline() + if not len(unscaled_freqs): + raise LogError(f'Could not read frequencies from TeraChem log file {self.path}') + if not converged: + raise LogError(f'TeraChem job {self.path} did not converge.') + modes.append(HarmonicOscillator(frequencies=(unscaled_freqs, "cm^-1"))) + + return Conformer(E0=(0.0, "kJ/mol"), modes=modes, spin_multiplicity=spin_multiplicity, + optical_isomers=optical_isomers), unscaled_freqs + + def load_energy(self, zpe_scale_factor=1.): + """ + Load the energy in J/mol from a TeraChem log file. Only the last energy + in the file is returned, unless the log file represents a frequencies calculation, + in which case the first energy is returned. The zero-point energy is *not* included + in the returned value. + """ + e_elect, return_first = None, False + with open(self.path, 'r') as f: + lines = f.readlines() + for i, line in enumerate(lines): + if 'FREQUENCY ANALYSIS' in line: + return_first = True + if 'Ground state energy (a.u.):' in line: + e_elect = float(lines[i + 1].strip()) + if return_first: + break + if 'FINAL ENERGY:' in line: + # example: 'FINAL ENERGY: -114.5008455547 a.u.' + e_elect = float(line.split()[2]) + if return_first: + break + if e_elect is None: + raise LogError(f'Unable to find energy in TeraChem output file {self.path}.') + return e_elect * constants.E_h * constants.Na + + def load_zero_point_energy(self): + """ + Load the unscaled zero-point energy in J/mol from a TeraChem log file. + """ + zpe = None + with open(self.path, 'r') as f: + for line in f: + if 'Vibrational zero-point energy (ZPE)' in line: + # example: + # 'Vibrational zero-point energy (ZPE) = 243113.467652369843563065 J/mol = 0.09259703 AU' + zpe = float(line.split('J/mol')[0].split()[-1]) + logging.debug(f'ZPE is {zpe}') + if zpe is not None: + return zpe + else: + raise LogError(f'Unable to find zero-point energy in TeraChem output file {self.path}.') + + def load_scan_energies(self): + """ + Extract the optimized energies in J/mol from a TeraChem torsional scan log file. + """ + v_list = list() + with open(self.path, 'r') as f: + lines = f.readlines() + v_index, expected_num_of_points = 0, 0 + for line in lines: + if 'Scan Cycle' in line: + # example: '-=#=- Scan Cycle 5/37 -=#=-' + v_index += 1 + if not expected_num_of_points: + expected_num_of_points = int(line.split()[3].split('/')[1]) + if 'Optimized Energy:' in line: + # example: '-=#=- Optimized Energy: -155.0315243910 a.u.' + v = float(line.split()[3]) + if len(v_list) == v_index - 1: + # append this point, it is in order + v_list.append(v) + elif len(v_list) < v_index - 1: + # seems like points in this scan are missing... add None's instead, + # later they'll be removed along with the corresponding angles + v_list.extend([None] * (v_index - 1 - len(v_list))) + else: + # we added more points that we should have, something is wrong with the log file or this method + raise LogError(f'Could not parse scan energies from {self.path}') + logging.info(' Assuming {0} is the output from a TeraChem PES scan...'.format(os.path.basename(self.path))) + + v_list = np.array(v_list, np.float64) + + # check to see if the scanlog indicates that one of the reacting species may not be the lowest energy conformer + check_conformer_energy(v_list, self.path) + + # Adjust energies to be relative to minimum energy conformer + # Also convert units from Hartree/particle to J/mol + v_list -= np.min(v_list) + v_list *= constants.E_h * constants.Na + angles = np.arange(0.0, 2 * math.pi + 0.00001, 2 * math.pi / (len(v_list) - 1), np.float64) + + # remove None's: + indices_to_pop = [v_list.index[entry] for entry in v_list if entry is None] + for i in reversed(indices_to_pop): + v_list.pop(i) + angles.pop(i) + if v_index != expected_num_of_points: + raise LogError(f'Expected to find {expected_num_of_points} scan points in TeraChem scan log file ' + f'{self.path}, but found: {v_index}') + + return v_list, angles + + def load_negative_frequency(self): + """ + Return the imaginary frequency from a transition state frequency + calculation in cm^-1. + """ + frequency = None + with open(self.path, 'r') as f: + line = f.readline() + while line != '': + # Read vibrational modes + if 'Mode Eigenvalue(AU) Frequency(cm-1)' in line: + line = f.readline() + # example: + # 'Mode Eigenvalue(AU) Frequency(cm-1) Intensity(km/mol) Vib.Temp(K) ZPE(AU) ...' + # ' 1 0.0331810528 170.5666870932i 52.2294230772 245.3982965841 0.0003885795 ...' + frequency = -1 * float(line.split()[2][:-1]) # remove 'i' + break + f.readline() + if frequency is None: + raise LogError(f'Unable to find imaginary frequency in TeraChem output file {self.path}.') + return frequency + + def load_scan_pivot_atoms(self): + """Not implemented for TeraChem""" + raise NotImplementedError('The load_scan_pivot_atoms method is not implemented for TeraChem Logs') + + def load_scan_frozen_atoms(self): + """Not implemented for TeraChem""" + raise NotImplementedError('The load_scan_frozen_atoms method is not implemented for TeraChem Logs') + + def get_D1_diagnostic(self): + """Not implemented for TeraChem""" + raise NotImplementedError('The get_D1_diagnostic method is not implemented for TeraChem Logs') + + def get_T1_diagnostic(self): + """Not implemented for TeraChem""" + raise NotImplementedError('The get_T1_diagnostic method is not implemented for TeraChem Logs') diff --git a/arkane/logs/terachemTest.py b/arkane/logs/terachemTest.py new file mode 100644 index 0000000000..a5c1592820 --- /dev/null +++ b/arkane/logs/terachemTest.py @@ -0,0 +1,418 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This module contains unit tests of the :mod:`arkane.logs.terachem` module. +""" + +import os +import unittest + +import numpy as np + +from rmgpy.statmech.conformer import Conformer + +from arkane.exceptions import LogError +from arkane.logs.terachem import TeraChemLog + +################################################################################ + + +class TeraChemLogTest(unittest.TestCase): + """ + Contains unit tests for the terachem module, used for parsing TeraChem files. + """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.data_path = os.path.join(os.path.dirname(os.path.dirname(__file__)), 'data', 'terachem') + + def test_get_number_of_atoms(self): + """Uses various TeraChem log files to test that number of atoms can be properly read.""" + log_file = TeraChemLog(os.path.join(self.data_path, 'ethane_minimize_output.out')) + self.assertEqual(log_file.get_number_of_atoms(), 6) + log_file = TeraChemLog(os.path.join(self.data_path, 'ethane_coords.xyz')) + self.assertEqual(log_file.get_number_of_atoms(), 6) + log_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_coords.xyz')) + self.assertEqual(log_file.get_number_of_atoms(), 4) + log_file = TeraChemLog(os.path.join(self.data_path, 'ethane_output.geometry')) + self.assertEqual(log_file.get_number_of_atoms(), 6) + log_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_output.geometry')) + self.assertEqual(log_file.get_number_of_atoms(), 4) + + def test_load_force_constant_matrix(self): + """Test loading the Hessian""" + log_file = TeraChemLog(os.path.join(self.data_path, 'ethanol_freq_output.out')) + hessian = log_file.load_force_constant_matrix() + self.assertEqual(len(hessian), 27) # 9 atoms * 3 dof = 27 + self.assertEqual(len(hessian[0]), 27) + + log_file = TeraChemLog(os.path.join(self.data_path, 'ethylamine_freq_output.out')) + hessian = log_file.load_force_constant_matrix() + expected_hessian = [ + [914.9859609920952, -86.71893487707963, 25.53304366219221, -229.64170366910673, 9.65273601863364, + 122.37178242977485, -2.4910286499699716, 0.6227571624924929, 14.323414737327337, -42.347487049489516, + -13.389278993588597, 43.90437995572075, -0.7784464531156161, -3.7365429749549572, 1.8682714874774786, + -0.6227571624924929, -0.15568929062312323, -1.8682714874774786, 3.1137858124624644, -0.46706787186936966, + -0.15568929062312323, 2.802407231216218, 0.6227571624924929, -0.31137858124624646, -99.64114599879886, + 27.40131514966969, 10.742561052995502, -545.6909636340469, 67.10208425856611, -216.40811396614131], + [-86.71893487707963, 853.1773126147153, -244.12080769705722, -20.395297071629145, -150.7072333231833, + 73.7967237553604, 16.035996934181693, 13.389278993588597, -12.61083254047298, 9.808425309256764, + 4.982057299939943, -11.521007506111118, -41.5690405963739, -9.497046728010517, 43.74869066509763, + 0.7784464531156161, 3.1137858124624644, 0.6227571624924929, -0.6227571624924929, -0.6227571624924929, + 1.0898250343618625, -0.0, -0.46706787186936966, -6.227571624924929, 2.9580965218393414, -620.7332017143923, + 60.09606618052557, 119.72506448918175, -94.5033994082358, 95.28184586135141], + [25.53304366219221, -244.12080769705722, 432.81622793228263, 54.95831958996249, 23.820461465337853, + -210.49192092246258, 48.88643725566069, 14.167725446704214, -49.04212654628382, -1.5568929062312322, + -2.9580965218393414, 11.676696796734241, 16.81444338729731, 9.808425309256764, -15.724618352935446, + -0.6227571624924929, 0.9341357437387393, 4.82636800931682, 0.31137858124624646, 2.179650068723725, + 4.982057299939943, -0.7784464531156161, -6.850328787417422, -11.988075377980488, 11.365318215487996, + 143.23414737327337, -40.94628343388141, -155.06653346063072, 59.784687599279316, -126.88677185784543], + [-229.64170366910673, -20.395297071629145, 54.95831958996249, 880.2672491831387, -45.92834073382135, + 71.77276297725982, -131.55745057653914, -13.54496828421172, -26.311490115307823, -390.1573623015468, + 81.1141204146472, -143.3898366638965, -84.38359551773279, 16.50306480605106, -4.35930013744745, + -0.6227571624924929, 0.6227571624924929, 3.7365429749549572, -7.4730859499099145, -26.62286869655407, + -44.838515699459485, 4.35930013744745, 20.550986362252267, 34.563022518333355, 2.3353393593468486, + 0.6227571624924929, 4.514989428070574, -42.970244211982006, -12.14376466860361, 49.04212654628382], + [9.65273601863364, -150.7072333231833, 23.820461465337853, -45.92834073382135, 917.1656110608188, + -66.63501638669673, 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68.03622000230486, -4.047921556201204, 24.754597209076593, -7.628775240533038], + [-545.6909636340469, 119.72506448918175, -155.06653346063072, -42.970244211982006, 5.449125171809313, + -22.73063643097599, 2.6467179405930947, 0.6227571624924929, -1.8682714874774786, -3.580853684331834, + -4.047921556201204, 8.25153240302553, 1.2455143249849858, -0.15568929062312323, -0.31137858124624646, 0.0, + 0.31137858124624646, 0.31137858124624646, 0.7784464531156161, 0.9341357437387393, 1.8682714874774786, + 0.7784464531156161, -0.7784464531156161, -0.7784464531156161, -0.9341357437387393, -6.383260915548052, + -4.047921556201204, 587.8827613929133, -116.14421080484992, 174.68338407914425], + [67.10208425856611, -94.5033994082358, 59.784687599279316, -12.14376466860361, 4.047921556201204, + -9.65273601863364, 1.0898250343618625, -1.2455143249849858, 1.2455143249849858, -4.514989428070574, + 0.9341357437387393, 3.2694751030855875, -1.0898250343618625, 0.15568929062312323, -0.6227571624924929, + 0.31137858124624646, -0.0, -0.15568929062312323, 0.31137858124624646, 0.6227571624924929, + -0.46706787186936966, -0.6227571624924929, 0.0, 0.0, 65.38950206171175, -14.946171899819829, + 24.754597209076593, -116.14421080484992, 105.09027117060819, -78.15602389280787], + [-216.40811396614131, 95.28184586135141, -126.88677185784543, 49.04212654628382, -11.521007506111118, + 9.808425309256764, 2.4910286499699716, -0.9341357437387393, 3.580853684331834, 5.2934358811861895, + 1.0898250343618625, -4.047921556201204, -1.8682714874774786, -0.6227571624924929, 1.0898250343618625, 0.0, + 0.15568929062312323, -0.15568929062312323, -0.6227571624924929, 0.46706787186936966, -1.7125821968543555, + -0.9341357437387393, 0.31137858124624646, 0.31137858124624646, -11.676696796734241, -6.227571624924929, + -7.628775240533038, 174.68338407914425, -78.15602389280787, 125.95263611410668]] + np.testing.assert_almost_equal(hessian, np.array(expected_hessian, np.float64)) + + def test_load_geometry(self): + """Test loading the geometry from a TeraChem xyz output file""" + log_file = TeraChemLog(os.path.join(self.data_path, 'ethane_coords.xyz')) + coords, numbers, masses = log_file.load_geometry() + np.testing.assert_almost_equal( + coords, np.array([[0.66409651, 0.00395265, 0.07100793], + [-0.66409647, -0.00395253, -0.0710079], + [1.24675866, 0.88983869, -0.1613784], + [1.19483972, -0.8753068, 0.42244414], + [-1.19483975, 0.87530673, -0.42244421], + [-1.24675868, -0.88983873, 0.16137844]], np.float64)) + np.testing.assert_almost_equal(numbers, np.array([6, 6, 1, 1, 1, 1], np.float64)) + np.testing.assert_almost_equal(masses, np.array( + [12., 12., 1.00782503, 1.00782503, 1.00782503, 1.00782503], np.float64)) + + log_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_coords.xyz')) + coords, numbers, masses = log_file.load_geometry() + np.testing.assert_almost_equal( + coords, np.array([[-4.23756410e-03, 4.24348000e-05, -5.28516700e-04], + [1.19165823e+00, -1.75471911e-02, 1.58030931e-01], + [-5.96146428e-01, 9.38505681e-01, 4.33255558e-02], + [-5.91274235e-01, -9.21000915e-01, -2.00827970e-01]], np.float64)) + np.testing.assert_almost_equal(numbers, np.array([6, 8, 1, 1], np.float64)) + np.testing.assert_almost_equal( + masses, np.array([12., 15.99491462, 1.00782503, 1.00782503], np.float64)) + + log_file = TeraChemLog(os.path.join(self.data_path, 'ethane_output.geometry')) + coords, numbers, masses = log_file.load_geometry() + np.testing.assert_almost_equal( + coords, np.array([[0.66409651, 0.00395265, 0.07100793], + [-0.66409647, -0.00395253, -0.0710079], + [1.24675866, 0.88983869, -0.1613784], + [1.19483972, -0.8753068, 0.42244414], + [-1.19483975, 0.87530673, -0.42244421], + [-1.24675868, -0.88983873, 0.16137844]], np.float64)) + np.testing.assert_almost_equal(numbers, np.array([6, 6, 1, 1, 1, 1], np.float64)) + np.testing.assert_almost_equal( + masses, np.array([12., 12., 1.00782504, 1.00782504, 1.00782504, 1.00782504], np.float64)) + + log_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_output.geometry')) + coords, numbers, masses = log_file.load_geometry() + np.testing.assert_almost_equal( + coords, np.array([[-1.2224100e-02, 1.8041000e-04, -1.6211600e-03], + [1.2016482e+00, -1.7734170e-02, 1.5936241e-01], + [-5.9716440e-01, 9.3272817e-01, 4.2440100e-02], + [-5.9225970e-01, -9.1517440e-01, -2.0018135e-01]], np.float64)) + np.testing.assert_almost_equal(numbers, np.array([6, 8, 1, 1], np.float64)) + np.testing.assert_almost_equal( + masses, np.array([12., 15.99491464, 1.00782504, 1.00782504], np.float64)) + + log_file = TeraChemLog(os.path.join(self.data_path, 'ethylamine_freq_output.out')) + coords, numbers, masses = log_file.load_geometry() + np.testing.assert_almost_equal( + coords, np.array([[2.370236, 0.065481, -1.194536], + [0.512276, -0.516064, 0.779232], + [0.859257, 0.87292, 3.300986], + [-1.367578, -0.100279, 0.008089], + [0.56292, -2.564216, 1.100445], + [0.755566, 2.927958, 3.038153], + [2.705598, 0.43874, 4.141338], + [-0.600934, 0.336582, 4.672435], + [2.352825, 1.959707, -1.552162], + [4.141389, -0.322693, -0.540207]], np.float64)) + np.testing.assert_almost_equal(numbers, np.array([7, 6, 6, 1, 1, 1, 1, 1, 1, 1], np.float64)) + np.testing.assert_almost_equal( + masses, np.array([14.003074, 12., 12., 1.00782503, 1.00782503, 1.00782503, 1.00782503, + 1.00782503, 1.00782503, 1.00782503], np.float64)) + + log_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_freq_output.out')) + coords, numbers, masses = log_file.load_geometry() + np.testing.assert_almost_equal( + coords, np.array([[2.261989e+00, -1.149050e-01, 1.783170e-01], + [-8.108000e-03, 2.710000e-04, -6.880000e-04], + [-1.038653e+00, 1.827038e+00, -6.398200e-02], + [-1.215229e+00, -1.712404e+00, -1.136470e-01]], np.float64)) + np.testing.assert_almost_equal(numbers, np.array([8, 6, 1, 1], np.float64)) + np.testing.assert_almost_equal( + masses, np.array([15.99491462, 12., 1.00782503, 1.00782503], np.float64)) + + def test_load_conformer(self): + """ + Test parsing frequencies and spin multiplicity from a TeraChem log file. + Translation and rotation modes are not read from the TeraCHem log, and are instead added in statmech. + """ + log_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_freq_output.out')) + conformer, unscaled_freqs = log_file.load_conformer() + self.assertIsInstance(conformer, Conformer) + self.assertEqual(len(conformer.modes), 1) + np.testing.assert_almost_equal(conformer.modes[0].frequencies.value_si, unscaled_freqs) + expected_freqs = [1198.6352081, 1276.1991058, 1563.6275932, 1893.2440765, + 2916.3917533, 2965.8683956] + np.testing.assert_almost_equal(conformer.modes[0].frequencies.value_si, expected_freqs) + self.assertEqual(conformer.spin_multiplicity, 1) + + failed_log_file = TeraChemLog(os.path.join(self.data_path, 'failed_freq_job.out')) + with self.assertRaises(LogError): + failed_log_file.load_conformer() + + def test_load_energy(self): + """Test loading the energy in J/mol from a TeraChem output.out or results.dat file""" + output_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_sp_terachem_output.out')) + results_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_sp_terachem_results.dat')) + freq_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_freq_output.out')) + opt_file = TeraChemLog(os.path.join(self.data_path, 'ethane_minimize_output.out')) + e_elect_1 = output_file.load_energy() + e_elect_2 = results_file.load_energy() + e_elect_3 = freq_file.load_energy() + e_elect_4 = opt_file.load_energy() + self.assertEqual(e_elect_1, e_elect_2) + self.assertEqual(e_elect_1, e_elect_3) + self.assertAlmostEqual(e_elect_1, -300621953.7863082) + self.assertAlmostEqual(e_elect_4, -206346606.4271929) + + def test_load_zero_point_energy(self): + """Test loading the ZPE from a TeraChem freq output file""" + log_file = TeraChemLog(os.path.join(self.data_path, 'ethylamine_freq_output.out')) + zpe = log_file.load_zero_point_energy() + self.assertAlmostEqual(zpe, 243113.46765236984) + + log_file = TeraChemLog(os.path.join(self.data_path, 'formaldehyde_freq_output.out')) + zpe = log_file.load_zero_point_energy() + self.assertAlmostEqual(zpe, 70663.2091453692) + + def test_load_scan_energies(self): + """Test loading a PES scan from a TeraCHem log file""" + log_file = TeraChemLog(os.path.join(self.data_path, 'ethanol_scan_terachem_output.out')) + v_list, angles = log_file.load_scan_energies() + print(angles) + expected_v_list = [3.31469351e+00, 5.61670297e+02, 2.28894412e+03, 5.02988537e+03, + 8.06230147e+03, 1.09146826e+04, 1.31616066e+04, 1.44091777e+04, + 1.42173813e+04, 1.28403610e+04, 1.07514495e+04, 7.96656078e+03, + 4.81040645e+03, 2.42069223e+03, 7.90256554e+02, 4.20132486e+00, + 4.54592173e+02, 2.06279144e+03, 4.67391931e+03, 7.62857835e+03, + 1.04970774e+04, 1.27455046e+04, 1.42866289e+04, 1.43930501e+04, + 1.31587081e+04, 1.10047441e+04, 8.24254519e+03, 5.10264086e+03, + 2.56880350e+03, 7.56736797e+02, 1.30067263e+00, 5.19872864e+02, + 2.30963595e+03, 5.02046166e+03, 7.97285489e+03, 1.06923710e+04, + 1.29244615e+04, 1.43422341e+04, 1.43905580e+04, 1.32047110e+04, + 1.12088126e+04, 8.31162367e+03, 5.06568695e+03, 2.54966151e+03, + 8.50076205e+02, 0.00000000e+00, 3.31469351e+00] + expected_angles = [0., 0.13659098, 0.27318197, 0.40977295, 0.54636394, 0.68295492, + 0.81954591, 0.95613689, 1.09272788, 1.22931886, 1.36590985, 1.50250083, + 1.63909182, 1.7756828, 1.91227379, 2.04886477, 2.18545576, 2.32204674, + 2.45863773, 2.59522871, 2.7318197, 2.86841068, 3.00500167, 3.14159265, + 3.27818364, 3.41477462, 3.55136561, 3.68795659, 3.82454758, 3.96113856, + 4.09772955, 4.23432053, 4.37091152, 4.5075025, 4.64409349, 4.78068447, + 4.91727546, 5.05386644, 5.19045743, 5.32704841, 5.4636394, 5.60023038, + 5.73682137, 5.87341235, 6.01000334, 6.14659432, 6.28318531] # radians + np.testing.assert_almost_equal(v_list, expected_v_list, 4) + np.testing.assert_almost_equal(angles, expected_angles) + +################################################################################ + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/main.py b/arkane/main.py index e6202d15b1..2151adebc2 100644 --- a/arkane/main.py +++ b/arkane/main.py @@ -63,6 +63,8 @@ from arkane.statmech import StatMechJob from arkane.thermo import ThermoJob +################################################################################ + class Arkane(object): """ diff --git a/arkane/mainTest.py b/arkane/mainTest.py index aebf1f286c..db884ef917 100644 --- a/arkane/mainTest.py +++ b/arkane/mainTest.py @@ -35,7 +35,6 @@ import os import shutil import unittest -import zipfile from nose.plugins.attrib import attr @@ -105,8 +104,8 @@ def tearDownClass(cls): # This is a sub-directory. remove. shutil.rmtree(item_path) - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/output.py b/arkane/output.py index 085b65e609..032083b2a1 100644 --- a/arkane/output.py +++ b/arkane/output.py @@ -41,6 +41,8 @@ from rmgpy.data.thermo import ThermoLibrary from rmgpy.species import Species +################################################################################ + class PrettifyVisitor(ast.NodeVisitor): """ diff --git a/arkane/outputTest.py b/arkane/outputTest.py index d78644d43a..4ae55f9c9d 100644 --- a/arkane/outputTest.py +++ b/arkane/outputTest.py @@ -29,7 +29,7 @@ ############################################################################### """ -This module contains unit tests of the :mod:`arkane.gaussian` module. +This module contains unit tests of the :mod:`arkane.logs.gaussian` module. """ import os @@ -40,11 +40,13 @@ import rmgpy -from arkane.gaussian import GaussianLog +from arkane.logs.gaussian import GaussianLog from arkane.main import Arkane from arkane.output import prettify, get_str_xyz from rmgpy.species import Species +################################################################################ + @attr('functional') class OutputTest(unittest.TestCase): @@ -90,6 +92,13 @@ class OutputUnitTest(unittest.TestCase): """ Contains unit tests for the Arkane's output module. """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.data_path = os.path.join(os.path.dirname(__file__), 'data') + def test_prettify(self): """Test that ``prettify`` returns the expected result""" input_str = ("conformer(label='C7H7', E0=(193.749,'kJ/mol'), modes=[IdealGasTranslation(mass=(91.0548,'amu')), " @@ -134,7 +143,7 @@ def test_prettify(self): def test_get_str_xyz(self): """Test generating an xyz string from the species.conformer object""" - log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene_G3.log')) + log = GaussianLog(os.path.join(self.data_path, 'gaussian', 'ethylene_G3.log')) conformer = log.load_conformer()[0] coords, number, mass = log.load_geometry() conformer.coordinates, conformer.number, conformer.mass = (coords, "angstroms"), number, (mass, "amu") @@ -149,6 +158,8 @@ def test_get_str_xyz(self): H -2.09943900 0.00000000 -0.22075700""" self.assertEqual(xyz_str, expected_xyz_str) +################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/pdepTest.py b/arkane/pdepTest.py index fa0daf3ec8..8081372b33 100644 --- a/arkane/pdepTest.py +++ b/arkane/pdepTest.py @@ -133,8 +133,8 @@ def tearDown(cls): if 'pdep_sa' not in f: os.remove(os.path.join(settings['test_data.directory'], 'arkane', 'tst1', f)) - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/statmech.py b/arkane/statmech.py index fb2ae85079..1da152b646 100644 --- a/arkane/statmech.py +++ b/arkane/statmech.py @@ -41,7 +41,7 @@ import numpy as np import rmgpy.constants as constants -from rmgpy.exceptions import InputError, ElementError +from rmgpy.exceptions import InputError, ElementError, StatmechError from rmgpy.molecule.molecule import Molecule from rmgpy.species import TransitionState, Species from rmgpy.statmech.ndTorsions import HinderedRotor2D, HinderedRotorClassicalND @@ -51,15 +51,15 @@ from rmgpy.statmech.vibration import HarmonicOscillator from rmgpy.quantity import Quantity -from arkane.common import ArkaneSpecies -from arkane.common import symbol_by_number +from arkane.common import ArkaneSpecies, symbol_by_number, get_principal_moments_of_inertia from arkane.encorr.corr import get_atom_correction, get_bac -from arkane.gaussian import GaussianLog -from arkane.log import Log -from arkane.molpro import MolproLog +from arkane.logs.gaussian import GaussianLog +from arkane.logs.log import Log +from arkane.logs.molpro import MolproLog +from arkane.logs.orca import OrcaLog +from arkane.logs.qchem import QChemLog +from arkane.logs.terachem import TeraChemLog from arkane.output import prettify -from arkane.orca import OrcaLog -from arkane.qchem import QChemLog from arkane.util import determine_qm_software ################################################################################ @@ -264,9 +264,10 @@ def load(self, pdep=False, plot=False): 'HinderedRotorClassicalND': hinderedRotorClassicalND, # File formats 'GaussianLog': GaussianLog, - 'QChemLog': QChemLog, - 'OrcaLog': OrcaLog, 'MolproLog': MolproLog, + 'OrcaLog': OrcaLog, + 'QChemLog': QChemLog, + 'TeraChemLog': TeraChemLog, 'ScanLog': ScanLog, 'Log': Log } @@ -428,6 +429,36 @@ def load(self, pdep=False, plot=False): logging.debug(' Reading optimized geometry...') coordinates, number, mass = geom_log.load_geometry() + if self.species.conformer is not None and len(self.species.conformer.modes): + # check that conformer has an IdealGasTranslation mode, append one if it doesn't + for mode in self.species.conformer.modes: + if isinstance(mode, IdealGasTranslation): + break + else: + self.species.conformer.modes.append(IdealGasTranslation(mass=(mass, "amu"))) + # check that conformer has a LinearRotor or a NonlinearRotor mode, append one if it doesn't + for mode in self.species.conformer.modes: + if isinstance(mode, (LinearRotor, NonlinearRotor)): + break + else: + # get the moments of inertia and the external symmetry + moments_of_inertia = get_principal_moments_of_inertia(coords=self.species.conformer.coordinates, + numbers=self.species.conformer.number) + symmetry = geom_log.get_symmetry_properties()[1] + if any([moment_of_inertia == 0.0 for moment_of_inertia in moments_of_inertia]): + # this is a linear rotor + moments_of_inertia = [moment_of_inertia for moment_of_inertia in moments_of_inertia + if moment_of_inertia != 0.0] + if abs(moments_of_inertia[0] - moments_of_inertia[1]) > 0.01: + raise StatmechError(f'Expected two identical moments of inertia for a linear rigis rotor, ' + f'but got {moments_of_inertia}') + self.species.conformer.modes.append(LinearRotor(inertia=(moments_of_inertia[0], "amu*angstrom^2"), + symmetry=symmetry)) + else: + # this is a non-linear rotor + self.species.conformer.modes.append(NonlinearRotor(inertia=(moments_of_inertia, "amu*angstrom^2"), + symmetry=symmetry)) + # Infer atoms from geometry atoms = {} for atom_num in number: diff --git a/arkane/statmechTest.py b/arkane/statmechTest.py index 3af8bebe17..5c7a4f9525 100644 --- a/arkane/statmechTest.py +++ b/arkane/statmechTest.py @@ -40,7 +40,7 @@ from rmgpy.exceptions import InputError from arkane import Arkane -from arkane.qchem import QChemLog +from arkane.logs.qchem import QChemLog from arkane.statmech import StatMechJob, determine_rotor_symmetry, is_linear ################################################################################ @@ -193,8 +193,8 @@ def test_specifying_absolute_file_paths(self): self.assertAlmostEqual(h2o2.conformer.E0.value_si, -146031.49933673252) os.remove(h2o2_path) - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/thermoTest.py b/arkane/thermoTest.py index ba06078c58..e14ad30852 100644 --- a/arkane/thermoTest.py +++ b/arkane/thermoTest.py @@ -36,7 +36,7 @@ from rmgpy.species import Species -from arkane.gaussian import GaussianLog +from arkane.logs.gaussian import GaussianLog from arkane.thermo import ThermoJob ################################################################################ @@ -51,7 +51,7 @@ class TestThermo(unittest.TestCase): def setUp(cls): """A method that is run before each unit test in this class""" spc = Species().from_smiles('CCO') - log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene.log')) + log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'gaussian', 'ethylene.log')) spc.conformer = log.load_conformer()[0] coords, numbers, masses = log.load_geometry() spc.conformer.coordinates = coords, 'angstroms' @@ -64,8 +64,8 @@ def test_element_count_from_conformer(self): element_count = self.thermo_job.element_count_from_conformer() self.assertEqual(element_count, {'H': 4, 'C': 2}) - ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/util.py b/arkane/util.py index 3e75627597..9de74d03f7 100644 --- a/arkane/util.py +++ b/arkane/util.py @@ -31,42 +31,49 @@ This module contains different utilities used in Arkane. """ +import os + from rmgpy.exceptions import InputError -from arkane.gaussian import GaussianLog -from arkane.molpro import MolproLog -from arkane.orca import OrcaLog -from arkane.qchem import QChemLog +from arkane.logs.gaussian import GaussianLog +from arkane.logs.molpro import MolproLog +from arkane.logs.orca import OrcaLog +from arkane.logs.qchem import QChemLog +from arkane.logs.terachem import TeraChemLog ################################################################################ def determine_qm_software(fullpath): """ - Given a path to the log file of a QM software, determine whether it is Gaussian, Molpro, or QChem + Given a path to the log file of a QM software, determine whether it is + Gaussian, Molpro, QChem, or TeraChem """ with open(fullpath, 'r') as f: - line = f.readline() software_log = None - while line != '': + if os.path.splitext(fullpath)[1] in ['.xyz', '.dat', '.geometry']: + software_log = TeraChemLog(fullpath) + line = f.readline() + while software_log is None and line != '': if 'gaussian' in line.lower(): - f.close() software_log = GaussianLog(fullpath) break + elif 'molpro' in line.lower(): + software_log = MolproLog(fullpath) + break elif 'qchem' in line.lower(): - f.close() software_log = QChemLog(fullpath) break - elif 'molpro' in line.lower(): - f.close() - software_log = MolproLog(fullpath) + elif 'terachem' in line.lower(): + software_log = TeraChemLog(fullpath) break elif 'orca' in line.lower(): f.close() software_log = OrcaLog(fullpath) break line = f.readline() - else: - raise InputError('File at {0} could not be identified as a Gaussian, ' - 'QChem or Molpro log file.'.format(fullpath)) + if software_log is None: + f.close() + raise InputError(f'The file at {fullpath} could not be identified as a ' + 'Gaussian, Molpro, QChem, or TeraChem log file.') return software_log diff --git a/arkane/utilTest.py b/arkane/utilTest.py new file mode 100644 index 0000000000..bf66a3c4ba --- /dev/null +++ b/arkane/utilTest.py @@ -0,0 +1,93 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This module contains unit tests of the :mod:`arkane.util` module. +""" + +import os +import unittest + +from rmgpy.exceptions import InputError + +from arkane.logs.gaussian import GaussianLog +from arkane.logs.molpro import MolproLog +from arkane.logs.qchem import QChemLog +from arkane.logs.terachem import TeraChemLog +from arkane.util import determine_qm_software + +################################################################################ + + +class TestThermo(unittest.TestCase): + """ + Contains unit tests of the util module. + """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.data_path = os.path.join(os.path.dirname(__file__), 'data') + + def test_determine_qm_software(self): + """Test identifying the electronic structure software from the log file""" + gaussian_log_path1 = os.path.join(self.data_path, 'gaussian', 'ethylene_G3.log') + gaussian_log_path2 = os.path.join(self.data_path, 'gaussian', 'oxygen.log') + molpro_log_path1 = os.path.join(self.data_path, 'molpro', 'HOSI_ccsd_t1.out') + molpro_log_path2 = os.path.join(self.data_path, 'molpro', 'molpro_mrci+q.out') + qchem_log_path1 = os.path.join(self.data_path, 'qchem', 'CH4_sp.out') + qchem_log_path2 = os.path.join(self.data_path, 'qchem', 'co.out') + terachem_log_path_1 = os.path.join(self.data_path, 'terachem', 'ethane_minimize_output.out') + terachem_log_path_2 = os.path.join(self.data_path, 'terachem', 'formaldehyde_sp_terachem_output.out') + terachem_log_path_3 = os.path.join(self.data_path, 'terachem', 'formaldehyde_sp_terachem_results.dat') + terachem_log_path_4 = os.path.join(self.data_path, 'terachem', 'formaldehyde_coords.xyz') + terachem_log_path_5 = os.path.join(self.data_path, 'terachem', 'formaldehyde_output.geometry') + non_ess_log_path = os.path.join(os.path.dirname(__file__), 'data', 'methoxy.py') + + self.assertIsInstance(determine_qm_software(gaussian_log_path1), GaussianLog) + self.assertIsInstance(determine_qm_software(gaussian_log_path2), GaussianLog) + self.assertIsInstance(determine_qm_software(molpro_log_path1), MolproLog) + self.assertIsInstance(determine_qm_software(molpro_log_path2), MolproLog) + self.assertIsInstance(determine_qm_software(qchem_log_path1), QChemLog) + self.assertIsInstance(determine_qm_software(qchem_log_path2), QChemLog) + self.assertIsInstance(determine_qm_software(terachem_log_path_1), TeraChemLog) + self.assertIsInstance(determine_qm_software(terachem_log_path_2), TeraChemLog) + self.assertIsInstance(determine_qm_software(terachem_log_path_3), TeraChemLog) + self.assertIsInstance(determine_qm_software(terachem_log_path_4), TeraChemLog) + self.assertIsInstance(determine_qm_software(terachem_log_path_5), TeraChemLog) + + with self.assertRaises(InputError): + determine_qm_software(non_ess_log_path) + +################################################################################ + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 726cf02d68..74215f1849 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -2326,12 +2326,12 @@ def get_aromatic_rings(self, rings=None): def get_deterministic_sssr(self): """ Modified `Graph` method `get_smallest_set_of_smallest_rings` by sorting calculated cycles - by short lenth and then high atomic number instead of just short length (for cases where + by short length and then high atomic number instead of just short length (for cases where multiple cycles with same length are found, `get_smallest_set_of_smallest_rings` outputs - non-determinstically ). + non-determinstically). For instance, molecule with this smiles: C1CC2C3CSC(CO3)C2C1, will have non-deterministic - output from `get_smallest_set_of_smallest_rings`, which leads to non-deterministic bycyclic decomposition + output from `get_smallest_set_of_smallest_rings`, which leads to non-deterministic bicyclic decomposition. Using this new method can effectively prevent this situation. Important Note: This method returns an incorrect set of SSSR in certain molecules (such as cubane).