diff --git a/arkane/data/Orca_TS_test.log b/arkane/data/Orca_TS_test.log new file mode 100755 index 0000000000..16137ad9c5 --- /dev/null +++ b/arkane/data/Orca_TS_test.log @@ -0,0 +1,5229 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Chemical Energy Conversion # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.0.1.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Ute Becker : Parallelization + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Dagmar Lenk : GEPOL surface + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2 + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Georgi Stoychev : AutoAux + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +leaving +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +Warning: TCutStore was < 0. Adjusted to Thresh (uncritical) + +WARNING: Direct SCF is incompatible with Method<>HF and Method<>DFT + ===> : conventional SCF is chosen + +WARNING: The NDO methods need Guess=HUECKEL or Guess=HCORE or Guess=MOREAD + ===> : Guess is set to Hueckel + +WARNING: The NDO methods need %rel::SOCType==1 + ===> : %rel::SOCType is set to 1 + +WARNING: The NDO methods cannot have frozencore=1 + ===> : %method FrozenCore=0 end + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = TS_test.inp +| 1> ! PM3 OptTS NumFreq +| 2> +| 3> *xyz -1 1 +| 4> C -1.99283303076949 -0.43906204115263 0.01309547131865 +| 5> Cl 0.08654162182067 -0.43514846620583 -0.01623959206210 +| 6> H -2.09531444966205 -1.26265127699215 0.70686814906647 +| 7> H -2.12108831451492 -0.62708960496606 -1.04443065188875 +| 8> H -2.10329090994441 0.57197871671963 0.38153156676382 +| 9> F -4.09261491692978 -0.44315732740297 0.04308505680191 +| 10> * +| 11> +| 12> +| 13> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... Bofill +Choice of coordinates CoordSys .... Redundant Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Following TS mode number ... 0 +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +The first mode is .... 5 +The number of degrees of freedom .... 12 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0796 0.111313 + 2. B(H 2,C 0) 1.0817 0.371219 + 3. B(H 3,C 0) 1.0817 0.371192 + 4. B(H 4,C 0) 1.0817 0.371202 + 5. B(F 5,H 2) 2.2586 0.004094 + 6. B(F 5,H 3) 2.2591 0.004088 + 7. B(F 5,C 0) 2.1000 0.038301 + 8. B(F 5,H 4) 2.2589 0.004091 + 9. A(Cl 1,C 0,H 3) 96.0323 0.279537 + 10. A(H 2,C 0,H 3) 118.9096 0.293634 + 11. A(Cl 1,C 0,H 4) 96.0356 0.279538 + 12. A(H 2,C 0,H 4) 118.9137 0.293635 + 13. A(H 3,C 0,H 4) 118.9029 0.293632 + 14. A(H 2,C 0,F 5) 83.9513 0.228553 + 15. A(H 3,C 0,F 5) 83.9769 0.228551 + 16. A(H 4,C 0,F 5) 83.9646 0.228552 + 17. A(Cl 1,C 0,H 2) 96.0392 0.279540 + ----------------------------------------------------------------- + +Number of atoms .... 6 +Number of degrees of freedom .... 17 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.992833 -0.439062 0.013095 + Cl 0.086542 -0.435148 -0.016240 + H -2.095314 -1.262651 0.706868 + H -2.121088 -0.627090 -1.044431 + H -2.103291 0.571979 0.381532 + F -4.092615 -0.443157 0.043085 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.765909 -0.829707 0.024747 + 1 Cl 7.0000 0 35.453 0.163540 -0.822311 -0.030688 + 2 H 1.0000 0 1.008 -3.959570 -2.386065 1.335787 + 3 H 1.0000 0 1.008 -4.008276 -1.185028 -1.973688 + 4 H 1.0000 0 1.008 -3.974644 1.080883 0.720990 + 5 F 7.0000 0 18.998 -7.733921 -0.837446 0.081419 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.079585248997 0.00000000 0.00000000 + H 1 2 0 1.081721867671 96.03923901 0.00000000 + H 1 2 3 1.081741782418 96.03225690 239.99909738 + H 1 2 3 1.081734493107 96.03564198 120.00574515 + F 1 2 3 2.100000027632 179.98926119 28.59468781 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.929846592747 0.00000000 0.00000000 + H 1 2 0 2.044158082973 96.03923901 0.00000000 + H 1 2 3 2.044195716389 96.03225690 239.99909738 + H 1 2 3 2.044181941588 96.03564198 120.00574515 + F 1 2 3 3.968424933451 179.98926119 28.59468781 + +---------------------------- +SLATER BASIS SET DIM= 15 +---------------------------- + 0 C 2 shells + l=0 nsto= 1 + 2 1.565085000000 1.000000000000 + l=1 nsto= 1 + 2 1.842345000000 1.000000000000 + 1 Cl 2 shells + l=0 nsto= 1 + 3 2.246210000000 1.000000000000 + l=1 nsto= 1 + 3 2.151010000000 1.000000000000 + 2 H 1 shells + l=0 nsto= 1 + 1 0.967807000000 1.000000000000 + 3 H 1 shells + l=0 nsto= 1 + 1 0.967807000000 1.000000000000 + 4 H 1 shells + l=0 nsto= 1 + 1 0.967807000000 1.000000000000 + 5 F 2 shells + l=0 nsto= 1 + 2 4.708555000000 1.000000000000 + l=1 nsto= 1 + 2 2.491178000000 1.000000000000 +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + ZDO-Hamiltonian Method .... NDDO + + +General Settings: + Integral files IntName .... TS_test + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... -1 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 22 + Basis Dimension Dim .... 15 + Nuclear Repulsion ENuc .... 32.1958375736 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Conventional + Integral Buffer length BufferLength .... 1048576 + Integral index format IndFormat .... 0 + Integral value format ValFormat .... 0 + Integral Storage Thresh .... 2.500e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.028e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.006 sec +Total time needed ... 0.006 sec + +------------------------------- +INITIAL GUESS: EXTENDED HUECKEL +------------------------------- +EHT matrix was read from disk +EHT matrix was diagonalized +Initial density was built + ------------------ + INITIAL GUESS DONE + ------------------ + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8034163655 0.000000000000 0.04678624 0.00465114 0.3469338 0.7000 + 1 -33.8184142649 -0.014997899370 0.03960933 0.00459088 0.2615279 0.7000 + ***Turning on DIIS*** + 2 -33.8303740683 -0.011959803437 0.03446439 0.00395026 0.1902981 0.7000 + 3 -33.8425333707 -0.012159302378 0.03416851 0.00364999 0.1376724 0.7000 + 4 -33.8527480094 -0.010214638639 0.10423088 0.01072709 0.0978136 0.0000 + 5 -33.8658449949 -0.013096985585 0.01955374 0.00200201 0.0125753 0.0000 + 6 -33.8729201712 -0.007075176227 0.01652469 0.00178225 0.0078507 0.0000 + 7 -33.8701833303 0.002736840843 0.00867338 0.00094170 0.0037713 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 8 -33.86761403 0.0025692979 0.001460 0.001460 0.003908 0.000408 + 9 -33.86552568 0.0020883535 0.000527 0.001568 0.002294 0.000234 + 10 -33.86552843 -0.0000027462 0.000207 0.001168 0.001726 0.000192 + 11 -33.86552919 -0.0000007666 0.000027 0.000059 0.000101 0.000019 + 12 -33.86552921 -0.0000000196 0.000010 0.000032 0.000056 0.000010 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -33.86552921 Eh -921.52790 eV + +Components: +Nuclear Repulsion : 32.19583757 Eh 876.09328 eV +Electronic Energy : -66.06136679 Eh -1797.62118 eV +One Electron Energy: -121.92723760 Eh -3317.80881 eV +Two Electron Energy: 55.86587081 Eh 1520.18763 eV + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.2418e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.4462e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2570e-06 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.6816e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8050e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -1.843823 -50.1730 + 1 2.0000 -0.867997 -23.6194 + 2 2.0000 -0.380254 -10.3472 + 3 2.0000 -0.380240 -10.3468 + 4 2.0000 -0.339591 -9.2407 + 5 2.0000 -0.276646 -7.5279 + 6 2.0000 -0.228275 -6.2117 + 7 2.0000 -0.228274 -6.2117 + 8 2.0000 -0.196954 -5.3594 + 9 2.0000 -0.196952 -5.3593 + 10 2.0000 -0.158743 -4.3196 + 11 0.0000 0.177582 4.8322 + 12 0.0000 0.284775 7.7491 + 13 0.0000 0.323299 8.7974 + 14 0.0000 0.323316 8.7979 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.124749 + 1 Cl: -0.653931 + 2 H : 0.117103 + 3 H : 0.117026 + 4 H : 0.117061 + 5 F : -0.822008 +Sum of atomic charges: -1.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 1.559894 s : 1.559894 + pz : 0.906759 p : 2.315358 + px : 0.501741 + py : 0.906857 + 1 Cls : 2.004029 s : 2.004029 + pz : 2.000121 p : 5.649902 + px : 1.649591 + py : 2.000190 + 2 H s : 0.882897 s : 0.882897 + 3 H s : 0.882974 s : 0.882974 + 4 H s : 0.882939 s : 0.882939 + 5 F s : 1.990048 s : 1.990048 + pz : 1.999345 p : 5.831959 + px : 1.833237 + py : 1.999377 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.329639 + 1 Cl: -0.639830 + 2 H : 0.043686 + 3 H : 0.043629 + 4 H : 0.043654 + 5 F : -0.820777 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 1.194666 s : 1.194666 + pz : 0.975528 p : 2.475695 + px : 0.524537 + py : 0.975631 + 1 Cls : 1.993608 s : 1.993608 + pz : 1.999907 p : 5.646223 + px : 1.646340 + py : 1.999976 + 2 H s : 0.956314 s : 0.956314 + 3 H s : 0.956371 s : 0.956371 + 4 H s : 0.956346 s : 0.956346 + 5 F s : 1.989961 s : 1.989961 + pz : 1.999373 p : 5.830816 + px : 1.832037 + py : 1.999406 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 3.8753 4.0000 0.1247 3.4198 3.4198 -0.0000 + 1 Cl 7.6539 7.0000 -0.6539 0.5715 0.5715 0.0000 + 2 H 0.8829 1.0000 0.1171 0.9863 0.9863 -0.0000 + 3 H 0.8830 1.0000 0.1170 0.9863 0.9863 0.0000 + 4 H 0.8829 1.0000 0.1171 0.9863 0.9863 -0.0000 + 5 F 7.8220 7.0000 -0.8220 0.3253 0.3253 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 1-Cl) : 0.4902 B( 0-C , 2-H ) : 0.8886 B( 0-C , 3-H ) : 0.8887 +B( 0-C , 4-H ) : 0.8886 B( 0-C , 5-F ) : 0.2636 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.443 sec +Sum of individual times .... 0.195 sec ( 44.1%) + +Fock matrix formation .... 0.091 sec ( 20.6%) +Diagonalization .... 0.003 sec ( 0.7%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.020 sec ( 4.4%) +Initial guess .... 0.003 sec ( 0.7%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.073 sec ( 16.4%) +SOSCF solution .... 0.006 sec ( 1.3%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.865529214590 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : 0.005109514 0.000009860 -0.000072593 + 2 Cl : -0.000001000 0.000000669 -0.000001713 + 3 H : -0.000004978 -0.000000063 -0.000000362 + 4 H : 0.000005362 0.000000074 -0.000001689 + 5 H : 0.000000186 0.000000867 -0.000000412 + 6 F : -0.005109084 -0.000011407 0.000076768 + +Norm of the cartesian gradient ... 0.007226432 +RMS gradient ... 0.001703286 +MAX gradient ... 0.005109514 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.865529215 Eh +Current gradient norm .... 0.007226432 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + 0.013869133 0.052341127 0.052342641 0.111312836 0.178483070 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.01386913 and components: + 1. 0.00000000 + 2. -0.00513137 + 3. -0.00514089 + 4. -0.00513639 + 5. -0.49242961 + 6. -0.49251550 + 7. -0.51994867 + 8. -0.49247505 + 9. 0.01762678 + 10. -0.00631694 + 11. 0.01762756 + 12. -0.00631875 + 13. -0.00631498 + 14. -0.01760962 + 15. -0.01764499 + 16. -0.01762850 + 17. 0.01762877 + +Lambda that maximizes along the TS mode: 0.01436066 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00004037 step = 0.00004037 +In cycle 2: lambdaN = -0.00004037 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00004037 +Calculated stepsize too large ( 0.6530 > 0.3000). Scaled with 0.4595. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0349499659 RMS(Int)= 0.0715479050 + Iter 1: RMS(Cart)= 0.0004850679 RMS(Int)= 0.0005426299 + Iter 2: RMS(Cart)= 0.0000095736 RMS(Int)= 0.0000127106 + Iter 3: RMS(Cart)= 0.0000003428 RMS(Int)= 0.0000004040 + Iter 4: RMS(Cart)= 0.0000000118 RMS(Int)= 0.0000000132 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0009180921 0.0001000000 NO + MAX gradient 0.0028046942 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.1378356815 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0729 Max(Angles) 2.63 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0796 -0.000001 0.0000 2.0796 + 2. B(H 2,C 0) 1.0817 -0.000331 0.0071 1.0888 + 3. B(H 3,C 0) 1.0817 -0.000333 0.0071 1.0888 + 4. B(H 4,C 0) 1.0817 -0.000332 0.0071 1.0888 + 5. B(F 5,H 2) 2.2586 0.000870 0.0729 2.3316 0.49 + 6. B(F 5,H 3) 2.2591 0.000877 0.0729 2.3320 0.49 + 7. B(F 5,C 0) 2.1000 0.002805 0.0729 2.1729 0.52 + 8. B(F 5,H 4) 2.2589 0.000874 0.0729 2.3318 0.49 + 9. A(Cl 1,C 0,H 3) 96.03 0.000772 -2.63 93.40 + 10. A(H 2,C 0,H 3) 118.91 -0.000278 0.94 119.85 + 11. A(Cl 1,C 0,H 4) 96.04 0.000776 -2.63 93.40 + 12. A(H 2,C 0,H 4) 118.91 -0.000277 0.94 119.86 + 13. A(H 3,C 0,H 4) 118.90 -0.000279 0.94 119.85 + 14. A(H 2,C 0,F 5) 83.95 -0.000778 2.63 86.58 + 15. A(H 3,C 0,F 5) 83.98 -0.000774 2.63 86.61 + 16. A(H 4,C 0,F 5) 83.96 -0.000776 2.63 86.60 + 17. A(Cl 1,C 0,H 2) 96.04 0.000779 -2.63 93.41 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.001796 -0.439076 0.013215 + Cl 0.077581 -0.435168 -0.016107 + H -2.068853 -1.268155 0.711161 + H -2.094802 -0.628306 -1.051957 + H -2.076884 0.578855 0.383630 + F -4.153845 -0.443280 0.043968 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.782847 -0.829734 0.024973 + 1 Cl 7.0000 0 35.453 0.146606 -0.822348 -0.030437 + 2 H 1.0000 0 1.008 -3.909565 -2.396465 1.343899 + 3 H 1.0000 0 1.008 -3.958603 -1.187326 -1.987911 + 4 H 1.0000 0 1.008 -3.924742 1.093877 0.724956 + 5 F 7.0000 0 18.998 -7.849629 -0.837678 0.083087 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.079587377141 0.00000000 0.00000000 + H 1 2 0 1.085815962446 94.14315911 0.00000000 + H 1 2 3 1.085840787787 94.13696134 239.99910717 + H 1 2 3 1.085831101984 94.13997400 120.00556396 + F 1 2 3 2.152272464787 179.98839423 28.52655910 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.929850614356 0.00000000 0.00000000 + H 1 2 0 2.051894800863 94.14315911 0.00000000 + H 1 2 3 2.051941713958 94.13696134 239.99910717 + H 1 2 3 2.051923410444 94.13997400 120.00556396 + F 1 2 3 4.067205524028 179.98839423 28.52655910 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.050e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.002 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8639909006 0.000000000000 0.00267761 0.00039403 0.0061006 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -33.86405218 -0.0000612835 0.001690 0.001690 0.010428 0.001458 + 2 -33.86426414 -0.0002119589 0.001463 0.003827 0.005574 0.000732 + 3 -33.86429901 -0.0000348658 0.000494 0.001434 0.002131 0.000314 + 4 -33.86430277 -0.0000037618 0.000036 0.000087 0.000124 0.000020 + 5 -33.86430280 -0.0000000283 0.000019 0.000093 0.000131 0.000017 + 6 -33.86430281 -0.0000000068 0.000004 0.000007 0.000011 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -33.86430281 Eh -921.49453 eV + Last Energy change ... -1.1005e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8711e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.864302805737 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : -0.002325337 -0.000004543 0.000033329 + 2 Cl : -0.001272040 -0.000001774 0.000016353 + 3 H : 0.004450273 -0.002573764 0.002107960 + 4 H : 0.004382353 -0.000581368 -0.003389258 + 5 H : 0.004431844 0.003182265 0.001088445 + 6 F : -0.009667093 -0.000020816 0.000143171 + +Norm of the cartesian gradient ... 0.013905245 +RMS gradient ... 0.003277498 +MAX gradient ... 0.009667093 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.864302806 Eh +Current gradient norm .... 0.013905245 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + 0.013628306 0.052341128 0.052342642 0.111493535 0.166318937 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.01362831 and components: + 1. 0.04373807 + 2. 0.00429448 + 3. 0.00428656 + 4. 0.00429003 + 5. 0.51199395 + 6. 0.51184464 + 7. 0.42312345 + 8. 0.51191733 + 9. -0.07258092 + 10. 0.01992220 + 11. -0.07260006 + 12. 0.01993781 + 13. 0.01990403 + 14. 0.07263947 + 15. 0.07256362 + 16. 0.07260061 + 17. -0.07262273 + +Lambda that maximizes along the TS mode: 0.01598662 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00011622 step = 0.00011622 +In cycle 2: lambdaN = -0.00011622 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00011622 +Calculated stepsize too large ( 0.7643 > 0.3000). Scaled with 0.3925. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0351647026 RMS(Int)= 0.0692545954 + Iter 1: RMS(Cart)= 0.0010840087 RMS(Int)= 0.0011402029 + Iter 2: RMS(Cart)= 0.0000276741 RMS(Int)= 0.0000399537 + Iter 3: RMS(Cart)= 0.0000019938 RMS(Int)= 0.0000020933 + Iter 4: RMS(Cart)= 0.0000000701 RMS(Int)= 0.0000000877 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0012264089 0.0000050000 NO + RMS gradient 0.0018702452 0.0001000000 NO + MAX gradient 0.0035396405 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.1177488619 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0623 Max(Angles) 4.11 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0796 -0.001272 0.0265 2.1061 + 2. B(H 2,C 0) 1.0858 0.001642 0.0013 1.0871 + 3. B(H 3,C 0) 1.0858 0.001642 0.0013 1.0871 + 4. B(H 4,C 0) 1.0858 0.001642 0.0013 1.0871 + 5. B(F 5,H 2) 2.3394 0.003530 0.0623 2.4017 0.51 + 6. B(F 5,H 3) 2.3399 0.003540 0.0623 2.4022 0.51 + 7. B(F 5,C 0) 2.1523 0.000268 0.0623 2.2146 0.42 + 8. B(F 5,H 4) 2.3396 0.003535 0.0623 2.4019 0.51 + 9. A(Cl 1,C 0,H 3) 94.14 -0.001407 -4.11 90.03 + 10. A(H 2,C 0,H 3) 119.48 0.000348 1.12 120.60 + 11. A(Cl 1,C 0,H 4) 94.14 -0.001404 -4.11 90.03 + 12. A(H 2,C 0,H 4) 119.49 0.000348 1.12 120.61 + 13. A(H 3,C 0,H 4) 119.48 0.000349 1.12 120.59 + 14. A(H 2,C 0,F 5) 85.85 0.001402 4.11 89.96 + 15. A(H 3,C 0,F 5) 85.87 0.001407 4.11 89.98 + 16. A(H 4,C 0,F 5) 85.86 0.001404 4.11 89.97 + 17. A(Cl 1,C 0,H 2) 94.14 -0.001401 -4.11 90.03 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.029026 -0.439125 0.013593 + Cl 0.076842 -0.435175 -0.016083 + H -2.040722 -1.267269 0.710056 + H -2.066678 -0.628056 -1.051282 + H -2.048762 0.577887 0.382849 + F -4.210253 -0.443392 0.044776 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.834304 -0.829826 0.025688 + 1 Cl 7.0000 0 35.453 0.145211 -0.822361 -0.030392 + 2 H 1.0000 0 1.008 -3.856406 -2.394791 1.341812 + 3 H 1.0000 0 1.008 -3.905456 -1.186854 -1.986636 + 4 H 1.0000 0 1.008 -3.871600 1.092047 0.723480 + 5 F 7.0000 0 18.998 -7.956226 -0.837889 0.084615 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.106081588442 0.00000000 0.00000000 + H 1 2 0 1.082136737116 91.22111842 0.00000000 + H 1 2 3 1.082161210671 91.21770841 239.99907223 + H 1 2 3 1.082151445729 91.21941825 120.00603358 + F 1 2 3 2.181453957136 179.98743030 28.39918020 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.979917417849 0.00000000 0.00000000 + H 1 2 0 2.044942072605 91.22111842 0.00000000 + H 1 2 3 2.044988320922 91.21770841 239.99907223 + H 1 2 3 2.044969867854 91.21941825 120.00603358 + F 1 2 3 4.122350552746 179.98743030 28.39918020 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.038e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.005 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8607509190 0.000000000000 0.00381754 0.00051922 0.0147047 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -33.86088582 -0.0001348993 0.002836 0.002836 0.013657 0.001867 + 2 -33.86137744 -0.0004916176 0.003365 0.006188 0.007881 0.001187 + 3 -33.86149854 -0.0001210995 0.001569 0.005585 0.007236 0.001156 + 4 -33.86153549 -0.0000369538 0.000182 0.000613 0.000871 0.000099 + 5 -33.86153593 -0.0000004395 0.000067 0.000302 0.000437 0.000051 + 6 -33.86153600 -0.0000000686 0.000006 0.000013 0.000015 0.000003 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -33.86153600 Eh -921.41924 eV + Last Energy change ... -5.6153e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2414e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.861535997822 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : -0.006941157 -0.000012231 0.000096357 + 2 Cl : -0.002992275 -0.000005433 0.000041668 + 3 H : 0.009163963 -0.000985731 0.000713107 + 4 H : 0.009144320 -0.000211640 -0.001424142 + 5 H : 0.009160279 0.001251397 0.000316994 + 6 F : -0.017535129 -0.000036362 0.000256016 + +Norm of the cartesian gradient ... 0.024928284 +RMS gradient ... 0.005875653 +MAX gradient ... 0.017535129 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.861535998 Eh +Current gradient norm .... 0.024928284 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + 0.020044132 0.052341128 0.052342642 0.109582239 0.150915428 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.02004413 and components: + 1. -0.27699019 + 2. -0.00569982 + 3. -0.00569752 + 4. -0.00569870 + 5. -0.49105525 + 6. -0.49066989 + 7. -0.21776800 + 8. -0.49085409 + 9. 0.15883046 + 10. -0.02202438 + 11. 0.15888404 + 12. -0.02207264 + 13. -0.02196708 + 14. -0.15898194 + 15. -0.15879581 + 16. -0.15888459 + 17. 0.15894784 + +Lambda that maximizes along the TS mode: 0.02563585 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00048752 step = 0.00048752 +In cycle 2: lambdaN = -0.00048753 step = 0.00000001 +Lambda that minimizes along all other modes: -0.00048753 +Calculated stepsize too large ( 0.9983 > 0.3000). Scaled with 0.3005. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0345286890 RMS(Int)= 0.0667274029 + Iter 1: RMS(Cart)= 0.0016198667 RMS(Int)= 0.0016749392 + Iter 2: RMS(Cart)= 0.0000479178 RMS(Int)= 0.0000703935 + Iter 3: RMS(Cart)= 0.0000046372 RMS(Int)= 0.0000047111 + Iter 4: RMS(Cart)= 0.0000001515 RMS(Int)= 0.0000002160 + Iter 5: RMS(Cart)= 0.0000000130 RMS(Int)= 0.0000000132 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0027668079 0.0000050000 NO + RMS gradient 0.0035334478 0.0001000000 NO + MAX gradient 0.0063375106 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.0901530148 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0477 Max(Angles) 5.17 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.1061 -0.002993 0.0477 2.1538 0.28 + 2. B(H 2,C 0) 1.0821 -0.001599 0.0026 1.0847 + 3. B(H 3,C 0) 1.0822 -0.001600 0.0026 1.0847 + 4. B(H 4,C 0) 1.0822 -0.001599 0.0026 1.0847 + 5. B(F 5,H 2) 2.4142 0.006327 0.0477 2.4619 0.49 + 6. B(F 5,H 3) 2.4146 0.006338 0.0477 2.4623 0.49 + 7. B(F 5,C 0) 2.1815 0.000554 0.0477 2.2292 + 8. B(F 5,H 4) 2.4144 0.006332 0.0477 2.4621 0.49 + 9. A(Cl 1,C 0,H 3) 91.22 -0.003532 -5.17 86.05 + 10. A(H 2,C 0,H 3) 119.96 0.000260 0.76 120.72 + 11. A(Cl 1,C 0,H 4) 91.22 -0.003531 -5.17 86.05 + 12. A(H 2,C 0,H 4) 119.96 0.000260 0.76 120.72 + 13. A(H 3,C 0,H 4) 119.95 0.000260 0.76 120.71 + 14. A(H 2,C 0,F 5) 88.77 0.003528 5.17 93.93 + 15. A(H 3,C 0,F 5) 88.79 0.003534 5.17 93.96 + 16. A(H 4,C 0,F 5) 88.78 0.003531 5.17 93.95 + 17. A(Cl 1,C 0,H 2) 91.22 -0.003531 -5.17 86.06 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.070132 -0.439203 0.014174 + Cl 0.083439 -0.435163 -0.016175 + H -2.013837 -1.263447 0.706494 + H -2.039670 -0.627131 -1.046792 + H -2.021838 0.573297 0.380766 + F -4.256562 -0.443484 0.045442 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.911982 -0.829973 0.026784 + 1 Cl 7.0000 0 35.453 0.157677 -0.822338 -0.030566 + 2 H 1.0000 0 1.008 -3.805600 -2.387568 1.335081 + 3 H 1.0000 0 1.008 -3.854417 -1.185106 -1.978150 + 4 H 1.0000 0 1.008 -3.820721 1.083375 0.719544 + 5 F 7.0000 0 18.998 -8.043737 -0.838064 0.085874 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.153788509128 0.00000000 0.00000000 + H 1 2 0 1.077893683009 87.60797902 0.00000000 + H 1 2 3 1.077911137416 87.60436577 239.99896067 + H 1 2 3 1.077904855926 87.60615547 120.00760133 + F 1 2 3 2.186658336927 179.98713482 28.49270216 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 4.070070432638 0.00000000 0.00000000 + H 1 2 0 2.036923862370 87.60797902 0.00000000 + H 1 2 3 2.036956846420 87.60436577 239.99896067 + H 1 2 3 2.036944976124 87.60615547 120.00760133 + F 1 2 3 4.132185405247 179.98713482 28.49270216 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.021e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.005 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8556474387 0.000000000000 0.00545550 0.00077023 0.0216944 0.7000 + 1 -33.8559263238 -0.000278885149 0.00588598 0.00085441 0.0183782 0.7000 + ***Turning on DIIS*** + 2 -33.8561920978 -0.000265773992 0.01761760 0.00263082 0.0150826 0.0000 + 3 -33.8621321957 -0.005940097837 0.00950942 0.00152286 0.0058512 0.0000 + 4 -33.8615004563 0.000631739348 0.00585818 0.00094151 0.0028079 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -33.86087450 0.0006259534 0.001940 0.001940 0.003846 0.000570 + 6 -33.85737650 0.0034979993 0.000621 0.001926 0.002472 0.000301 + 7 -33.85738110 -0.0000045941 0.000271 0.001660 0.002088 0.000276 + 8 -33.85738255 -0.0000014562 0.000036 0.000080 0.000075 0.000014 + 9 -33.85738257 -0.0000000130 0.000011 0.000034 0.000047 0.000007 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -33.85738257 Eh -921.30622 eV + Last Energy change ... -1.6087e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2148e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.857382568539 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : -0.006410116 -0.000009689 0.000084476 + 2 Cl : -0.004959677 -0.000009033 0.000069214 + 3 H : 0.012917723 0.001444770 -0.001378958 + 4 H : 0.012976186 0.000350880 0.001646757 + 5 H : 0.012938727 -0.001720978 -0.000819866 + 6 F : -0.027462843 -0.000055949 0.000398378 + +Norm of the cartesian gradient ... 0.036512834 +RMS gradient ... 0.008606158 +MAX gradient ... 0.027462843 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.857382569 Eh +Current gradient norm .... 0.036512834 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + 0.015723863 0.052341127 0.052342641 0.110689092 0.144326789 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.01572386 and components: + 1. -0.46201694 + 2. -0.01158364 + 3. -0.01160416 + 4. -0.01159490 + 5. -0.39686877 + 6. -0.39676919 + 7. 0.02570723 + 8. -0.39681528 + 9. 0.22839353 + 10. 0.00557257 + 11. 0.22839546 + 12. 0.00548563 + 13. 0.00567583 + 14. -0.22840678 + 15. -0.22838749 + 16. -0.22839535 + 17. 0.22840062 + +Lambda that maximizes along the TS mode: 0.02495233 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00196104 step = 0.00196104 +In cycle 2: lambdaN = -0.00196156 step = 0.00000052 +In cycle 3: lambdaN = -0.00196156 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00196156 +Calculated stepsize too large ( 0.9531 > 0.3000). Scaled with 0.3148. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0384552442 RMS(Int)= 0.0723649263 + Iter 1: RMS(Cart)= 0.0027928640 RMS(Int)= 0.0028887283 + Iter 2: RMS(Cart)= 0.0001084082 RMS(Int)= 0.0001574481 + Iter 3: RMS(Cart)= 0.0000137766 RMS(Int)= 0.0000142073 + Iter 4: RMS(Cart)= 0.0000005385 RMS(Int)= 0.0000007859 + Iter 5: RMS(Cart)= 0.0000000683 RMS(Int)= 0.0000000703 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0041534293 0.0000050000 NO + RMS gradient 0.0055783231 0.0001000000 NO + MAX gradient 0.0090817331 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.0944284900 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0500 Max(Angles) 5.41 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.1538 -0.004960 0.0500 2.2038 0.46 + 2. B(H 2,C 0) 1.0779 -0.005595 0.0057 1.0836 + 3. B(H 3,C 0) 1.0779 -0.005602 0.0057 1.0836 + 4. B(H 4,C 0) 1.0779 -0.005599 0.0057 1.0836 + 5. B(F 5,H 2) 2.4777 0.009071 0.0500 2.5277 0.40 + 6. B(F 5,H 3) 2.4782 0.009082 0.0500 2.5281 0.40 + 7. B(F 5,C 0) 2.1867 0.002942 -0.0113 2.1754 + 8. B(F 5,H 4) 2.4780 0.009077 0.0500 2.5279 0.40 + 9. A(Cl 1,C 0,H 3) 87.60 -0.005051 -5.41 82.19 + 10. A(H 2,C 0,H 3) 119.83 -0.000729 -0.17 119.66 + 11. A(Cl 1,C 0,H 4) 87.61 -0.005049 -5.41 82.20 + 12. A(H 2,C 0,H 4) 119.83 -0.000727 -0.16 119.67 + 13. A(H 3,C 0,H 4) 119.82 -0.000731 -0.17 119.65 + 14. A(H 2,C 0,F 5) 92.38 0.005044 5.41 97.79 + 15. A(H 3,C 0,F 5) 92.41 0.005054 5.41 97.82 + 16. A(H 4,C 0,F 5) 92.39 0.005049 5.41 97.80 + 17. A(Cl 1,C 0,H 2) 87.61 -0.005048 -5.41 82.20 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.127849 -0.439314 0.014994 + Cl 0.075686 -0.435179 -0.016061 + H -1.981617 -1.260004 0.703181 + H -2.007342 -0.626281 -1.042876 + H -1.989585 0.569197 0.378774 + F -4.287893 -0.443549 0.045898 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -4.021052 -0.830184 0.028335 + 1 Cl 7.0000 0 35.453 0.143026 -0.822369 -0.030351 + 2 H 1.0000 0 1.008 -3.744714 -2.381063 1.328820 + 3 H 1.0000 0 1.008 -3.793326 -1.183500 -1.970751 + 4 H 1.0000 0 1.008 -3.759771 1.075627 0.715779 + 5 F 7.0000 0 18.998 -8.102943 -0.838185 0.086734 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.203757913868 0.00000000 0.00000000 + H 1 2 0 1.080979534747 82.82691111 0.00000000 + H 1 2 3 1.081003625770 82.82319489 239.99877343 + H 1 2 3 1.080994374463 82.82502620 120.01026333 + F 1 2 3 2.160269136901 179.98685974 28.55895708 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 4.164498922672 0.00000000 0.00000000 + H 1 2 0 2.042755277046 82.82691111 0.00000000 + H 1 2 3 2.042800802482 82.82319489 239.99877343 + H 1 2 3 2.042783320045 82.82502620 120.01026333 + F 1 2 3 4.082317044306 179.98685974 28.55895708 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.034e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.005 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8488308275 0.000000000000 0.00689849 0.00106210 0.0289396 0.7000 + 1 -33.8493378504 -0.000507022906 0.00744139 0.00119644 0.0245277 0.7000 + ***Turning on DIIS*** + 2 -33.8498285600 -0.000490709656 0.02230378 0.00371282 0.0201429 0.0000 + 3 -33.8596599946 -0.009831434612 0.01255756 0.00215750 0.0078539 0.0000 + 4 -33.8578422488 0.001817745837 0.00851154 0.00130206 0.0037624 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -33.85649112 0.0013511329 0.002651 0.002651 0.005626 0.000759 + 6 -33.85205435 0.0044367697 0.000854 0.002644 0.003468 0.000404 + 7 -33.85206250 -0.0000081506 0.000359 0.002145 0.003030 0.000352 + 8 -33.85206493 -0.0000024318 0.000053 0.000122 0.000150 0.000023 + 9 -33.85206496 -0.0000000316 0.000016 0.000051 0.000074 0.000012 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -33.85206496 Eh -921.16152 eV + Last Energy change ... -4.5457e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.1819e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.852064964717 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : -0.000655917 -0.000000563 0.000006657 + 2 Cl : -0.012158895 -0.000022509 0.000170640 + 3 H : 0.017470219 0.001320540 -0.001333863 + 4 H : 0.017527153 0.000331452 0.001411852 + 5 H : 0.017491437 -0.001548777 -0.000829029 + 6 F : -0.039673997 -0.000080142 0.000573743 + +Norm of the cartesian gradient ... 0.051475552 +RMS gradient ... 0.012132904 +MAX gradient ... 0.039673997 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.852064965 Eh +Current gradient norm .... 0.051475552 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + 0.002972188 0.052341127 0.052342641 0.120316590 0.138160109 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.00297219 and components: + 1. -0.55105320 + 2. -0.02464643 + 3. -0.02467868 + 4. -0.02466349 + 5. -0.26020426 + 6. -0.26006763 + 7. 0.24164696 + 8. -0.26013291 + 9. 0.26366661 + 10. 0.07299979 + 11. 0.26366584 + 12. 0.07289168 + 13. 0.07312520 + 14. -0.26368325 + 15. -0.26365209 + 16. -0.26366624 + 17. 0.26366911 + +Lambda that maximizes along the TS mode: 0.01379159 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00625079 step = 0.00625079 +In cycle 2: lambdaN = -0.00626594 step = 0.00001516 +In cycle 3: lambdaN = -0.00626594 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00626594 +Calculated stepsize too large ( 0.8946 > 0.3000). Scaled with 0.3353. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0391036973 RMS(Int)= 0.0738139094 + Iter 1: RMS(Cart)= 0.0030706616 RMS(Int)= 0.0033398672 + Iter 2: RMS(Cart)= 0.0001449256 RMS(Int)= 0.0001914005 + Iter 3: RMS(Cart)= 0.0000169157 RMS(Int)= 0.0000196649 + Iter 4: RMS(Cart)= 0.0000009374 RMS(Int)= 0.0000010711 + Iter 5: RMS(Cart)= 0.0000000894 RMS(Int)= 0.0000001122 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0053176038 0.0000050000 NO + RMS gradient 0.0078351821 0.0001000000 NO + MAX gradient 0.0126475125 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.1006036986 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0532 Max(Angles) 5.32 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.2038 -0.012160 0.0532 2.2570 0.55 + 2. B(H 2,C 0) 1.0810 -0.006223 0.0078 1.0888 + 3. B(H 3,C 0) 1.0810 -0.006230 0.0078 1.0888 + 4. B(H 4,C 0) 1.0810 -0.006227 0.0078 1.0888 + 5. B(F 5,H 2) 2.5333 0.012636 0.0382 2.5715 0.26 + 6. B(F 5,H 3) 2.5337 0.012648 0.0381 2.5719 0.26 + 7. B(F 5,C 0) 2.1603 0.005319 -0.0532 2.1070 + 8. B(F 5,H 4) 2.5335 0.012642 0.0382 2.5717 0.26 + 9. A(Cl 1,C 0,H 3) 82.82 -0.006449 -5.31 77.51 0.26 + 10. A(H 2,C 0,H 3) 118.46 -0.002726 -1.43 117.04 + 11. A(Cl 1,C 0,H 4) 82.83 -0.006448 -5.31 77.51 0.26 + 12. A(H 2,C 0,H 4) 118.47 -0.002721 -1.42 117.05 + 13. A(H 3,C 0,H 4) 118.45 -0.002732 -1.43 117.02 + 14. A(H 2,C 0,F 5) 97.16 0.006442 5.32 102.48 0.26 + 15. A(H 3,C 0,F 5) 97.19 0.006453 5.31 102.50 0.26 + 16. A(H 4,C 0,F 5) 97.18 0.006447 5.31 102.49 0.26 + 17. A(Cl 1,C 0,H 2) 82.83 -0.006445 -5.31 77.51 0.26 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.193377 -0.439447 0.015941 + Cl 0.063389 -0.435198 -0.015902 + H -1.950982 -1.253727 0.697513 + H -1.976544 -0.624790 -1.035271 + H -1.958907 0.561599 0.375550 + F -4.302180 -0.443568 0.046078 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -4.144882 -0.830434 0.030125 + 1 Cl 7.0000 0 35.453 0.119789 -0.822404 -0.030050 + 2 H 1.0000 0 1.008 -3.686821 -2.369201 1.318108 + 3 H 1.0000 0 1.008 -3.735126 -1.180682 -1.956378 + 4 H 1.0000 0 1.008 -3.701797 1.061269 0.709687 + 5 F 7.0000 0 18.998 -8.129943 -0.838222 0.087075 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.256995098250 0.00000000 0.00000000 + H 1 2 0 1.089195966613 77.74360927 0.00000000 + H 1 2 3 1.089227028510 77.74009544 239.99858095 + H 1 2 3 1.089214506759 77.74189115 120.01297759 + F 1 2 3 2.109022593150 179.98886296 28.32968911 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 4.265102621296 0.00000000 0.00000000 + H 1 2 0 2.058282083070 77.74360927 0.00000000 + H 1 2 3 2.058340781549 77.74009544 239.99858095 + H 1 2 3 2.058317118869 77.74189115 120.01297759 + F 1 2 3 3.985475111305 179.98886296 28.32968911 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.063e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.004 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8432969588 0.000000000000 0.00692195 0.00122885 0.0316553 0.7000 + 1 -33.8439448409 -0.000647882111 0.00762192 0.00139319 0.0268075 0.7000 + ***Turning on DIIS*** + 2 -33.8445735401 -0.000628699149 0.02520316 0.00431713 0.0219852 0.0000 + 3 -33.8567040939 -0.012130553786 0.01563882 0.00238533 0.0084717 0.0000 + 4 -33.8534843115 0.003219782415 0.01051997 0.00139789 0.0042621 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -33.85152270 0.0019616143 0.002441 0.002441 0.006677 0.000790 + 6 -33.84736092 0.0041617775 0.000865 0.002691 0.004084 0.000420 + 7 -33.84736996 -0.0000090378 0.000355 0.002141 0.003552 0.000364 + 8 -33.84737267 -0.0000027103 0.000043 0.000103 0.000181 0.000029 + 9 -33.84737271 -0.0000000463 0.000016 0.000052 0.000085 0.000017 + 10 -33.84737272 -0.0000000079 0.000004 0.000006 0.000013 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -33.84737272 Eh -921.03384 eV + Last Energy change ... -2.7541e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.7667e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.847372722294 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : 0.006876892 0.000011058 -0.000093815 + 2 Cl : -0.020429937 -0.000038167 0.000287549 + 3 H : 0.022231921 -0.000025326 -0.000264789 + 4 H : 0.022247712 0.000034300 -0.000396967 + 5 H : 0.022240759 0.000124312 -0.000297613 + 6 F : -0.053167348 -0.000106176 0.000765634 + +Norm of the cartesian gradient ... 0.069111036 +RMS gradient ... 0.016289627 +MAX gradient ... 0.053167348 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.847372722 Eh +Current gradient norm .... 0.069111036 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + -0.006848408 0.052341125 0.052342639 0.125544155 0.137701238 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00684841 and components: + 1. -0.53887036 + 2. -0.03781822 + 3. -0.03784814 + 4. -0.03783383 + 5. -0.12991057 + 6. -0.12953383 + 7. 0.38770543 + 8. -0.12971529 + 9. 0.26998449 + 10. 0.14961594 + 11. 0.26998820 + 12. 0.14955367 + 13. 0.14968236 + 14. -0.27008203 + 15. -0.26990276 + 16. -0.26998859 + 17. 0.27000070 + +Lambda that maximizes along the TS mode: 0.00288568 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.01149962 step = 0.01149962 +In cycle 2: lambdaN = -0.01158127 step = 0.00008165 +In cycle 3: lambdaN = -0.01158127 step = 0.00000000 +Lambda that minimizes along all other modes: -0.01158127 +Calculated stepsize too large ( 0.5032 > 0.3000). Scaled with 0.5962. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0331891856 RMS(Int)= 0.0731935878 + Iter 1: RMS(Cart)= 0.0014691208 RMS(Int)= 0.0016561520 + Iter 2: RMS(Cart)= 0.0000534753 RMS(Int)= 0.0000655990 + Iter 3: RMS(Cart)= 0.0000037825 RMS(Int)= 0.0000048115 + Iter 4: RMS(Cart)= 0.0000001809 RMS(Int)= 0.0000001849 + Iter 5: RMS(Cart)= 0.0000000090 RMS(Int)= 0.0000000130 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0046922424 0.0000050000 NO + RMS gradient 0.0101365811 0.0001000000 NO + MAX gradient 0.0204319957 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.1788572036 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0946 Max(Angles) 3.73 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.2570 -0.020432 0.0946 2.3516 0.54 + 2. B(H 2,C 0) 1.0892 -0.004998 0.0100 1.0992 + 3. B(H 3,C 0) 1.0892 -0.005004 0.0100 1.0992 + 4. B(H 4,C 0) 1.0892 -0.005001 0.0100 1.0992 + 5. B(F 5,H 2) 2.5708 0.016394 -0.0131 2.5577 + 6. B(F 5,H 3) 2.5711 0.016406 -0.0132 2.5579 + 7. B(F 5,C 0) 2.1090 0.008388 -0.0853 2.0237 0.39 + 8. B(F 5,H 4) 2.5710 0.016400 -0.0131 2.5578 + 9. A(Cl 1,C 0,H 3) 77.74 -0.007126 -3.73 74.01 0.27 + 10. A(H 2,C 0,H 3) 115.62 -0.004917 -2.01 113.61 + 11. A(Cl 1,C 0,H 4) 77.74 -0.007124 -3.73 74.01 0.27 + 12. A(H 2,C 0,H 4) 115.63 -0.004908 -2.01 113.62 + 13. A(H 3,C 0,H 4) 115.61 -0.004928 -2.01 113.60 + 14. A(H 2,C 0,F 5) 102.25 0.007118 3.73 105.98 0.27 + 15. A(H 3,C 0,F 5) 102.27 0.007129 3.73 106.00 0.27 + 16. A(H 4,C 0,F 5) 102.26 0.007124 3.73 105.99 0.27 + 17. A(Cl 1,C 0,H 2) 77.74 -0.007121 -3.73 74.01 0.27 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.257245 -0.439581 0.016879 + Cl 0.094157 -0.435126 -0.016376 + H -1.945979 -1.248980 0.693473 + H -1.971464 -0.623704 -1.029207 + H -1.953896 0.555769 0.373384 + F -4.284173 -0.443509 0.045756 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -4.265576 -0.830687 0.031897 + 1 Cl 7.0000 0 35.453 0.177932 -0.822268 -0.030946 + 2 H 1.0000 0 1.008 -3.677367 -2.360230 1.310474 + 3 H 1.0000 0 1.008 -3.725528 -1.178629 -1.944919 + 4 H 1.0000 0 1.008 -3.692328 1.050251 0.705594 + 5 F 7.0000 0 18.998 -8.095913 -0.838111 0.086467 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.351642253942 0.00000000 0.00000000 + H 1 2 0 1.099905996272 74.16474576 0.00000000 + H 1 2 3 1.099940155642 74.16187251 239.99853399 + H 1 2 3 1.099926164369 74.16347266 120.01358212 + F 1 2 3 2.027136906849 179.99354948 27.24554277 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 4.443959824908 0.00000000 0.00000000 + H 1 2 0 2.078521106012 74.16474576 0.00000000 + H 1 2 3 2.078585657866 74.16187251 239.99853399 + H 1 2 3 2.078559218191 74.16347266 120.01358212 + F 1 2 3 3.830733589909 179.99354948 27.24554277 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.102e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.002 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8472376444 0.000000000000 0.00963753 0.00139293 0.0294848 0.7000 + 1 -33.8479561450 -0.000718500638 0.01186830 0.00159896 0.0248502 0.7000 + ***Turning on DIIS*** + 2 -33.8486540867 -0.000697941658 0.03833025 0.00493286 0.0202314 0.0000 + 3 -33.8643594728 -0.015705386159 0.02034473 0.00236037 0.0080165 0.0000 + 4 -33.8593959443 0.004963528570 0.01340419 0.00143890 0.0052395 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -33.85602595 0.0033699913 0.002428 0.002428 0.008087 0.000812 + 6 -33.85158892 0.0044370333 0.000934 0.002950 0.004892 0.000445 + 7 -33.85159910 -0.0000101797 0.000393 0.002416 0.004285 0.000393 + 8 -33.85160221 -0.0000031078 0.000053 0.000103 0.000197 0.000033 + 9 -33.85160226 -0.0000000563 0.000023 0.000059 0.000127 0.000020 + 10 -33.85160227 -0.0000000111 0.000005 0.000009 0.000020 0.000003 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -33.85160227 Eh -921.14893 eV + Last Energy change ... -3.9527e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1857e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.851602274926 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : 0.018175431 0.000029959 -0.000247254 + 2 Cl : -0.019944374 -0.000037550 0.000281397 + 3 H : 0.023379586 -0.003217930 0.002403680 + 4 H : 0.023293263 -0.000690948 -0.004522112 + 5 H : 0.023356438 0.004050465 0.001107512 + 6 F : -0.068260344 -0.000133995 0.000976776 + +Norm of the cartesian gradient ... 0.084131507 +RMS gradient ... 0.019829986 +MAX gradient ... 0.068260344 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.851602275 Eh +Current gradient norm .... 0.084131507 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + -0.026277573 0.052341118 0.052342631 0.110852280 0.132377521 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02627757 and components: + 1. -0.50198368 + 2. -0.04102693 + 3. -0.04103206 + 4. -0.04102931 + 5. 0.13716685 + 6. 0.13766844 + 7. 0.58430130 + 8. 0.13742696 + 9. 0.21860141 + 10. 0.13919728 + 11. 0.21861933 + 12. 0.13923101 + 13. 0.13914826 + 14. -0.21877687 + 15. -0.21847381 + 16. -0.21861954 + 17. 0.21864952 + +Lambda that maximizes along the TS mode: 0.00989135 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.01278410 step = 0.01278410 +In cycle 2: lambdaN = -0.01293960 step = 0.00015551 +In cycle 3: lambdaN = -0.01293962 step = 0.00000002 +In cycle 4: lambdaN = -0.01293962 step = 0.00000000 +Lambda that minimizes along all other modes: -0.01293962 +Calculated stepsize too large ( 0.6146 > 0.3000). Scaled with 0.4881. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0403037022 RMS(Int)= 0.0706648123 + Iter 1: RMS(Cart)= 0.0026305697 RMS(Int)= 0.0033391440 + Iter 2: RMS(Cart)= 0.0001720087 RMS(Int)= 0.0001705553 + Iter 3: RMS(Cart)= 0.0000109288 RMS(Int)= 0.0000163682 + Iter 4: RMS(Cart)= 0.0000011663 RMS(Int)= 0.0000013239 + Iter 5: RMS(Cart)= 0.0000000619 RMS(Int)= 0.0000000696 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0042295526 0.0000050000 NO + RMS gradient 0.0107743112 0.0001000000 NO + MAX gradient 0.0199463945 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.1373000249 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0727 Max(Angles) 5.19 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.3516 -0.019946 -0.0465 2.3051 0.50 + 2. B(H 2,C 0) 1.0999 -0.002214 -0.0057 1.0942 + 3. B(H 3,C 0) 1.0999 -0.002216 -0.0057 1.0942 + 4. B(H 4,C 0) 1.0999 -0.002215 -0.0057 1.0942 + 5. B(F 5,H 2) 2.5565 0.019607 -0.0178 2.5386 + 6. B(F 5,H 3) 2.5567 0.019615 -0.0178 2.5389 + 7. B(F 5,C 0) 2.0271 0.014711 0.0727 2.0998 0.58 + 8. B(F 5,H 4) 2.5566 0.019611 -0.0178 2.5387 + 9. A(Cl 1,C 0,H 3) 74.16 -0.004828 5.19 79.35 + 10. A(H 2,C 0,H 3) 112.85 -0.004123 3.38 116.23 + 11. A(Cl 1,C 0,H 4) 74.16 -0.004826 5.19 79.35 + 12. A(H 2,C 0,H 4) 112.86 -0.004111 3.38 116.24 + 13. A(H 3,C 0,H 4) 112.83 -0.004138 3.38 116.21 + 14. A(H 2,C 0,F 5) 105.83 0.004822 -5.19 100.64 + 15. A(H 3,C 0,F 5) 105.84 0.004829 -5.19 100.65 + 16. A(H 4,C 0,F 5) 105.84 0.004825 -5.19 100.65 + 17. A(Cl 1,C 0,H 2) 74.16 -0.004822 5.19 79.36 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.189569 -0.439449 0.015914 + Cl 0.115300 -0.435085 -0.016675 + H -1.974560 -1.261511 0.704375 + H -2.000430 -0.626615 -1.044864 + H -1.982594 0.571043 0.379366 + F -4.286746 -0.443514 0.045794 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -4.137686 -0.830438 0.030073 + 1 Cl 7.0000 0 35.453 0.217885 -0.822191 -0.031512 + 2 H 1.0000 0 1.008 -3.731378 -2.383910 1.331077 + 3 H 1.0000 0 1.008 -3.780265 -1.184131 -1.974507 + 4 H 1.0000 0 1.008 -3.746560 1.079115 0.716898 + 5 F 7.0000 0 18.998 -8.100776 -0.838120 0.086538 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.305103352057 0.00000000 0.00000000 + H 1 2 0 1.093614552746 79.26537597 0.00000000 + H 1 2 3 1.093642892834 79.26214725 239.99867781 + H 1 2 3 1.093631743323 79.26385160 120.01176446 + F 1 2 3 2.097393617873 179.99329909 27.56974220 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 4.356014045772 0.00000000 0.00000000 + H 1 2 0 2.066632000762 79.26537597 0.00000000 + H 1 2 3 2.066685555765 79.26214725 239.99867781 + H 1 2 3 2.066664486243 79.26385160 120.01176446 + F 1 2 3 3.963499532813 179.99329909 27.56974220 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.089e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.005 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8489279074 0.000000000000 0.00780122 0.00128418 0.0311626 0.7000 + 1 -33.8495947105 -0.000666803073 0.00909294 0.00144006 0.0263112 0.7000 + ***Turning on DIIS*** + 2 -33.8502311035 -0.000636393059 0.02843067 0.00439273 0.0214850 0.0000 + 3 -33.8434679289 0.006763174629 0.01592442 0.00219888 0.0079902 0.0000 + 4 -33.8474540740 -0.003986145089 0.01071142 0.00131218 0.0043226 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -33.84911691 -0.0016628320 0.002245 0.002245 0.006982 0.000776 + 6 -33.85290448 -0.0037875713 0.000871 0.002723 0.004353 0.000421 + 7 -33.85291368 -0.0000092020 0.000372 0.002290 0.003923 0.000382 + 8 -33.85291656 -0.0000028851 0.000039 0.000088 0.000150 0.000025 + 9 -33.85291660 -0.0000000363 0.000014 0.000048 0.000072 0.000014 + 10 -33.85291661 -0.0000000061 0.000003 0.000005 0.000011 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -33.85291661 Eh -921.18469 eV + Last Energy change ... -2.0994e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.6586e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.852916607070 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : 0.010916790 0.000017272 -0.000146998 + 2 Cl : -0.010204193 -0.000018994 0.000143372 + 3 H : 0.017942478 -0.004151524 0.003258976 + 4 H : 0.017824623 -0.000914222 -0.005634158 + 5 H : 0.017908941 0.005174433 0.001599951 + 6 F : -0.054388639 -0.000106965 0.000778857 + +Norm of the cartesian gradient ... 0.065055644 +RMS gradient ... 0.015333762 +MAX gradient ... 0.054388639 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.852916607 Eh +Current gradient norm .... 0.065055644 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + -0.016557171 0.052341102 0.052342615 0.090407609 0.134319268 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.01655717 and components: + 1. -0.53030007 + 2. -0.05006644 + 3. -0.05007948 + 4. -0.05007341 + 5. 0.06718512 + 6. 0.06754793 + 7. 0.51819025 + 8. 0.06737320 + 9. 0.23193146 + 10. 0.18828776 + 11. 0.23193472 + 12. 0.18830193 + 13. 0.18826021 + 14. -0.23203547 + 15. -0.23184303 + 16. -0.23193529 + 17. 0.23194763 + +Lambda that maximizes along the TS mode: 0.00391572 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00963377 step = 0.00963377 +In cycle 2: lambdaN = -0.00973456 step = 0.00010078 +In cycle 3: lambdaN = -0.00973457 step = 0.00000001 +Lambda that minimizes along all other modes: -0.00973457 +Calculated stepsize too large ( 0.5371 > 0.3000). Scaled with 0.5586. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0398382519 RMS(Int)= 0.0707664947 + Iter 1: RMS(Cart)= 0.0028737374 RMS(Int)= 0.0034116604 + Iter 2: RMS(Cart)= 0.0001727034 RMS(Int)= 0.0001759313 + Iter 3: RMS(Cart)= 0.0000122721 RMS(Int)= 0.0000171340 + Iter 4: RMS(Cart)= 0.0000012536 RMS(Int)= 0.0000013279 + Iter 5: RMS(Cart)= 0.0000000583 RMS(Int)= 0.0000000745 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0013143321 0.0000050000 NO + RMS gradient 0.0078977625 0.0001000000 NO + MAX gradient 0.0157466745 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.0951886442 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0504 Max(Angles) 4.90 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.3051 -0.010205 -0.0504 2.2547 0.53 + 2. B(H 2,C 0) 1.0936 -0.000498 -0.0075 1.0862 + 3. B(H 3,C 0) 1.0936 -0.000501 -0.0075 1.0862 + 4. B(H 4,C 0) 1.0936 -0.000499 -0.0075 1.0862 + 5. B(F 5,H 2) 2.5395 0.015739 -0.0349 2.5046 + 6. B(F 5,H 3) 2.5397 0.015747 -0.0349 2.5048 + 7. B(F 5,C 0) 2.0974 0.011601 0.0459 2.1433 0.52 + 8. B(F 5,H 4) 2.5396 0.015743 -0.0349 2.5047 + 9. A(Cl 1,C 0,H 3) 79.26 -0.003297 4.90 84.16 + 10. A(H 2,C 0,H 3) 116.61 -0.002022 4.16 120.78 + 11. A(Cl 1,C 0,H 4) 79.26 -0.003294 4.90 84.17 + 12. A(H 2,C 0,H 4) 116.62 -0.002013 4.16 120.79 + 13. A(H 3,C 0,H 4) 116.60 -0.002033 4.17 120.77 + 14. A(H 2,C 0,F 5) 100.73 0.003291 -4.90 95.83 + 15. A(H 3,C 0,F 5) 100.74 0.003297 -4.90 95.84 + 16. A(H 4,C 0,F 5) 100.74 0.003294 -4.90 95.83 + 17. A(Cl 1,C 0,H 2) 79.27 -0.003291 4.90 84.17 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.123093 -0.439326 0.014981 + Cl 0.131409 -0.435047 -0.016921 + H -2.006457 -1.267792 0.710072 + H -2.032556 -0.628108 -1.052409 + H -2.014568 0.578617 0.382615 + F -4.273335 -0.443475 0.045571 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -4.012064 -0.830205 0.028310 + 1 Cl 7.0000 0 35.453 0.248328 -0.822120 -0.031975 + 2 H 1.0000 0 1.008 -3.791654 -2.395779 1.341842 + 3 H 1.0000 0 1.008 -3.840974 -1.186951 -1.988764 + 4 H 1.0000 0 1.008 -3.806982 1.093428 0.723038 + 5 F 7.0000 0 18.998 -8.075434 -0.838046 0.086116 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.254731691043 0.00000000 0.00000000 + H 1 2 0 1.087709351131 84.44895305 0.00000000 + H 1 2 3 1.087730216760 84.44617204 239.99877414 + H 1 2 3 1.087722540577 84.44761037 120.01024646 + F 1 2 3 2.150464410330 179.99529233 27.17283230 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 4.260825401544 0.00000000 0.00000000 + H 1 2 0 2.055472786943 84.44895305 0.00000000 + H 1 2 3 2.055512217268 84.44617204 239.99877414 + H 1 2 3 2.055497711384 84.44761037 120.01024646 + F 1 2 3 4.063788796268 179.99529233 27.17283230 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.070e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.004 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8518707014 0.000000000000 0.00666611 0.00122115 0.0316194 0.7000 + 1 -33.8525041221 -0.000633420669 0.00780305 0.00137715 0.0267358 0.7000 + ***Turning on DIIS*** + 2 -33.8531150740 -0.000610951973 0.02554570 0.00424682 0.0218834 0.0000 + 3 -33.8461520676 0.006963006474 0.01508691 0.00232578 0.0083185 0.0000 + 4 -33.8494511793 -0.003299111727 0.01026925 0.00140738 0.0043956 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -33.85104341 -0.0015922317 0.002762 0.002762 0.006742 0.000835 + 6 -33.85580995 -0.0047665352 0.000949 0.002945 0.004189 0.000451 + 7 -33.85582013 -0.0000101851 0.000406 0.002464 0.003734 0.000405 + 8 -33.85582328 -0.0000031455 0.000057 0.000129 0.000147 0.000023 + 9 -33.85582331 -0.0000000341 0.000017 0.000053 0.000071 0.000012 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -33.85582332 Eh -921.26379 eV + Last Energy change ... -4.5328e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0499e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.855823315456 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : 0.003749149 0.000004224 -0.000046410 + 2 Cl : -0.000224353 -0.000000039 0.000002129 + 3 H : 0.012440104 -0.003674493 0.002928389 + 4 H : 0.012332145 -0.000814772 -0.004928678 + 5 H : 0.012408387 0.004564616 0.001462993 + 6 F : -0.040705432 -0.000079536 0.000581578 + +Norm of the cartesian gradient ... 0.046927610 +RMS gradient ... 0.011060944 +MAX gradient ... 0.040705432 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.855823315 Eh +Current gradient norm .... 0.046927610 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + -0.015974001 0.052341060 0.052342575 0.074552923 0.137351897 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.01597400 and components: + 1. -0.60013306 + 2. -0.04143021 + 3. -0.04143624 + 4. -0.04143341 + 5. -0.02523058 + 6. -0.02496222 + 7. 0.46459857 + 8. -0.02509048 + 9. 0.24713089 + 10. 0.12978431 + 11. 0.24712063 + 12. 0.12977093 + 13. 0.12978877 + 14. -0.24718578 + 15. -0.24706296 + 16. -0.24712110 + 17. 0.24711834 + +Lambda that maximizes along the TS mode: 0.00001856 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00610304 step = 0.00610304 +In cycle 2: lambdaN = -0.00614068 step = 0.00003763 +In cycle 3: lambdaN = -0.00614068 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00614068 +The final length of the internal step .... 0.2765 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0670634936 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0346080933 RMS(Int)= 0.0662752790 + Iter 1: RMS(Cart)= 0.0005790784 RMS(Int)= 0.0007088933 + Iter 2: RMS(Cart)= 0.0000150032 RMS(Int)= 0.0000170602 + Iter 3: RMS(Cart)= 0.0000005962 RMS(Int)= 0.0000007872 + Iter 4: RMS(Cart)= 0.0000000210 RMS(Int)= 0.0000000214 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0029067084 0.0000050000 NO + RMS gradient 0.0054967625 0.0001000000 NO + MAX gradient 0.0116310672 0.0003000000 NO + RMS step 0.0670634936 0.0020000000 NO + MAX step 0.1389244686 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0735 Max(Angles) 2.12 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.2547 -0.000224 0.0023 2.2570 0.60 + 2. B(H 2,C 0) 1.0877 -0.000017 -0.0003 1.0874 + 3. B(H 3,C 0) 1.0877 -0.000020 -0.0003 1.0874 + 4. B(H 4,C 0) 1.0877 -0.000018 -0.0003 1.0874 + 5. B(F 5,H 2) 2.5020 0.011627 -0.0733 2.4287 + 6. B(F 5,H 3) 2.5021 0.011631 -0.0735 2.4286 + 7. B(F 5,C 0) 2.1505 0.009257 -0.0463 2.1042 0.46 + 8. B(F 5,H 4) 2.5021 0.011629 -0.0734 2.4286 + 9. A(Cl 1,C 0,H 3) 84.45 -0.001875 2.11 86.56 + 10. A(H 2,C 0,H 3) 119.08 -0.000619 1.78 120.86 + 11. A(Cl 1,C 0,H 4) 84.45 -0.001873 2.11 86.56 + 12. A(H 2,C 0,H 4) 119.09 -0.000612 1.78 120.87 + 13. A(H 3,C 0,H 4) 119.06 -0.000627 1.78 120.85 + 14. A(H 2,C 0,F 5) 95.55 0.001871 -2.11 93.44 + 15. A(H 3,C 0,F 5) 95.56 0.001874 -2.12 93.44 + 16. A(H 4,C 0,F 5) 95.55 0.001873 -2.11 93.44 + 17. A(Cl 1,C 0,H 2) 84.45 -0.001869 2.11 86.56 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.109853 -0.439313 0.014826 + Cl 0.146939 -0.434995 -0.017200 + H -2.034747 -1.270575 0.712807 + H -2.061045 -0.628810 -1.055478 + H -2.042943 0.581890 0.384290 + F -4.216952 -0.443326 0.044664 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.987043 -0.830181 0.028018 + 1 Cl 7.0000 0 35.453 0.277674 -0.822022 -0.032503 + 2 H 1.0000 0 1.008 -3.845114 -2.401039 1.347010 + 3 H 1.0000 0 1.008 -3.894811 -1.188280 -1.994565 + 4 H 1.0000 0 1.008 -3.860602 1.099613 0.726203 + 5 F 7.0000 0 18.998 -7.968884 -0.837765 0.084403 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.257022809505 0.00000000 0.00000000 + H 1 2 0 1.088032951872 86.64869959 0.00000000 + H 1 2 3 1.088045694128 86.64753363 239.99890989 + H 1 2 3 1.088041926031 86.64821672 120.00786388 + F 1 2 3 2.107314468048 179.99818303 214.79266830 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 4.265154987978 0.00000000 0.00000000 + H 1 2 0 2.056084303719 86.64869959 0.00000000 + H 1 2 3 2.056108383094 86.64753363 239.99890989 + H 1 2 3 2.056101262424 86.64821672 120.00786388 + F 1 2 3 3.982247222660 179.99818303 214.79266830 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.073e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.105 sec +Total time needed ... 0.106 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8608356649 0.000000000000 0.00232459 0.00039423 0.0072905 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -33.86090342 -0.0000677562 0.002160 0.002160 0.008451 0.001438 + 2 -33.86114080 -0.0002373800 0.002254 0.004267 0.004864 0.000738 + 3 -33.86118374 -0.0000429423 0.000865 0.002605 0.003180 0.000405 + 4 -33.86119063 -0.0000068819 0.000119 0.000349 0.000435 0.000061 + 5 -33.86119080 -0.0000001775 0.000055 0.000280 0.000378 0.000044 + 6 -33.86119084 -0.0000000400 0.000007 0.000017 0.000028 0.000004 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -33.86119084 Eh -921.40985 eV + Last Energy change ... -5.6119e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5774e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.861190843415 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : 0.013269538 0.000022474 -0.000181061 + 2 Cl : 0.002997510 0.000006082 -0.000043549 + 3 H : 0.007069317 -0.004447936 0.003647675 + 4 H : 0.006928182 -0.001000137 -0.005831679 + 5 H : 0.007025379 0.005490237 0.001881493 + 6 F : -0.037289927 -0.000070719 0.000527121 + +Norm of the cartesian gradient ... 0.042720423 +RMS gradient ... 0.010069300 +MAX gradient ... 0.037289927 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.861190843 Eh +Current gradient norm .... 0.042720423 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + -0.020761652 0.020426475 0.052341207 0.052342739 0.142259785 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02076165 and components: + 1. -0.52597095 + 2. -0.03442009 + 3. -0.03438402 + 4. -0.03440150 + 5. 0.22285383 + 6. 0.22398940 + 7. 0.60097241 + 8. 0.22343920 + 9. 0.17488531 + 10. 0.09189883 + 11. 0.17489833 + 12. 0.09194725 + 13. 0.09183368 + 14. -0.17520154 + 15. -0.17460740 + 16. -0.17489495 + 17. 0.17492030 + +Lambda that maximizes along the TS mode: 0.00662817 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00699873 step = 0.00699873 +In cycle 2: lambdaN = -0.00769786 step = 0.00069913 +In cycle 3: lambdaN = -0.00770168 step = 0.00000382 +In cycle 4: lambdaN = -0.00770168 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00770168 +Calculated stepsize too large ( 0.6073 > 0.3000). Scaled with 0.4940. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0357821215 RMS(Int)= 0.0713123849 + Iter 1: RMS(Cart)= 0.0027598218 RMS(Int)= 0.0028880609 + Iter 2: RMS(Cart)= 0.0001061186 RMS(Int)= 0.0001399066 + Iter 3: RMS(Cart)= 0.0000124916 RMS(Int)= 0.0000133511 + Iter 4: RMS(Cart)= 0.0000005415 RMS(Int)= 0.0000006598 + Iter 5: RMS(Cart)= 0.0000000548 RMS(Int)= 0.0000000603 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0053675280 0.0000050000 NO + RMS gradient 0.0050907187 0.0001000000 NO + MAX gradient 0.0123383932 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.1481951697 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0784 Max(Angles) 4.71 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.2570 0.002998 -0.0784 2.1786 0.53 + 2. B(H 2,C 0) 1.0880 0.001584 -0.0088 1.0792 + 3. B(H 3,C 0) 1.0880 0.001581 -0.0088 1.0793 + 4. B(H 4,C 0) 1.0880 0.001583 -0.0088 1.0793 + 5. B(F 5,H 2) 2.4275 0.009303 -0.0319 2.3956 + 6. B(F 5,H 3) 2.4275 0.009300 -0.0318 2.3957 + 7. B(F 5,C 0) 2.1073 0.012338 0.0514 2.1587 0.60 + 8. B(F 5,H 4) 2.4275 0.009302 -0.0318 2.3957 + 9. A(Cl 1,C 0,H 3) 86.65 0.001413 4.71 91.36 + 10. A(H 2,C 0,H 3) 119.66 0.000285 2.65 122.31 + 11. A(Cl 1,C 0,H 4) 86.65 0.001416 4.71 91.36 + 12. A(H 2,C 0,H 4) 119.67 0.000291 2.65 122.31 + 13. A(H 3,C 0,H 4) 119.65 0.000279 2.65 122.30 + 14. A(H 2,C 0,F 5) 93.35 -0.001415 -4.71 88.64 + 15. A(H 3,C 0,F 5) 93.35 -0.001416 -4.71 88.64 + 16. A(H 4,C 0,F 5) 93.35 -0.001416 -4.71 88.64 + 17. A(Cl 1,C 0,H 2) 86.65 0.001419 4.71 91.36 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.042192 -0.439171 0.013835 + Cl 0.136187 -0.435033 -0.017000 + H -2.057663 -1.265719 0.709001 + H -2.083762 -0.627738 -1.048914 + H -2.065787 0.575861 0.382423 + F -4.205383 -0.443329 0.044566 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.859184 -0.829914 0.026144 + 1 Cl 7.0000 0 35.453 0.257356 -0.822094 -0.032125 + 2 H 1.0000 0 1.008 -3.888420 -2.391862 1.339817 + 3 H 1.0000 0 1.008 -3.937740 -1.186253 -1.982160 + 4 H 1.0000 0 1.008 -3.903772 1.088219 0.722675 + 5 F 7.0000 0 18.998 -7.947022 -0.837770 0.084217 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.178601303322 0.00000000 0.00000000 + H 1 2 0 1.080127512767 91.42592344 0.00000000 + H 1 2 3 1.080148510011 91.42611483 239.99891032 + H 1 2 3 1.080140662605 91.42606831 120.00660076 + F 1 2 3 2.163413256914 179.99679406 26.48015410 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 4.116959818283 0.00000000 0.00000000 + H 1 2 0 2.041145188844 91.42592344 0.00000000 + H 1 2 3 2.041184867884 91.42611483 239.99891032 + H 1 2 3 2.041170038436 91.42606831 120.00660076 + F 1 2 3 4.088258570063 179.99679406 26.48015410 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.032e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.003 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8571466270 0.000000000000 0.00727512 0.00134107 0.0332054 0.7000 + 1 -33.8578865431 -0.000739916115 0.00899502 0.00153167 0.0280787 0.7000 + ***Turning on DIIS*** + 2 -33.8586091066 -0.000722563487 0.02932134 0.00477527 0.0229807 0.0000 + 3 -33.8487235042 0.009885602353 0.01680465 0.00272666 0.0087490 0.0000 + 4 -33.8521785444 -0.003455040159 0.01144359 0.00171895 0.0054601 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -33.85486173 -0.0026831847 0.003048 0.003048 0.007287 0.001008 + 6 -33.86192183 -0.0070600966 0.001089 0.003357 0.004229 0.000524 + 7 -33.86193527 -0.0000134473 0.000461 0.002767 0.003649 0.000464 + 8 -33.86193937 -0.0000040952 0.000072 0.000158 0.000154 0.000027 + 9 -33.86193942 -0.0000000517 0.000023 0.000069 0.000075 0.000013 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -33.86193943 Eh -921.43022 eV + Last Energy change ... -6.8380e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.9102e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.861939426675 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : -0.000010349 -0.000001701 0.000004287 + 2 Cl : 0.008763470 0.000016635 -0.000124040 + 3 H : 0.004478721 -0.000669130 0.000504440 + 4 H : 0.004458020 -0.000144429 -0.000936102 + 5 H : 0.004472394 0.000841670 0.000235454 + 6 F : -0.022162256 -0.000043044 0.000315961 + +Norm of the cartesian gradient ... 0.025107366 +RMS gradient ... 0.005917863 +MAX gradient ... 0.022162256 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.861939427 Eh +Current gradient norm .... 0.025107366 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + -0.038749127 0.023033605 0.052341223 0.052342762 0.137943751 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.03874913 and components: + 1. -0.52981842 + 2. -0.02099461 + 3. -0.02097865 + 4. -0.02098589 + 5. 0.14413986 + 6. 0.14500641 + 7. 0.61090922 + 8. 0.14458854 + 9. 0.21624578 + 10. 0.02173268 + 11. 0.21626607 + 12. 0.02176449 + 13. 0.02168714 + 14. -0.21651414 + 15. -0.21603112 + 16. -0.21626396 + 17. 0.21629741 + +Lambda that maximizes along the TS mode: 0.00023289 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00498759 step = 0.00498759 +In cycle 2: lambdaN = -0.00517169 step = 0.00018410 +In cycle 3: lambdaN = -0.00517186 step = 0.00000017 +In cycle 4: lambdaN = -0.00517186 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00517186 +Calculated stepsize too large ( 0.4137 > 0.3000). Scaled with 0.7251. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0727606875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0380058675 RMS(Int)= 0.0725425267 + Iter 1: RMS(Cart)= 0.0010886124 RMS(Int)= 0.0011535531 + Iter 2: RMS(Cart)= 0.0000271191 RMS(Int)= 0.0000400799 + Iter 3: RMS(Cart)= 0.0000021586 RMS(Int)= 0.0000022419 + Iter 4: RMS(Cart)= 0.0000000547 RMS(Int)= 0.0000000804 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007485833 0.0000050000 NO + RMS gradient 0.0036921166 0.0001000000 NO + MAX gradient 0.0087643634 0.0003000000 NO + RMS step 0.0727606875 0.0020000000 NO + MAX step 0.1375590216 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0728 Max(Angles) 2.98 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.1786 0.008764 -0.0728 2.1058 0.53 + 2. B(H 2,C 0) 1.0801 -0.001549 0.0009 1.0811 + 3. B(H 3,C 0) 1.0801 -0.001548 0.0009 1.0811 + 4. B(H 4,C 0) 1.0801 -0.001549 0.0009 1.0811 + 5. B(F 5,H 2) 2.3938 0.005416 -0.0702 2.3237 + 6. B(F 5,H 3) 2.3939 0.005418 -0.0703 2.3236 + 7. B(F 5,C 0) 2.1634 0.007661 -0.0232 2.1402 0.61 + 8. B(F 5,H 4) 2.3939 0.005417 -0.0703 2.3236 + 9. A(Cl 1,C 0,H 3) 91.43 0.000410 2.97 94.40 + 10. A(H 2,C 0,H 3) 119.94 -0.000035 0.33 120.27 + 11. A(Cl 1,C 0,H 4) 91.43 0.000410 2.97 94.40 + 12. A(H 2,C 0,H 4) 119.95 -0.000032 0.33 120.28 + 13. A(H 3,C 0,H 4) 119.93 -0.000039 0.34 120.27 + 14. A(H 2,C 0,F 5) 88.57 -0.000410 -2.97 85.60 + 15. A(H 3,C 0,F 5) 88.58 -0.000410 -2.98 85.60 + 16. A(H 4,C 0,F 5) 88.57 -0.000410 -2.97 85.60 + 17. A(Cl 1,C 0,H 2) 91.43 0.000409 2.97 94.40 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.006306 -0.439110 0.013345 + Cl 0.099287 -0.435086 -0.016522 + H -2.076936 -1.264378 0.708146 + H -2.103065 -0.627480 -1.046836 + H -2.085084 0.574111 0.382127 + F -4.146496 -0.443186 0.043651 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.791368 -0.829798 0.025218 + 1 Cl 7.0000 0 35.453 0.187625 -0.822194 -0.031223 + 2 H 1.0000 0 1.008 -3.924840 -2.389328 1.338201 + 3 H 1.0000 0 1.008 -3.974218 -1.185766 -1.978233 + 4 H 1.0000 0 1.008 -3.940237 1.084912 0.722115 + 5 F 7.0000 0 18.998 -7.835742 -0.837500 0.082489 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.105808204281 0.00000000 0.00000000 + H 1 2 0 1.081112058355 94.35282532 0.00000000 + H 1 2 3 1.081123977069 94.35376503 239.99898662 + H 1 2 3 1.081120677401 94.35331923 120.00447238 + F 1 2 3 2.140409081570 179.99856754 214.94895126 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.979400796655 0.00000000 0.00000000 + H 1 2 0 2.043005710372 94.35282532 0.00000000 + H 1 2 3 2.043028233477 94.35376503 239.99898662 + H 1 2 3 2.043021998007 94.35331923 120.00447238 + F 1 2 3 4.044786978726 179.99856754 214.94895126 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.030e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8630728028 0.000000000000 0.00478586 0.00073422 0.0193102 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -33.86332403 -0.0002512271 0.003208 0.003208 0.017350 0.002713 + 2 -33.86425257 -0.0009285373 0.004095 0.008770 0.014081 0.001945 + 3 -33.86451854 -0.0002659775 0.002092 0.009254 0.015346 0.002015 + 4 -33.86460877 -0.0000902233 0.000255 0.000275 0.000463 0.000068 + 5 -33.86460913 -0.0000003602 0.000065 0.000174 0.000248 0.000042 + 6 -33.86460919 -0.0000000629 0.000014 0.000033 0.000038 0.000007 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -33.86460919 Eh -921.50286 eV + Last Energy change ... -2.7204e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5781e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.864609193966 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : 0.000054838 -0.000000025 -0.000000863 + 2 Cl : 0.003266586 0.000006300 -0.000046475 + 3 H : 0.002544621 -0.000323368 0.000239261 + 4 H : 0.002530357 -0.000068627 -0.000454318 + 5 H : 0.002539247 0.000406250 0.000108375 + 6 F : -0.010935651 -0.000020530 0.000154021 + +Norm of the cartesian gradient ... 0.012254130 +RMS gradient ... 0.002888326 +MAX gradient ... 0.010935651 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.864609194 Eh +Current gradient norm .... 0.012254130 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + -0.037801723 0.019400551 0.052341220 0.052342757 0.137670436 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.03780172 and components: + 1. -0.51863080 + 2. -0.02047542 + 3. -0.02045163 + 4. -0.02046275 + 5. 0.16536794 + 6. 0.16633635 + 7. 0.62037459 + 8. 0.16586890 + 9. 0.20883414 + 10. 0.01459371 + 11. 0.20885656 + 12. 0.01463079 + 13. 0.01454252 + 14. -0.20913107 + 15. -0.20859574 + 16. -0.20885404 + 17. 0.20889020 + +Lambda that maximizes along the TS mode: 0.00009843 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00158640 step = 0.00158640 +In cycle 2: lambdaN = -0.00159581 step = 0.00000941 +In cycle 3: lambdaN = -0.00159581 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00159581 +The final length of the internal step .... 0.2739 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0664216586 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0338798249 RMS(Int)= 0.0664560639 + Iter 1: RMS(Cart)= 0.0011252568 RMS(Int)= 0.0011952153 + Iter 2: RMS(Cart)= 0.0000285773 RMS(Int)= 0.0000404125 + Iter 3: RMS(Cart)= 0.0000020974 RMS(Int)= 0.0000022773 + Iter 4: RMS(Cart)= 0.0000000690 RMS(Int)= 0.0000000848 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0026697673 0.0000050000 NO + RMS gradient 0.0016925916 0.0001000000 NO + MAX gradient 0.0035285680 0.0003000000 NO + RMS step 0.0664216586 0.0020000000 NO + MAX step 0.1204634120 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0637 Max(Angles) 2.99 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.1058 0.003267 -0.0637 2.0421 0.52 + 2. B(H 2,C 0) 1.0811 -0.000868 0.0009 1.0820 + 3. B(H 3,C 0) 1.0811 -0.000870 0.0009 1.0821 + 4. B(H 4,C 0) 1.0811 -0.000869 0.0009 1.0820 + 5. B(F 5,H 2) 2.3236 0.002789 -0.0635 2.2601 + 6. B(F 5,H 3) 2.3235 0.002786 -0.0635 2.2600 + 7. B(F 5,C 0) 2.1404 0.003529 -0.0142 2.1262 0.62 + 8. B(F 5,H 4) 2.3235 0.002788 -0.0635 2.2600 + 9. A(Cl 1,C 0,H 3) 94.35 -0.000002 2.99 97.34 + 10. A(H 2,C 0,H 3) 119.43 0.000001 -0.51 118.93 + 11. A(Cl 1,C 0,H 4) 94.35 -0.000003 2.99 97.34 + 12. A(H 2,C 0,H 4) 119.43 0.000002 -0.51 118.93 + 13. A(H 3,C 0,H 4) 119.42 -0.000001 -0.50 118.92 + 14. A(H 2,C 0,F 5) 85.65 0.000003 -2.98 82.66 + 15. A(H 3,C 0,F 5) 85.64 0.000002 -2.99 82.66 + 16. A(H 4,C 0,F 5) 85.65 0.000003 -2.99 82.66 + 17. A(Cl 1,C 0,H 2) 94.35 -0.000003 2.99 97.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.970550 -0.439042 0.012839 + Cl 0.071303 -0.435134 -0.016141 + H -2.096258 -1.260810 0.705405 + H -2.122299 -0.626710 -1.041930 + H -2.104382 0.569646 0.380823 + F -4.096414 -0.443080 0.042914 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.723799 -0.829670 0.024263 + 1 Cl 7.0000 0 35.453 0.134742 -0.822284 -0.030502 + 2 H 1.0000 0 1.008 -3.961353 -2.382585 1.333023 + 3 H 1.0000 0 1.008 -4.010563 -1.184310 -1.968963 + 4 H 1.0000 0 1.008 -3.976705 1.076475 0.719650 + 5 F 7.0000 0 18.998 -7.741101 -0.837300 0.081096 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.042061712207 0.00000000 0.00000000 + H 1 2 0 1.082013031115 97.27924747 0.00000000 + H 1 2 3 1.082028632938 97.28058669 239.99905237 + H 1 2 3 1.082023514096 97.27988453 120.00258814 + F 1 2 3 2.126081374126 179.99724087 212.13218564 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.858937384637 0.00000000 0.00000000 + H 1 2 0 2.044708302141 97.27924747 0.00000000 + H 1 2 3 2.044737785313 97.28058669 239.99905237 + H 1 2 3 2.044728112105 97.27988453 120.00258814 + F 1 2 3 4.017711535528 179.99724087 212.13218564 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.024e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.005 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + 0 -33.8638541850 0.000000000000 0.00473077 0.00073440 0.0193372 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -33.86410550 -0.0002513148 0.002750 0.002750 0.017042 0.002707 + 2 -33.86503290 -0.0009274024 0.003491 0.008421 0.014286 0.001916 + 3 -33.86529430 -0.0002613937 0.001750 0.008798 0.015417 0.001975 + 4 -33.86538273 -0.0000884341 0.000256 0.000339 0.000551 0.000087 + 5 -33.86538327 -0.0000005424 0.000069 0.000276 0.000310 0.000065 + 6 -33.86538340 -0.0000001297 0.000022 0.000036 0.000057 0.000010 + 7 -33.86538341 -0.0000000051 0.000010 0.000016 0.000031 0.000006 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -33.86538341 Eh -921.52393 eV + Last Energy change ... -1.0160e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8442e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.865383408296 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : -0.000103663 -0.000000070 0.000000769 + 2 Cl : -0.001849974 -0.000003511 0.000026275 + 3 H : 0.000848471 0.000188221 -0.000168263 + 4 H : 0.000849411 0.000043768 0.000227925 + 5 H : 0.000847594 -0.000227612 -0.000094192 + 6 F : -0.000591840 -0.000000796 0.000007486 + +Norm of the cartesian gradient ... 0.002474326 +RMS gradient ... 0.000583204 +MAX gradient ... 0.001849974 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.865383408 Eh +Current gradient norm .... 0.002474326 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + -0.037434740 0.017929642 0.052341217 0.052342752 0.139641891 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.03743474 and components: + 1. -0.50801295 + 2. -0.02001949 + 3. -0.01999569 + 4. -0.02000682 + 5. 0.17328979 + 6. 0.17430134 + 7. 0.62647884 + 8. 0.17381324 + 9. 0.20707477 + 10. 0.00954312 + 11. 0.20709990 + 12. 0.00958403 + 13. 0.00948829 + 14. -0.20738721 + 15. -0.20682685 + 16. -0.20709715 + 17. 0.20713659 + +Lambda that maximizes along the TS mode: 0.00000395 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00005302 step = 0.00005302 +In cycle 2: lambdaN = -0.00005302 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00005302 +The final length of the internal step .... 0.0367 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0089102629 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0057317957 RMS(Int)= 0.0089059059 + Iter 1: RMS(Cart)= 0.0000473038 RMS(Int)= 0.0000508781 + Iter 2: RMS(Cart)= 0.0000002682 RMS(Int)= 0.0000003227 + Iter 3: RMS(Cart)= 0.0000000030 RMS(Int)= 0.0000000036 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007742143 0.0000050000 NO + RMS gradient 0.0005902621 0.0001000000 NO + MAX gradient 0.0018501639 0.0003000000 NO + RMS step 0.0089102629 0.0020000000 NO + MAX step 0.0139242011 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0074 Max(Angles) 0.62 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0421 -0.001850 -0.0000 2.0420 0.51 + 2. B(H 2,C 0) 1.0820 -0.000479 0.0004 1.0825 + 3. B(H 3,C 0) 1.0820 -0.000478 0.0004 1.0825 + 4. B(H 4,C 0) 1.0820 -0.000479 0.0004 1.0825 + 5. B(F 5,H 2) 2.2601 0.000362 -0.0074 2.2528 + 6. B(F 5,H 3) 2.2600 0.000359 -0.0073 2.2527 + 7. B(F 5,C 0) 2.1261 -0.000359 0.0036 2.1297 0.63 + 8. B(F 5,H 4) 2.2601 0.000360 -0.0073 2.2527 + 9. A(Cl 1,C 0,H 3) 97.28 -0.000443 0.62 97.90 + 10. A(H 2,C 0,H 3) 118.42 0.000191 -0.18 118.24 + 11. A(Cl 1,C 0,H 4) 97.28 -0.000444 0.62 97.90 + 12. A(H 2,C 0,H 4) 118.42 0.000190 -0.18 118.24 + 13. A(H 3,C 0,H 4) 118.42 0.000191 -0.18 118.23 + 14. A(H 2,C 0,F 5) 82.72 0.000445 -0.62 82.11 + 15. A(H 3,C 0,F 5) 82.72 0.000444 -0.61 82.10 + 16. A(H 4,C 0,F 5) 82.72 0.000445 -0.62 82.10 + 17. A(Cl 1,C 0,H 2) 97.28 -0.000446 0.62 97.90 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.964312 -0.439028 0.012746 + Cl 0.077527 -0.435125 -0.016221 + H -2.101332 -1.260001 0.704784 + H -2.127325 -0.626531 -1.040816 + H -2.109436 0.568637 0.380524 + F -4.093723 -0.443082 0.042894 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.712012 -0.829643 0.024086 + 1 Cl 7.0000 0 35.453 0.146504 -0.822267 -0.030654 + 2 H 1.0000 0 1.008 -3.970941 -2.381057 1.331849 + 3 H 1.0000 0 1.008 -4.020061 -1.183972 -1.966857 + 4 H 1.0000 0 1.008 -3.986256 1.074568 0.719086 + 5 F 7.0000 0 18.998 -7.736015 -0.837304 0.081057 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.042047746450 0.00000000 0.00000000 + H 1 2 0 1.082445404997 97.87945908 0.00000000 + H 1 2 3 1.082461192429 97.88027689 239.99906841 + H 1 2 3 1.082455988116 97.87980447 120.00265878 + F 1 2 3 2.129628185945 179.99828296 214.56427580 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.858910993181 0.00000000 0.00000000 + H 1 2 0 2.045525370365 97.87945908 0.00000000 + H 1 2 3 2.045555204289 97.88027689 239.99906841 + H 1 2 3 2.045545369562 97.87980447 120.00265878 + F 1 2 3 4.024414038516 179.99828296 214.56427580 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.025e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.005 sec + + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -33.86537274 -33.8653727394 0.001362 0.001362 0.002290 0.000366 + 1 -33.86539466 -0.0000219204 0.000728 0.001279 0.001995 0.000352 + 2 -33.86540518 -0.0000105172 0.000331 0.001378 0.002328 0.000363 + 3 -33.86540866 -0.0000034790 0.000059 0.000112 0.000192 0.000027 + 4 -33.86540870 -0.0000000396 0.000019 0.000062 0.000096 0.000017 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -33.86540870 Eh -921.52462 eV + Last Energy change ... -8.3437e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3121e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.865408703905 +------------------------- -------------------- + +------------------------------------------------------------------------------ + SCF GRADIENT FOR NDO METHODS +------------------------------------------------------------------------------ + +The cartesian gradient: + 1 C : -0.000472646 -0.000000669 0.000005768 + 2 Cl : 0.000225200 0.000000498 -0.000003258 + 3 H : 0.000006725 0.000027574 -0.000022582 + 4 H : 0.000003603 0.000005808 0.000035168 + 5 H : 0.000004785 -0.000033838 -0.000011286 + 6 F : 0.000232333 0.000000627 -0.000003810 + +Norm of the cartesian gradient ... 0.000576231 +RMS gradient ... 0.000135819 +MAX gradient ... 0.000472646 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 17 +Current Energy .... -33.865408704 Eh +Current gradient norm .... 0.000576231 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 17 +Lowest eigenvalues of the Hessian: + -0.042028466 0.018440623 0.052341159 0.052342685 0.142589851 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.04202847 and components: + 1. -0.52330035 + 2. -0.01899861 + 3. -0.01898580 + 4. -0.01899186 + 5. 0.12308200 + 6. 0.12439529 + 7. 0.61203052 + 8. 0.12377129 + 9. 0.22501943 + 10. -0.01383371 + 11. 0.22507758 + 12. -0.01376925 + 13. -0.01390361 + 14. -0.22545393 + 15. -0.22472535 + 16. -0.22507180 + 17. 0.22515412 + +Lambda that maximizes along the TS mode: 0.00000157 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00000009 step = 0.00000009 +In cycle 2: lambdaN = -0.00000009 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00000009 +The final length of the internal step .... 0.0062 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0014930382 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0007377702 RMS(Int)= 0.0014764489 + Iter 1: RMS(Cart)= 0.0000009053 RMS(Int)= 0.0000010004 + Iter 2: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000008 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000252956 0.0000050000 NO + RMS gradient 0.0000690129 0.0001000000 YES + MAX gradient 0.0002252239 0.0003000000 YES + RMS step 0.0014930382 0.0020000000 YES + MAX step 0.0039677258 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0021 Max(Angles) 0.09 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0420 0.000225 0.0014 2.0434 0.52 + 2. B(H 2,C 0) 1.0824 -0.000022 0.0001 1.0826 + 3. B(H 3,C 0) 1.0825 -0.000021 0.0001 1.0826 + 4. B(H 4,C 0) 1.0825 -0.000021 0.0001 1.0826 + 5. B(F 5,H 2) 2.2528 -0.000041 -0.0003 2.2525 + 6. B(F 5,H 3) 2.2527 -0.000043 -0.0003 2.2524 + 7. B(F 5,C 0) 2.1296 -0.000120 -0.0021 2.1275 0.61 + 8. B(F 5,H 4) 2.2528 -0.000043 -0.0003 2.2524 + 9. A(Cl 1,C 0,H 3) 97.88 -0.000036 -0.09 97.79 + 10. A(H 2,C 0,H 3) 118.15 0.000017 0.01 118.16 + 11. A(Cl 1,C 0,H 4) 97.88 -0.000037 -0.09 97.79 + 12. A(H 2,C 0,H 4) 118.15 0.000016 0.01 118.16 + 13. A(H 3,C 0,H 4) 118.15 0.000018 0.01 118.16 + 14. A(H 2,C 0,F 5) 82.12 0.000038 0.09 82.21 + 15. A(H 3,C 0,F 5) 82.12 0.000036 0.09 82.21 + 16. A(H 4,C 0,F 5) 82.12 0.000037 0.09 82.21 + 17. A(Cl 1,C 0,H 2) 97.88 -0.000038 -0.09 97.79 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 14 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.965646 -0.439031 0.012764 + Cl 0.077567 -0.435125 -0.016221 + H -2.101150 -1.260246 0.704986 + H -2.127141 -0.626585 -1.041135 + H -2.109251 0.568940 0.380628 + F -4.092979 -0.443083 0.042888 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 4.0000 0 12.011 -3.714532 -0.829647 0.024121 + 1 Cl 7.0000 0 35.453 0.146580 -0.822267 -0.030654 + 2 H 1.0000 0 1.008 -3.970597 -2.381521 1.332231 + 3 H 1.0000 0 1.008 -4.019714 -1.184074 -1.967460 + 4 H 1.0000 0 1.008 -3.985907 1.075140 0.719282 + 5 F 7.0000 0 18.998 -7.734610 -0.837305 0.081046 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.043421797399 0.00000000 0.00000000 + H 1 2 0 1.082556277444 97.79779319 0.00000000 + H 1 2 3 1.082571296976 97.79820025 239.99908041 + H 1 2 3 1.082566456433 97.79791748 120.00289068 + F 1 2 3 2.127550716412 179.99846352 215.81188351 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.861507573170 0.00000000 0.00000000 + H 1 2 0 2.045734888927 97.79779319 0.00000000 + H 1 2 3 2.045763271729 97.79820025 239.99908041 + H 1 2 3 2.045754124428 97.79791748 120.00289068 + F 1 2 3 4.020488190046 179.99846352 215.81188351 + +---------------------------- +SLATER BASIS SET DIM= 15 +---------------------------- + 0 C 2 shells + l=0 nsto= 1 + 2 1.565085000000 1.000000000000 + l=1 nsto= 1 + 2 1.842345000000 1.000000000000 + 1 Cl 2 shells + l=0 nsto= 1 + 3 2.246210000000 1.000000000000 + l=1 nsto= 1 + 3 2.151010000000 1.000000000000 + 2 H 1 shells + l=0 nsto= 1 + 1 0.967807000000 1.000000000000 + 3 H 1 shells + l=0 nsto= 1 + 1 0.967807000000 1.000000000000 + 4 H 1 shells + l=0 nsto= 1 + 1 0.967807000000 1.000000000000 + 5 F 2 shells + l=0 nsto= 1 + 2 4.708555000000 1.000000000000 + l=1 nsto= 1 + 2 2.491178000000 1.000000000000 +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... MOPAC +Nuclear repulsuion treatment ... AM1-style +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.0000 p-p(pi) = 1.0000 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.073321 Beta(s) = 5.626512 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 14.794208 +-------------------------- +Parameters for Element C : +-------------------------- + One-electron parameters (in eV) + U(s) = -47.270320 Beta(s) = 11.910015 Neff(s) = 2.000000 + U(p) = -36.266918 Beta(p) = 9.802755 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 11.200708 + G(s,p)= 10.265027 G(p,p) = 9.627141 + Slater-Condon parameters (in eV) + F2(p,p)= 7.3072 G1(s,p)= 6.8729 +-------------------------- +Parameters for Element F : +-------------------------- + One-electron parameters (in eV) + U(s) = -110.435303 Beta(s) = 48.405939 Neff(s) = 2.000000 + U(p) = -105.685047 Beta(p) = 27.744660 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 10.496667 + G(s,p)= 16.073689 G(p,p) = 14.551347 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6619 G1(s,p)= 2.1833 +-------------------------- +Parameters for Element Cl: +-------------------------- + One-electron parameters (in eV) + U(s) = -100.626747 Beta(s) = 27.528560 Neff(s) = 2.000000 + U(p) = -53.614396 Beta(p) = 11.593922 Neff(p) = 5.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 16.013601 + G(s,p)= 8.048115 G(p,p) = 7.510174 + Slater-Condon parameters (in eV) + F2(p,p)= 0.0753 G1(s,p)= 10.4435 + + Number of atoms .... 6 + Number of basis functions .... 15 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + ZDO-Hamiltonian Method .... NDDO + + +General Settings: + Integral files IntName .... TS_test + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... -1 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 22 + Basis Dimension Dim .... 15 + Nuclear Repulsion ENuc .... 32.2600317817 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Conventional + Integral Buffer length BufferLength .... 1048576 + Integral index format IndFormat .... 0 + Integral value format ValFormat .... 0 + Integral Storage Thresh .... 2.500e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.026e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.006 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: TS_test.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + + InCore treatment chosen: + Memory dedicated ... 1024 MB + Memory needed ... 0 MB + Number of tiny integrals ... 0 + Number of small integrals ... 61 + Number of regular integrals ... 383 + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -33.86540539 -33.8654053907 0.000339 0.000339 0.000737 0.000100 + 1 -33.86540671 -0.0000013166 0.000202 0.000611 0.000903 0.000109 + 2 -33.86540745 -0.0000007377 0.000090 0.000546 0.000833 0.000106 + 3 -33.86540769 -0.0000002469 0.000015 0.000024 0.000029 0.000006 + 4 -33.86540769 -0.0000000023 0.000004 0.000014 0.000017 0.000004 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -33.86540769 Eh -921.52459 eV + +Components: +Nuclear Repulsion : 32.26003178 Eh 877.84009 eV +Electronic Energy : -66.12543948 Eh -1799.36469 eV +One Electron Energy: -122.11675124 Eh -3322.96574 eV +Two Electron Energy: 55.99131176 Eh 1523.60105 eV + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.3899e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3159e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.6911e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.2062e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5529e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (TS_test.gbw) **** + **** DENSITY FILE WAS UPDATED (TS_test.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (TS_test.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -1.851174 -50.3730 + 1 2.0000 -0.865356 -23.5475 + 2 2.0000 -0.377990 -10.2856 + 3 2.0000 -0.377978 -10.2853 + 4 2.0000 -0.327983 -8.9249 + 5 2.0000 -0.279554 -7.6071 + 6 2.0000 -0.233317 -6.3489 + 7 2.0000 -0.233317 -6.3489 + 8 2.0000 -0.184269 -5.0142 + 9 2.0000 -0.184269 -5.0142 + 10 2.0000 -0.151857 -4.1322 + 11 0.0000 0.179844 4.8938 + 12 0.0000 0.289364 7.8740 + 13 0.0000 0.324226 8.8226 + 14 0.0000 0.324232 8.8228 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.103102 + 1 Cl: -0.611382 + 2 H : 0.118822 + 3 H : 0.118815 + 4 H : 0.118815 + 5 F : -0.848171 +Sum of atomic charges: -1.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 1.560864 s : 1.560864 + pz : 0.912723 p : 2.336034 + px : 0.510517 + py : 0.912795 + 1 Cls : 2.004771 s : 2.004771 + pz : 2.000020 p : 5.606611 + px : 1.606493 + py : 2.000098 + 2 H s : 0.881178 s : 0.881178 + 3 H s : 0.881185 s : 0.881185 + 4 H s : 0.881185 s : 0.881185 + 5 F s : 1.991060 s : 1.991060 + pz : 1.999061 p : 5.857111 + px : 1.858961 + py : 1.999089 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.308059 + 1 Cl: -0.596225 + 2 H : 0.045079 + 3 H : 0.045076 + 4 H : 0.045075 + 5 F : -0.847064 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 1.194814 s : 1.194814 + pz : 0.980388 p : 2.497127 + px : 0.536269 + py : 0.980470 + 1 Cls : 1.992555 s : 1.992555 + pz : 1.999833 p : 5.603670 + px : 1.603926 + py : 1.999911 + 2 H s : 0.954921 s : 0.954921 + 3 H s : 0.954924 s : 0.954924 + 4 H s : 0.954925 s : 0.954925 + 5 F s : 1.991042 s : 1.991042 + pz : 1.999116 p : 5.856022 + px : 1.857762 + py : 1.999144 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 3.8969 4.0000 0.1031 3.4288 3.4288 -0.0000 + 1 Cl 7.6114 7.0000 -0.6114 0.6255 0.6255 -0.0000 + 2 H 0.8812 1.0000 0.1188 0.9859 0.9859 -0.0000 + 3 H 0.8812 1.0000 0.1188 0.9859 0.9859 -0.0000 + 4 H 0.8812 1.0000 0.1188 0.9859 0.9859 -0.0000 + 5 F 7.8482 7.0000 -0.8482 0.2817 0.2817 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 1-Cl) : 0.5408 B( 0-C , 2-H ) : 0.8891 B( 0-C , 3-H ) : 0.8891 +B( 0-C , 4-H ) : 0.8891 B( 0-C , 5-F ) : 0.2208 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.218 sec +Sum of individual times .... 0.070 sec ( 32.0%) + +Fock matrix formation .... 0.044 sec ( 20.4%) +Diagonalization .... 0.000 sec ( 0.1%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.016 sec ( 7.2%) +Initial guess .... 0.004 sec ( 1.7%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.006 sec ( 2.6%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -33.865407694733 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... TS_test.gbw +Electron density file ... TS_test.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = (-2.855722, -0.827998 0.011907) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 25.75803 0.04913 -0.36521 +Nuclear contribution : -19.98040 -0.03810 0.28323 + ----------------------------------------- +Total Dipole Moment : 5.77764 0.01102 -0.08198 + ----------------------------------------- +Magnitude (a.u.) : 5.77823 +Magnitude (Debye) : 14.68709 + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES +---------------------------------------------------------------------------- + +Number of atoms ... 6 +Central differences ... used +Number of displacements ... 36 +Numerical increment ... 0.005 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... off +Surface Crossing Hessian ... off + +The output will be reduced. Please look at the following files: +SCF program output ... >TS_test.lastscf +Integral program output ... >TS_test.lastint +Gradient program output ... >TS_test.lastgrad +Dipole moment program output ... >TS_test.lastmom + + + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: -503.24 cm**-1 ***imaginary mode*** + 7: 173.47 cm**-1 + 8: 173.53 cm**-1 + 9: 331.23 cm**-1 + 10: 929.12 cm**-1 + 11: 929.15 cm**-1 + 12: 1074.81 cm**-1 + 13: 1269.59 cm**-1 + 14: 1269.95 cm**-1 + 15: 3107.08 cm**-1 + 16: 3186.99 cm**-1 + 17: 3187.08 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 7 8 9 10 11 + 0 -0.875088 0.006553 0.000023 0.351921 -0.000385 -0.000774 + 1 -0.001834 -0.063162 0.430397 0.000468 -0.051776 0.034350 + 2 0.012973 0.430444 0.063152 -0.004377 -0.034372 -0.051725 + 3 0.087127 -0.001243 -0.000030 -0.519205 0.000102 0.000195 + 4 0.000205 0.013429 -0.091513 -0.000949 0.013775 -0.009146 + 5 -0.001364 -0.091522 -0.013428 0.007232 0.009143 0.013769 + 6 0.130605 0.163255 -0.138405 -0.090081 -0.226755 0.775848 + 7 -0.087795 -0.050282 0.478248 0.025403 0.068340 -0.027237 + 8 0.072826 0.477322 0.091964 -0.019758 0.058227 0.046274 + 9 0.126940 -0.191348 -0.066081 -0.089689 -0.556920 -0.583238 + 10 -0.020222 -0.080022 0.496331 0.005541 0.070378 -0.054269 + 11 -0.114079 0.464495 0.061810 0.035034 0.038114 0.062642 + 12 0.129297 0.049309 0.204651 -0.089996 0.785137 -0.189040 + 13 0.107855 -0.080533 0.462590 -0.032014 0.050155 -0.043635 + 14 0.038321 0.495172 0.057127 -0.009609 0.029168 0.079735 + 15 0.370135 -0.002948 0.000032 0.760732 -0.000025 -0.000064 + 16 0.000785 0.026058 -0.177584 0.001532 -0.002993 0.001989 + 17 -0.005500 -0.177588 -0.026058 -0.011029 -0.001991 -0.003002 + 12 13 14 15 16 17 + 0 0.004507 0.000272 0.001276 0.016143 0.000843 0.001130 + 1 -0.000012 0.088043 -0.030490 0.000082 -0.086299 0.047328 + 2 -0.000023 0.030475 0.088016 -0.000281 0.047327 0.086289 + 3 0.032077 0.000001 -0.000010 0.001387 0.000004 0.000004 + 4 0.000061 -0.000361 0.000127 0.000003 -0.000198 0.000109 + 5 -0.000457 -0.000122 -0.000359 -0.000020 0.000109 0.000199 + 6 -0.571776 -0.077996 0.115718 -0.071987 0.108339 0.021834 + 7 0.059416 -0.402652 -0.324241 -0.438422 0.600823 0.131328 + 8 -0.042788 -0.552818 -0.261743 0.369569 -0.510935 -0.088888 + 9 -0.570522 -0.064004 -0.121134 -0.085613 -0.041642 -0.123173 + 10 0.012892 -0.676157 0.395770 -0.099936 -0.060993 -0.127731 + 11 0.086043 0.167447 0.015121 -0.561694 -0.250599 -0.748959 + 12 -0.571617 0.138802 -0.008759 -0.076135 -0.076872 0.087732 + 13 -0.075435 0.084877 0.272668 0.537309 0.494623 -0.570906 + 14 -0.019053 0.041240 -0.747211 0.196078 0.194211 -0.196548 + 15 0.028228 -0.000005 -0.000036 -0.000393 0.000000 0.000001 + 16 0.000060 -0.002253 0.000777 -0.000001 0.000045 -0.000024 + 17 -0.000417 -0.000781 -0.002245 0.000006 -0.000024 -0.000042 + + +----------- +IR SPECTRUM +----------- + + Mode freq (cm**-1) T**2 TX TY TZ +------------------------------------------------------------------- + 7: 173.47 573.889339 ( -0.347388 3.476384 -23.699861) + 8: 173.53 573.576028 ( -0.003072 -23.695211 -3.480373) + 9: 331.23 4.167889 ( 2.041079 0.008076 -0.042648) + 10: 929.12 12.587324 ( -0.024410 -2.953194 -1.966056) + 11: 929.15 12.557748 ( -0.066978 1.955920 -2.954258) + 12: 1074.81 1942.810822 ( 44.072835 0.081282 -0.624077) + 13: 1269.59 259.183468 ( 0.048361 15.215036 5.261540) + 14: 1269.95 260.083508 ( 0.219335 -5.280404 15.236559) + 15: 3107.08 740.134705 (-27.202686 -0.053462 0.381749) + 16: 3186.99 553.867544 ( -0.204494 20.631501 -11.321082) + 17: 3187.08 552.452278 ( -0.259370 -11.306016 -20.604830) + +The first frequency considered to be a vibration is 7 +The total number of vibrations considered is 11 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 69.49 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 173.47 E(vib) ... 0.38 +freq. 173.53 E(vib) ... 0.38 +freq. 331.23 E(vib) ... 0.24 +freq. 929.12 E(vib) ... 0.03 +freq. 929.15 E(vib) ... 0.03 +freq. 1074.81 E(vib) ... 0.02 +freq. 1269.59 E(vib) ... 0.01 +freq. 1269.95 E(vib) ... 0.01 +freq. 3107.08 E(vib) ... 0.00 +freq. 3186.99 E(vib) ... 0.00 +freq. 3187.08 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -33.86540769 Eh +Zero point energy ... 0.03561230 Eh 22.35 kcal/mol +Thermal vibrational correction ... 0.00173906 Eh 1.09 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -33.82522379 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00457160 Eh 2.87 kcal/mol +Non-thermal (ZPE) correction 0.03561230 Eh 22.35 kcal/mol +----------------------------------------------------------------------- +Total correction 0.04018390 Eh 25.22 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -33.82522379 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -33.82427958 Eh + + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as mutliplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00304757 Eh 1.91 kcal/mol +Rotational entropy ... 0.01016026 Eh 6.38 kcal/mol +Translational entropy ... 0.01835566 Eh 11.52 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.03156349 Eh 19.81 kcal/mol + + +CAUTION: The rotational entropy is not quite correctly treated here + because it includes a symmetry number that is not yet correctly + implemented in ORCA! +For a nonlinear molecule the correct rotational entropy is: + S(rot) = R*(ln(qrot/sn)+1.5) + R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K + qrot = 31556.7272165 + sn is the rotational symmetry number. We have assumed 3 here + if it is different for your molecule then you should correct + the printed rotational entropy by manually evaluating the equation + as given above + +For convenience we print out the resulting values for sn=1 - 12: + sn= 1 qrot/sn= 31556.7272 T*S(rot)= 7.03 kcal/mol T*S(tot)= 20.46 kcal/mol + sn= 2 qrot/sn= 15778.3636 T*S(rot)= 6.62 kcal/mol T*S(tot)= 20.05 kcal/mol + sn= 3 qrot/sn= 10518.9091 T*S(rot)= 6.38 kcal/mol T*S(tot)= 19.81 kcal/mol + sn= 4 qrot/sn= 7889.1818 T*S(rot)= 6.21 kcal/mol T*S(tot)= 19.64 kcal/mol + sn= 5 qrot/sn= 6311.3454 T*S(rot)= 6.07 kcal/mol T*S(tot)= 19.50 kcal/mol + sn= 6 qrot/sn= 5259.4545 T*S(rot)= 5.96 kcal/mol T*S(tot)= 19.40 kcal/mol + sn= 7 qrot/sn= 4508.1039 T*S(rot)= 5.87 kcal/mol T*S(tot)= 19.30 kcal/mol + sn= 8 qrot/sn= 3944.5909 T*S(rot)= 5.79 kcal/mol T*S(tot)= 19.23 kcal/mol + sn= 9 qrot/sn= 3506.3030 T*S(rot)= 5.72 kcal/mol T*S(tot)= 19.16 kcal/mol + sn=10 qrot/sn= 3155.6727 T*S(rot)= 5.66 kcal/mol T*S(tot)= 19.09 kcal/mol + sn=11 qrot/sn= 2868.7934 T*S(rot)= 5.61 kcal/mol T*S(tot)= 19.04 kcal/mol + sn=12 qrot/sn= 2629.7273 T*S(rot)= 5.55 kcal/mol T*S(tot)= 18.98 kcal/mol + + +------------------- +GIBBS FREE ENTHALPY +------------------- + +The Gibbs free enthalpy is G = H - T*S + +Total enthalpy ... -33.82427958 Eh +Total entropy correction ... -0.03156349 Eh -19.81 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free enthalpy ... -33.85584307 Eh + +For completeness - the Gibbs free enthalpy minus the electronic energy +G-E(el) ... 0.00956462 Eh 6.00 kcal/mol + + +Total Time for Numerical Frequencies : 18.913 sec + +Timings for individual modules: + +Sum of individual times ... 6.739 sec (= 0.112 min) +STO integral calculation ... 0.747 sec (= 0.012 min) 11.1 % +SCF iterations ... 4.850 sec (= 0.081 min) 72.0 % +SCF Gradient evaluation ... 0.391 sec (= 0.007 min) 5.8 % +Geometry relaxation ... 0.751 sec (= 0.013 min) 11.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 26 seconds 770 msec diff --git a/arkane/data/Orca_dlpno_test.log b/arkane/data/Orca_dlpno_test.log new file mode 100755 index 0000000000..2203dd08c4 --- /dev/null +++ b/arkane/data/Orca_dlpno_test.log @@ -0,0 +1,3206 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: cc-pVTZ + H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989) + He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) + Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) + Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002) + Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) + Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) + Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007) + Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005) + +----- AuxC basis set information ----- +Your calculation utilizes the auxiliary basis: aug-cc-pVTZ/C + H-He, B-F, Al-Ar, Ga-Kr : Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017 + F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) + Be, Mg : Obtained from the TURBOMOLE 7.0 basis set library + C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) + Ne : Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017 + C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) + F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) + Sc-Zn : Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017 + J. G. Hill, J. A. Platts, J. Chem. Phys. 128, 044104 (2008) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = 07_Triphenylene.inp +| 1> !RHF DLPNO-CCSD(T) cc-pvtz aug-cc-pvtz/C TightSCF NormalPNO +| 2> %maxcore 8000 +| 3> %pal +| 4> nprocs 32 +| 5> end +| 6> # RHF DLPNO ccsd(T) +| 7> *xyz 0 1 +| 8> C 0.698984 3.695555 0.000000 +| 9> C 1.380511 2.495679 0.000000 +| 10> C 0.709343 1.254995 0.000000 +| 11> C -0.709343 1.254995 0.000000 +| 12> C -1.380511 2.495679 0.000000 +| 13> C -0.698984 3.695555 0.000000 +| 14> C 1.441529 -0.013189 0.000000 +| 15> C -1.441529 -0.013189 0.000000 +| 16> C -0.732186 -1.241806 0.000000 +| 17> C 0.732186 -1.241806 0.000000 +| 18> C -1.471066 -2.443397 0.000000 +| 19> H -0.953963 -3.393647 0.000000 +| 20> C -2.850953 -2.453116 0.000000 +| 21> C -3.549937 -1.242440 0.000000 +| 22> C -2.851577 -0.052282 0.000000 +| 23> H 1.248457 4.630885 0.000000 +| 24> H 2.462003 2.522980 0.000000 +| 25> H -2.462003 2.522980 0.000000 +| 26> H -1.248457 4.630885 0.000000 +| 27> H -3.386235 -3.396638 0.000000 +| 28> H -4.634692 -1.234246 0.000000 +| 29> H -3.415966 0.870667 0.000000 +| 30> C 1.471066 -2.443397 0.000000 +| 31> C 2.851577 -0.052282 0.000000 +| 32> C 2.850953 -2.453116 0.000000 +| 33> C 3.549937 -1.242440 0.000000 +| 34> H 0.953963 -3.393647 0.000000 +| 35> H 3.386235 -3.396638 0.000000 +| 36> H 4.634692 -1.234246 0.000000 +| 37> H 3.415966 0.870667 0.000000 +| 38> * +| 39> +| 40> +| 41> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.698984 3.695555 0.000000 + C 1.380511 2.495679 0.000000 + C 0.709343 1.254995 0.000000 + C -0.709343 1.254995 0.000000 + C -1.380511 2.495679 0.000000 + C -0.698984 3.695555 0.000000 + C 1.441529 -0.013189 0.000000 + C -1.441529 -0.013189 0.000000 + C -0.732186 -1.241806 0.000000 + C 0.732186 -1.241806 0.000000 + C -1.471066 -2.443397 0.000000 + H -0.953963 -3.393647 0.000000 + C -2.850953 -2.453116 0.000000 + C -3.549937 -1.242440 0.000000 + C -2.851577 -0.052282 0.000000 + H 1.248457 4.630885 0.000000 + H 2.462003 2.522980 0.000000 + H -2.462003 2.522980 0.000000 + H -1.248457 4.630885 0.000000 + H -3.386235 -3.396638 0.000000 + H -4.634692 -1.234246 0.000000 + H -3.415966 0.870667 0.000000 + C 1.471066 -2.443397 0.000000 + C 2.851577 -0.052282 0.000000 + C 2.850953 -2.453116 0.000000 + C 3.549937 -1.242440 0.000000 + H 0.953963 -3.393647 0.000000 + H 3.386235 -3.396638 0.000000 + H 4.634692 -1.234246 0.000000 + H 3.415966 0.870667 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.320888 6.983587 0.000000 + 1 C 6.0000 0 12.011 2.608788 4.716150 0.000000 + 2 C 6.0000 0 12.011 1.340464 2.371597 0.000000 + 3 C 6.0000 0 12.011 -1.340464 2.371597 0.000000 + 4 C 6.0000 0 12.011 -2.608788 4.716150 0.000000 + 5 C 6.0000 0 12.011 -1.320888 6.983587 0.000000 + 6 C 6.0000 0 12.011 2.724095 -0.024924 0.000000 + 7 C 6.0000 0 12.011 -2.724095 -0.024924 0.000000 + 8 C 6.0000 0 12.011 -1.383631 -2.346673 0.000000 + 9 C 6.0000 0 12.011 1.383631 -2.346673 0.000000 + 10 C 6.0000 0 12.011 -2.779912 -4.617351 0.000000 + 11 H 1.0000 0 1.008 -1.802729 -6.413063 0.000000 + 12 C 6.0000 0 12.011 -5.387520 -4.635717 0.000000 + 13 C 6.0000 0 12.011 -6.708409 -2.347871 0.000000 + 14 C 6.0000 0 12.011 -5.388700 -0.098799 0.000000 + 15 H 1.0000 0 1.008 2.359242 8.751104 0.000000 + 16 H 1.0000 0 1.008 4.652511 4.767741 0.000000 + 17 H 1.0000 0 1.008 -4.652511 4.767741 0.000000 + 18 H 1.0000 0 1.008 -2.359242 8.751104 0.000000 + 19 H 1.0000 0 1.008 -6.399057 -6.418716 0.000000 + 20 H 1.0000 0 1.008 -8.758299 -2.332387 0.000000 + 21 H 1.0000 0 1.008 -6.455240 1.645322 0.000000 + 22 C 6.0000 0 12.011 2.779912 -4.617351 0.000000 + 23 C 6.0000 0 12.011 5.388700 -0.098799 0.000000 + 24 C 6.0000 0 12.011 5.387520 -4.635717 0.000000 + 25 C 6.0000 0 12.011 6.708409 -2.347871 0.000000 + 26 H 1.0000 0 1.008 1.802729 -6.413063 0.000000 + 27 H 1.0000 0 1.008 6.399057 -6.418716 0.000000 + 28 H 1.0000 0 1.008 8.758299 -2.332387 0.000000 + 29 H 1.0000 0 1.008 6.455240 1.645322 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.379920819143 0.00000000 0.00000000 + C 2 1 0 1.410589689485 121.99163165 0.00000000 + C 3 2 1 1.418686000000 118.41188602 0.00000000 + C 4 3 2 1.410589689485 118.41188602 0.00000000 + C 5 4 3 1.379920819143 121.99163165 0.00000000 + C 3 2 1 1.464372560673 121.58812664 180.00000000 + C 4 3 2 1.464372560673 119.99998733 180.00000085 + C 8 4 3 1.418685033522 119.99999013 0.00000000 + C 7 3 2 1.418685033522 119.99999013 180.00000000 + C 9 8 4 1.410590155106 118.41186854 180.00000000 + H 11 9 8 1.081836667482 119.85793098 180.00000000 + C 11 9 8 1.379921226639 121.99165536 0.00000000 + C 13 11 9 1.397968171752 119.59644951 0.00000000 + C 14 13 11 1.379921285641 119.59647837 0.00000000 + H 1 2 3 1.084786977535 119.97080182 180.00000000 + H 2 1 3 1.081836536019 118.15042453 180.00000085 + H 5 4 3 1.081836536019 119.85794381 180.00000000 + H 6 5 4 1.084786977535 119.97080182 180.00000000 + H 13 11 9 1.084785962302 119.97079778 180.00000085 + H 14 13 11 1.084785947393 120.43278738 180.00000000 + H 15 14 13 1.081836309209 118.15043149 180.00000000 + C 10 7 3 1.410590155106 118.41186854 180.00000000 + C 7 3 2 1.410589814564 121.58808241 0.00000000 + C 23 10 7 1.379921226639 121.99165536 0.00000000 + C 24 7 3 1.379921285641 121.99162077 180.00000000 + H 23 10 7 1.081836667482 119.85793098 180.00000000 + H 25 23 10 1.084785962302 119.97079778 180.00000085 + H 26 24 7 1.084785947393 119.97073424 180.00000085 + H 24 7 3 1.081836309209 119.85794775 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.607672434677 0.00000000 0.00000000 + C 2 1 0 2.665628200459 121.99163165 0.00000000 + C 3 2 1 2.680928010028 118.41188602 0.00000000 + C 4 3 2 2.665628200459 118.41188602 0.00000000 + C 5 4 3 2.607672434677 121.99163165 0.00000000 + C 3 2 1 2.767263097701 121.58812664 180.00000000 + C 4 3 2 2.767263097701 119.99998733 180.00000085 + C 8 4 3 2.680926183649 119.99999013 0.00000000 + C 7 3 2 2.680926183649 119.99999013 180.00000000 + C 9 8 4 2.665629080355 118.41186854 180.00000000 + H 11 9 8 2.044375023175 119.85793098 180.00000000 + C 11 9 8 2.607673204733 121.99165536 0.00000000 + C 13 11 9 2.641776988550 119.59644951 0.00000000 + C 14 13 11 2.607673316229 119.59647837 0.00000000 + H 1 2 3 2.049950301185 119.97080182 180.00000000 + H 2 1 3 2.044374774745 118.15042453 180.00000085 + H 5 4 3 2.044374774745 119.85794381 180.00000000 + H 6 5 4 2.049950301185 119.97080182 180.00000000 + H 13 11 9 2.049948382673 119.97079778 180.00000085 + H 14 13 11 2.049948354499 120.43278738 180.00000000 + H 15 14 13 2.044374346136 118.15043149 180.00000000 + C 10 7 3 2.665629080355 118.41186854 180.00000000 + C 7 3 2 2.665628436826 121.58808241 0.00000000 + C 23 10 7 2.607673204733 121.99165536 0.00000000 + C 24 7 3 2.607673316229 121.99162077 180.00000000 + H 23 10 7 2.044375023175 119.85793098 180.00000000 + H 25 23 10 2.049948382673 119.97079778 180.00000085 + H 26 24 7 2.049948354499 119.97073424 180.00000085 + H 24 7 3 2.044374346136 119.85794775 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + Group 2 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11H basis set group => 2 +Atom 12C basis set group => 1 +Atom 13C basis set group => 1 +Atom 14C basis set group => 1 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22C basis set group => 1 +Atom 23C basis set group => 1 +Atom 24C basis set group => 1 +Atom 25C basis set group => 1 +Atom 26H basis set group => 2 +Atom 27H basis set group => 2 +Atom 28H basis set group => 2 +Atom 29H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 9s7p6d4f2g contracted to 9s7p6d4f2g pattern {111111111/1111111/111111/1111/11} + Group 2 Type H : 5s4p3d2f contracted to 5s4p3d2f pattern {11111/1111/111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11H basis set group => 2 +Atom 12C basis set group => 1 +Atom 13C basis set group => 1 +Atom 14C basis set group => 1 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22C basis set group => 1 +Atom 23C basis set group => 1 +Atom 24C basis set group => 1 +Atom 25C basis set group => 1 +Atom 26H basis set group => 2 +Atom 27H basis set group => 2 +Atom 28H basis set group => 2 +Atom 29H basis set group => 2 + + + ************************************************************ + * Program running with 32 parallel MPI-processes * + * working on a shared directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 564 + # of primitive gaussian functions ... 1092 + # of contracted shells ... 252 + # of contracted basis functions ... 708 + Highest angular momentum ... 3 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.025 sec) + + + + ************************************************************ + * Program running with 32 parallel MPI-processes * + * working on a shared directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... 07_Triphenylene + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 120 + Basis Dimension Dim .... 708 + Nuclear Repulsion ENuc .... 1157.8231103215 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.548e-06 +Time for diagonalization ... 0.482 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.767 sec +Total time needed ... 1.256 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 39336 ( 0.0 sec) +# of grid points (after weights+screening) ... 35116 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 35116 +Total number of batches ... 564 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1171 +Average number of shells per batch ... 127.84 (50.73%) +Average number of basis functions per batch ... 329.84 (46.59%) +Average number of large shells per batch ... 84.74 (66.28%) +Average number of large basis fcns per batch ... 226.63 (68.71%) +Maximum spatial batch extension ... 3.17, 3.39, 19.48 au +Average spatial batch extension ... 0.06, 0.06, 0.12 au + +Time for grid setup = 0.389 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) +Transforming the Hamiltonian ... done ( 0.3 sec) +Diagonalizing the Hamiltonian ... done ( 0.4 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 2.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -688.2015609200 0.000000000000 0.03386019 0.00059283 0.1932048 0.7000 + 1 -688.4210767224 -0.219515802374 0.02580174 0.00046242 0.1296877 0.7000 + ***Turning on DIIS*** + 2 -688.5626632066 -0.141586484215 0.05959968 0.00107477 0.0921207 0.0000 + 3 -687.8122227914 0.750440415210 0.01226944 0.00026284 0.0268712 0.0000 + 4 -688.8512913603 -1.039068568931 0.00364650 0.00009009 0.0057487 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -688.84034016 0.0109511983 0.001845 0.001845 0.001675 0.000035 + *** Restarting incremental Fock matrix formation *** + 6 -688.86883577 -0.0284956093 0.001124 0.002496 0.001076 0.000021 + 7 -688.86886662 -0.0000308510 0.000714 0.001969 0.000686 0.000014 + 8 -688.86887773 -0.0000111098 0.000125 0.000170 0.000268 0.000005 + 9 -688.86887845 -0.0000007220 0.000026 0.000078 0.000094 0.000002 + 10 -688.86887854 -0.0000000822 0.000014 0.000038 0.000018 0.000000 + 11 -688.86887854 -0.0000000074 0.000007 0.000026 0.000009 0.000000 + 12 -688.86887854 0.0000000062 0.000004 0.000025 0.000004 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -688.86887852 Eh -18745.07517 eV + +Components: +Nuclear Repulsion : 1157.82311032 Eh 31505.96856 eV +Electronic Energy : -1846.69198884 Eh -50251.04373 eV +One Electron Energy: -3231.21422110 Eh -87925.80902 eV +Two Electron Energy: 1384.52223226 Eh 37674.76529 eV + +Virial components: +Potential Energy : -1376.73703910 Eh -37462.91941 eV +Kinetic Energy : 687.86816057 Eh 18717.84425 eV +Virial Ratio : 2.00145481 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4762e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8710e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.4419e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.0554e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6814e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (07_Triphenylene.gbw) **** + **** DENSITY FILE WAS UPDATED (07_Triphenylene.scfp) **** + **** ENERGY FILE WAS UPDATED (07_Triphenylene.en.tmp) **** + **** THE GBW FILE WAS UPDATED (07_Triphenylene.gbw) **** + **** DENSITY FILE WAS UPDATED (07_Triphenylene.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.250502 -306.1417 + 1 2.0000 -11.250065 -306.1298 + 2 2.0000 -11.250065 -306.1298 + 3 2.0000 -11.249067 -306.1027 + 4 2.0000 -11.249067 -306.1027 + 5 2.0000 -11.248594 -306.0898 + 6 2.0000 -11.236136 -305.7508 + 7 2.0000 -11.236136 -305.7508 + 8 2.0000 -11.236133 -305.7507 + 9 2.0000 -11.235731 -305.7398 + 10 2.0000 -11.235727 -305.7397 + 11 2.0000 -11.235727 -305.7397 + 12 2.0000 -11.234817 -305.7149 + 13 2.0000 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440.8770 + 705 0.0000 16.201933 440.8770 + 706 0.0000 16.386845 445.9087 + 707 0.0000 17.252370 469.4609 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.174125 + 1 C : -0.157489 + 2 C : 0.036232 + 3 C : 0.036233 + 4 C : -0.157489 + 5 C : -0.174125 + 6 C : 0.036233 + 7 C : 0.036232 + 8 C : 0.036229 + 9 C : 0.036229 + 10 C : -0.157489 + 11 H : 0.146019 + 12 C : -0.174126 + 13 C : -0.174125 + 14 C : -0.157490 + 15 H : 0.149364 + 16 H : 0.146019 + 17 H : 0.146019 + 18 H : 0.149364 + 19 H : 0.149365 + 20 H : 0.149364 + 21 H : 0.146019 + 22 C : -0.157489 + 23 C : -0.157490 + 24 C : -0.174126 + 25 C : -0.174125 + 26 H : 0.146019 + 27 H : 0.149365 + 28 H : 0.149364 + 29 H : 0.146019 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.271336 s : 3.271336 + pz : 0.953522 p : 2.800691 + px : 0.888791 + py : 0.958377 + dz2 : 0.005857 d : 0.092223 + dxz : 0.020167 + dyz : 0.012567 + dx2y2 : 0.023910 + dxy : 0.029721 + f0 : 0.001527 f : 0.009875 + f+1 : 0.000822 + f-1 : 0.000819 + f+2 : 0.000912 + f-2 : 0.000582 + f+3 : 0.002552 + f-3 : 0.002663 + 1 C s : 3.208886 s : 3.208886 + pz : 0.962776 p : 2.850693 + px : 0.999759 + py : 0.888158 + dz2 : 0.006260 d : 0.087903 + dxz : 0.006947 + dyz : 0.026656 + dx2y2 : 0.030394 + dxy : 0.017647 + f0 : 0.001510 f : 0.010008 + f+1 : 0.000842 + f-1 : 0.000864 + f+2 : 0.000426 + f-2 : 0.001072 + f+3 : 0.002505 + f-3 : 0.002789 + 2 C s : 3.083161 s : 3.083161 + pz : 0.935510 p : 2.780163 + px : 0.915206 + py : 0.929447 + dz2 : 0.004138 d : 0.088591 + dxz : 0.024941 + dyz : 0.024237 + dx2y2 : 0.016921 + dxy : 0.018354 + f0 : 0.001845 f : 0.011852 + f+1 : 0.000989 + f-1 : 0.001084 + f+2 : 0.000986 + f-2 : 0.000786 + f+3 : 0.002683 + f-3 : 0.003479 + 3 C s : 3.083161 s : 3.083161 + pz : 0.935510 p : 2.780163 + px : 0.915206 + py : 0.929447 + dz2 : 0.004138 d : 0.088591 + dxz : 0.024941 + dyz : 0.024237 + dx2y2 : 0.016921 + dxy : 0.018354 + f0 : 0.001845 f : 0.011852 + f+1 : 0.000989 + f-1 : 0.001084 + f+2 : 0.000986 + f-2 : 0.000786 + f+3 : 0.002683 + f-3 : 0.003479 + 4 C s : 3.208886 s : 3.208886 + pz : 0.962776 p : 2.850693 + px : 0.999759 + py : 0.888158 + dz2 : 0.006260 d : 0.087903 + dxz : 0.006947 + dyz : 0.026656 + dx2y2 : 0.030394 + dxy : 0.017647 + f0 : 0.001510 f : 0.010008 + f+1 : 0.000842 + f-1 : 0.000864 + f+2 : 0.000426 + f-2 : 0.001072 + f+3 : 0.002505 + f-3 : 0.002789 + 5 C s : 3.271336 s : 3.271336 + pz : 0.953522 p : 2.800691 + px : 0.888791 + py : 0.958377 + dz2 : 0.005857 d : 0.092223 + dxz : 0.020167 + dyz : 0.012567 + dx2y2 : 0.023910 + dxy : 0.029721 + f0 : 0.001527 f : 0.009875 + f+1 : 0.000822 + f-1 : 0.000819 + f+2 : 0.000912 + f-2 : 0.000582 + f+3 : 0.002552 + f-3 : 0.002663 + 6 C s : 3.083159 s : 3.083159 + pz : 0.935510 p : 2.780166 + px : 0.919388 + py : 0.925267 + dz2 : 0.004138 d : 0.088591 + dxz : 0.024613 + dyz : 0.024565 + dx2y2 : 0.013196 + dxy : 0.022079 + f0 : 0.001845 f : 0.011852 + f+1 : 0.001031 + f-1 : 0.001042 + f+2 : 0.000953 + f-2 : 0.000819 + f+3 : 0.002683 + f-3 : 0.003479 + 7 C s : 3.083159 s : 3.083159 + pz : 0.935510 p : 2.780166 + px : 0.919388 + py : 0.925267 + dz2 : 0.004138 d : 0.088591 + dxz : 0.024613 + dyz : 0.024565 + dx2y2 : 0.013196 + dxy : 0.022079 + f0 : 0.001845 f : 0.011852 + f+1 : 0.001031 + f-1 : 0.001042 + f+2 : 0.000953 + f-2 : 0.000819 + f+3 : 0.002683 + f-3 : 0.003479 + 8 C s : 3.083161 s : 3.083161 + pz : 0.935510 p : 2.780167 + px : 0.932387 + py : 0.912269 + dz2 : 0.004138 d : 0.088591 + dxz : 0.024212 + dyz : 0.024965 + dx2y2 : 0.022796 + dxy : 0.012479 + f0 : 0.001845 f : 0.011852 + f+1 : 0.001090 + f-1 : 0.000983 + f+2 : 0.000719 + f-2 : 0.001053 + f+3 : 0.002683 + f-3 : 0.003479 + 9 C s : 3.083161 s : 3.083161 + pz : 0.935510 p : 2.780166 + px : 0.932387 + py : 0.912269 + dz2 : 0.004138 d : 0.088591 + dxz : 0.024212 + dyz : 0.024965 + dx2y2 : 0.022796 + dxy : 0.012479 + f0 : 0.001845 f : 0.011852 + f+1 : 0.001090 + f-1 : 0.000983 + f+2 : 0.000719 + f-2 : 0.001053 + f+3 : 0.002683 + f-3 : 0.003479 + 10 C s : 3.208886 s : 3.208886 + pz : 0.962775 p : 2.850693 + px : 0.889571 + py : 0.998346 + dz2 : 0.006260 d : 0.087903 + dxz : 0.022142 + dyz : 0.011461 + dx2y2 : 0.019452 + dxy : 0.028589 + f0 : 0.001510 f : 0.010008 + f+1 : 0.000845 + f-1 : 0.000862 + f+2 : 0.000914 + f-2 : 0.000584 + f+3 : 0.002505 + f-3 : 0.002789 + 11 H s : 0.821754 s : 0.821754 + pz : 0.011124 p : 0.029833 + px : 0.008135 + py : 0.010575 + dz2 : 0.000202 d : 0.002393 + dxz : 0.000166 + dyz : 0.000453 + dx2y2 : 0.000935 + dxy : 0.000638 + 12 C s : 3.271337 s : 3.271337 + pz : 0.953522 p : 2.800691 + px : 0.901628 + py : 0.945540 + dz2 : 0.005857 d : 0.092223 + dxz : 0.021423 + dyz : 0.011311 + dx2y2 : 0.022284 + dxy : 0.031347 + f0 : 0.001527 f : 0.009875 + f+1 : 0.000791 + f-1 : 0.000850 + f+2 : 0.000997 + f-2 : 0.000496 + f+3 : 0.002552 + f-3 : 0.002663 + 13 C s : 3.271337 s : 3.271337 + pz : 0.953522 p : 2.800690 + px : 0.980333 + py : 0.866836 + dz2 : 0.005857 d : 0.092223 + dxz : 0.007511 + dyz : 0.025223 + dx2y2 : 0.034253 + dxy : 0.019378 + f0 : 0.001527 f : 0.009875 + f+1 : 0.000848 + f-1 : 0.000793 + f+2 : 0.000331 + f-2 : 0.001162 + f+3 : 0.002552 + f-3 : 0.002663 + 14 C s : 3.208887 s : 3.208887 + pz : 0.962776 p : 2.850693 + px : 0.942544 + py : 0.945372 + dz2 : 0.006260 d : 0.087903 + dxz : 0.021316 + dyz : 0.012287 + dx2y2 : 0.022215 + dxy : 0.025825 + f0 : 0.001510 f : 0.010008 + f+1 : 0.000872 + f-1 : 0.000834 + f+2 : 0.000907 + f-2 : 0.000591 + f+3 : 0.002505 + f-3 : 0.002789 + 15 H s : 0.822006 s : 0.822006 + pz : 0.010712 p : 0.026400 + px : 0.007804 + py : 0.007884 + dz2 : 0.000169 d : 0.002230 + dxz : 0.000141 + dyz : 0.000436 + dx2y2 : 0.000862 + dxy : 0.000622 + 16 H s : 0.821755 s : 0.821755 + pz : 0.011124 p : 0.029833 + px : 0.009341 + py : 0.009369 + dz2 : 0.000202 d : 0.002393 + dxz : 0.000605 + dyz : 0.000014 + dx2y2 : 0.000501 + dxy : 0.001072 + 17 H s : 0.821755 s : 0.821755 + pz : 0.011124 p : 0.029833 + px : 0.009341 + py : 0.009369 + dz2 : 0.000202 d : 0.002393 + dxz : 0.000605 + dyz : 0.000014 + dx2y2 : 0.000501 + dxy : 0.001072 + 18 H s : 0.822006 s : 0.822006 + pz : 0.010712 p : 0.026400 + px : 0.007804 + py : 0.007884 + dz2 : 0.000169 d : 0.002230 + dxz : 0.000141 + dyz : 0.000436 + dx2y2 : 0.000862 + dxy : 0.000622 + 19 H s : 0.822006 s : 0.822006 + pz : 0.010712 p : 0.026400 + px : 0.007593 + py : 0.008095 + dz2 : 0.000169 d : 0.002230 + dxz : 0.000162 + dyz : 0.000415 + dx2y2 : 0.000869 + dxy : 0.000616 + 20 H s : 0.822006 s : 0.822006 + pz : 0.010712 p : 0.026400 + px : 0.008135 + py : 0.007553 + dz2 : 0.000169 d : 0.002230 + dxz : 0.000563 + dyz : 0.000014 + dx2y2 : 0.000496 + dxy : 0.000988 + 21 H s : 0.821754 s : 0.821754 + pz : 0.011124 p : 0.029833 + px : 0.010589 + py : 0.008121 + dz2 : 0.000202 d : 0.002393 + dxz : 0.000157 + dyz : 0.000462 + dx2y2 : 0.000923 + dxy : 0.000650 + 22 C s : 3.208886 s : 3.208886 + pz : 0.962775 p : 2.850693 + px : 0.889571 + py : 0.998346 + dz2 : 0.006260 d : 0.087903 + dxz : 0.022142 + dyz : 0.011461 + dx2y2 : 0.019452 + dxy : 0.028589 + f0 : 0.001510 f : 0.010008 + f+1 : 0.000845 + f-1 : 0.000862 + f+2 : 0.000914 + f-2 : 0.000584 + f+3 : 0.002505 + f-3 : 0.002789 + 23 C s : 3.208887 s : 3.208887 + pz : 0.962776 p : 2.850693 + px : 0.942544 + py : 0.945372 + dz2 : 0.006260 d : 0.087903 + dxz : 0.021316 + dyz : 0.012287 + dx2y2 : 0.022215 + dxy : 0.025825 + f0 : 0.001510 f : 0.010008 + f+1 : 0.000872 + f-1 : 0.000834 + f+2 : 0.000907 + f-2 : 0.000591 + f+3 : 0.002505 + f-3 : 0.002789 + 24 C s : 3.271337 s : 3.271337 + pz : 0.953522 p : 2.800691 + px : 0.901628 + py : 0.945540 + dz2 : 0.005857 d : 0.092223 + dxz : 0.021423 + dyz : 0.011311 + dx2y2 : 0.022284 + dxy : 0.031347 + f0 : 0.001527 f : 0.009875 + f+1 : 0.000791 + f-1 : 0.000850 + f+2 : 0.000997 + f-2 : 0.000496 + f+3 : 0.002552 + f-3 : 0.002663 + 25 C s : 3.271337 s : 3.271337 + pz : 0.953522 p : 2.800690 + px : 0.980333 + py : 0.866836 + dz2 : 0.005857 d : 0.092223 + dxz : 0.007511 + dyz : 0.025223 + dx2y2 : 0.034253 + dxy : 0.019378 + f0 : 0.001527 f : 0.009875 + f+1 : 0.000848 + f-1 : 0.000793 + f+2 : 0.000331 + f-2 : 0.001162 + f+3 : 0.002552 + f-3 : 0.002663 + 26 H s : 0.821755 s : 0.821755 + pz : 0.011124 p : 0.029833 + px : 0.008135 + py : 0.010575 + dz2 : 0.000202 d : 0.002393 + dxz : 0.000166 + dyz : 0.000453 + dx2y2 : 0.000935 + dxy : 0.000638 + 27 H s : 0.822006 s : 0.822006 + pz : 0.010712 p : 0.026400 + px : 0.007593 + py : 0.008095 + dz2 : 0.000169 d : 0.002230 + dxz : 0.000162 + dyz : 0.000415 + dx2y2 : 0.000869 + dxy : 0.000616 + 28 H s : 0.822006 s : 0.822006 + pz : 0.010712 p : 0.026400 + px : 0.008135 + py : 0.007553 + dz2 : 0.000169 d : 0.002230 + dxz : 0.000563 + dyz : 0.000014 + dx2y2 : 0.000496 + dxy : 0.000988 + 29 H s : 0.821754 s : 0.821754 + pz : 0.011124 p : 0.029833 + px : 0.010589 + py : 0.008121 + dz2 : 0.000202 d : 0.002393 + dxz : 0.000157 + dyz : 0.000462 + dx2y2 : 0.000923 + dxy : 0.000650 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.025339 + 1 C : 0.045543 + 2 C : -0.018990 + 3 C : -0.018990 + 4 C : 0.045543 + 5 C : 0.025339 + 6 C : -0.018990 + 7 C : -0.018990 + 8 C : -0.018990 + 9 C : -0.018990 + 10 C : 0.045543 + 11 H : -0.028135 + 12 C : 0.025339 + 13 C : 0.025339 + 14 C : 0.045543 + 15 H : -0.023757 + 16 H : -0.028135 + 17 H : -0.028135 + 18 H : -0.023757 + 19 H : -0.023757 + 20 H : -0.023757 + 21 H : -0.028135 + 22 C : 0.045543 + 23 C : 0.045543 + 24 C : 0.025339 + 25 C : 0.025339 + 26 H : -0.028135 + 27 H : -0.023757 + 28 H : -0.023757 + 29 H : -0.028135 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.696477 s : 2.696477 + pz : 0.837411 p : 2.815736 + px : 0.995736 + py : 0.982589 + dz2 : 0.027496 d : 0.419553 + dxz : 0.067420 + dyz : 0.034552 + dx2y2 : 0.132068 + dxy : 0.158017 + f0 : 0.002220 f : 0.042895 + f+1 : 0.003294 + f-1 : 0.003087 + f+2 : 0.006050 + f-2 : 0.003484 + f+3 : 0.009024 + f-3 : 0.015736 + 1 C s : 2.690278 s : 2.690278 + pz : 0.840793 p : 2.806065 + px : 0.966006 + py : 0.999266 + dz2 : 0.028066 d : 0.415760 + dxz : 0.016561 + dyz : 0.083953 + dx2y2 : 0.170652 + dxy : 0.116527 + f0 : 0.002175 f : 0.042354 + f+1 : 0.002853 + f-1 : 0.003577 + f+2 : 0.002220 + f-2 : 0.007048 + f+3 : 0.009144 + f-3 : 0.015337 + 2 C s : 2.675803 s : 2.675803 + pz : 0.828911 p : 2.769652 + px : 0.976429 + py : 0.964312 + dz2 : 0.034779 d : 0.519886 + dxz : 0.074408 + dyz : 0.074934 + dx2y2 : 0.166487 + dxy : 0.169277 + f0 : 0.003514 f : 0.053649 + f+1 : 0.003679 + f-1 : 0.003757 + f+2 : 0.006674 + f-2 : 0.005681 + f+3 : 0.009999 + f-3 : 0.020345 + 3 C s : 2.675803 s : 2.675803 + pz : 0.828911 p : 2.769652 + px : 0.976429 + py : 0.964312 + dz2 : 0.034779 d : 0.519886 + dxz : 0.074408 + dyz : 0.074934 + dx2y2 : 0.166487 + dxy : 0.169277 + f0 : 0.003514 f : 0.053649 + f+1 : 0.003679 + f-1 : 0.003757 + f+2 : 0.006674 + f-2 : 0.005681 + f+3 : 0.009999 + f-3 : 0.020345 + 4 C s : 2.690278 s : 2.690278 + pz : 0.840793 p : 2.806065 + px : 0.966006 + py : 0.999266 + dz2 : 0.028066 d : 0.415760 + dxz : 0.016561 + dyz : 0.083953 + dx2y2 : 0.170652 + dxy : 0.116527 + f0 : 0.002175 f : 0.042354 + f+1 : 0.002853 + f-1 : 0.003577 + f+2 : 0.002220 + f-2 : 0.007048 + f+3 : 0.009144 + f-3 : 0.015337 + 5 C s : 2.696477 s : 2.696477 + pz : 0.837411 p : 2.815736 + px : 0.995736 + py : 0.982589 + dz2 : 0.027496 d : 0.419553 + dxz : 0.067420 + dyz : 0.034552 + dx2y2 : 0.132068 + dxy : 0.158017 + f0 : 0.002220 f : 0.042895 + f+1 : 0.003294 + f-1 : 0.003087 + f+2 : 0.006050 + f-2 : 0.003484 + f+3 : 0.009024 + f-3 : 0.015736 + 6 C s : 2.675803 s : 2.675803 + pz : 0.828910 p : 2.769652 + px : 0.981767 + py : 0.958975 + dz2 : 0.034779 d : 0.519886 + dxz : 0.076340 + dyz : 0.073002 + dx2y2 : 0.163957 + dxy : 0.171807 + f0 : 0.003514 f : 0.053649 + f+1 : 0.003730 + f-1 : 0.003706 + f+2 : 0.006514 + f-2 : 0.005842 + f+3 : 0.009999 + f-3 : 0.020345 + 7 C s : 2.675803 s : 2.675803 + pz : 0.828910 p : 2.769652 + px : 0.981767 + py : 0.958975 + dz2 : 0.034779 d : 0.519886 + dxz : 0.076340 + dyz : 0.073002 + dx2y2 : 0.163957 + dxy : 0.171807 + f0 : 0.003514 f : 0.053649 + f+1 : 0.003730 + f-1 : 0.003706 + f+2 : 0.006514 + f-2 : 0.005842 + f+3 : 0.009999 + f-3 : 0.020345 + 8 C s : 2.675803 s : 2.675803 + pz : 0.828911 p : 2.769652 + px : 0.952916 + py : 0.987825 + dz2 : 0.034779 d : 0.519886 + dxz : 0.073266 + dyz : 0.076077 + dx2y2 : 0.173202 + dxy : 0.162562 + f0 : 0.003514 f : 0.053649 + f+1 : 0.003745 + f-1 : 0.003691 + f+2 : 0.005345 + f-2 : 0.007010 + f+3 : 0.009999 + f-3 : 0.020345 + 9 C s : 2.675803 s : 2.675803 + pz : 0.828911 p : 2.769652 + px : 0.952916 + py : 0.987825 + dz2 : 0.034779 d : 0.519886 + dxz : 0.073266 + dyz : 0.076077 + dx2y2 : 0.173202 + dxy : 0.162562 + f0 : 0.003514 f : 0.053649 + f+1 : 0.003745 + f-1 : 0.003691 + f+2 : 0.005345 + f-2 : 0.007010 + f+3 : 0.009999 + f-3 : 0.020345 + 10 C s : 2.690278 s : 2.690278 + pz : 0.840792 p : 2.806064 + px : 0.998784 + py : 0.966488 + dz2 : 0.028066 d : 0.415760 + dxz : 0.068076 + dyz : 0.032439 + dx2y2 : 0.127282 + dxy : 0.159897 + f0 : 0.002175 f : 0.042354 + f+1 : 0.003399 + f-1 : 0.003031 + f+2 : 0.005833 + f-2 : 0.003436 + f+3 : 0.009144 + f-3 : 0.015337 + 11 H s : 0.838205 s : 0.838205 + pz : 0.043615 p : 0.161857 + px : 0.050130 + py : 0.068112 + dz2 : 0.002412 d : 0.028072 + dxz : 0.001996 + dyz : 0.006089 + dx2y2 : 0.009347 + dxy : 0.008228 + 12 C s : 2.696477 s : 2.696477 + pz : 0.837411 p : 2.815736 + px : 1.002476 + py : 0.975849 + dz2 : 0.027496 d : 0.419553 + dxz : 0.067703 + dyz : 0.034269 + dx2y2 : 0.130817 + dxy : 0.159268 + f0 : 0.002220 f : 0.042895 + f+1 : 0.003338 + f-1 : 0.003043 + f+2 : 0.006335 + f-2 : 0.003198 + f+3 : 0.009024 + f-3 : 0.015736 + 13 C s : 2.696477 s : 2.696477 + pz : 0.837410 p : 2.815736 + px : 0.969276 + py : 1.009050 + dz2 : 0.027496 d : 0.419553 + dxz : 0.017835 + dyz : 0.084137 + dx2y2 : 0.172243 + dxy : 0.117843 + f0 : 0.002220 f : 0.042895 + f+1 : 0.002939 + f-1 : 0.003441 + f+2 : 0.001915 + f-2 : 0.007618 + f+3 : 0.009024 + f-3 : 0.015736 + 14 C s : 2.690278 s : 2.690278 + pz : 0.840793 p : 2.806065 + px : 0.983118 + py : 0.982154 + dz2 : 0.028066 d : 0.415760 + dxz : 0.066135 + dyz : 0.034380 + dx2y2 : 0.132834 + dxy : 0.154345 + f0 : 0.002175 f : 0.042354 + f+1 : 0.003393 + f-1 : 0.003037 + f+2 : 0.005849 + f-2 : 0.003419 + f+3 : 0.009144 + f-3 : 0.015337 + 15 H s : 0.843734 s : 0.843734 + pz : 0.042522 p : 0.153033 + px : 0.044680 + py : 0.065832 + dz2 : 0.002389 d : 0.026990 + dxz : 0.001939 + dyz : 0.005829 + dx2y2 : 0.008673 + dxy : 0.008159 + 16 H s : 0.838205 s : 0.838205 + pz : 0.043615 p : 0.161857 + px : 0.081208 + py : 0.037034 + dz2 : 0.002412 d : 0.028072 + dxz : 0.008037 + dyz : 0.000048 + dx2y2 : 0.008146 + dxy : 0.009429 + 17 H s : 0.838205 s : 0.838205 + pz : 0.043615 p : 0.161857 + px : 0.081208 + py : 0.037034 + dz2 : 0.002412 d : 0.028072 + dxz : 0.008037 + dyz : 0.000048 + dx2y2 : 0.008146 + dxy : 0.009429 + 18 H s : 0.843734 s : 0.843734 + pz : 0.042522 p : 0.153033 + px : 0.044680 + py : 0.065832 + dz2 : 0.002389 d : 0.026990 + dxz : 0.001939 + dyz : 0.005829 + dx2y2 : 0.008673 + dxy : 0.008159 + 19 H s : 0.843734 s : 0.843734 + pz : 0.042522 p : 0.153034 + px : 0.043394 + py : 0.067118 + dz2 : 0.002389 d : 0.026990 + dxz : 0.001992 + dyz : 0.005776 + dx2y2 : 0.008679 + dxy : 0.008153 + 20 H s : 0.843734 s : 0.843734 + pz : 0.042522 p : 0.153034 + px : 0.077694 + py : 0.032818 + dz2 : 0.002389 d : 0.026990 + dxz : 0.007722 + dyz : 0.000046 + dx2y2 : 0.007896 + dxy : 0.008936 + 21 H s : 0.838205 s : 0.838205 + pz : 0.043615 p : 0.161857 + px : 0.046026 + py : 0.072216 + dz2 : 0.002412 d : 0.028072 + dxz : 0.002094 + dyz : 0.005991 + dx2y2 : 0.008870 + dxy : 0.008705 + 22 C s : 2.690278 s : 2.690278 + pz : 0.840792 p : 2.806064 + px : 0.998784 + py : 0.966488 + dz2 : 0.028066 d : 0.415760 + dxz : 0.068076 + dyz : 0.032439 + dx2y2 : 0.127282 + dxy : 0.159897 + f0 : 0.002175 f : 0.042354 + f+1 : 0.003399 + f-1 : 0.003031 + f+2 : 0.005833 + f-2 : 0.003436 + f+3 : 0.009144 + f-3 : 0.015337 + 23 C s : 2.690278 s : 2.690278 + pz : 0.840793 p : 2.806065 + px : 0.983118 + py : 0.982154 + dz2 : 0.028066 d : 0.415760 + dxz : 0.066135 + dyz : 0.034380 + dx2y2 : 0.132834 + dxy : 0.154345 + f0 : 0.002175 f : 0.042354 + f+1 : 0.003393 + f-1 : 0.003037 + f+2 : 0.005849 + f-2 : 0.003419 + f+3 : 0.009144 + f-3 : 0.015337 + 24 C s : 2.696477 s : 2.696477 + pz : 0.837411 p : 2.815736 + px : 1.002476 + py : 0.975849 + dz2 : 0.027496 d : 0.419553 + dxz : 0.067703 + dyz : 0.034269 + dx2y2 : 0.130817 + dxy : 0.159268 + f0 : 0.002220 f : 0.042895 + f+1 : 0.003338 + f-1 : 0.003043 + f+2 : 0.006335 + f-2 : 0.003198 + f+3 : 0.009024 + f-3 : 0.015736 + 25 C s : 2.696477 s : 2.696477 + pz : 0.837410 p : 2.815736 + px : 0.969276 + py : 1.009050 + dz2 : 0.027496 d : 0.419553 + dxz : 0.017835 + dyz : 0.084137 + dx2y2 : 0.172243 + dxy : 0.117843 + f0 : 0.002220 f : 0.042895 + f+1 : 0.002939 + f-1 : 0.003441 + f+2 : 0.001915 + f-2 : 0.007618 + f+3 : 0.009024 + f-3 : 0.015736 + 26 H s : 0.838205 s : 0.838205 + pz : 0.043615 p : 0.161857 + px : 0.050130 + py : 0.068112 + dz2 : 0.002412 d : 0.028072 + dxz : 0.001996 + dyz : 0.006089 + dx2y2 : 0.009347 + dxy : 0.008228 + 27 H s : 0.843734 s : 0.843734 + pz : 0.042522 p : 0.153034 + px : 0.043394 + py : 0.067118 + dz2 : 0.002389 d : 0.026990 + dxz : 0.001992 + dyz : 0.005776 + dx2y2 : 0.008679 + dxy : 0.008153 + 28 H s : 0.843734 s : 0.843734 + pz : 0.042522 p : 0.153034 + px : 0.077694 + py : 0.032818 + dz2 : 0.002389 d : 0.026990 + dxz : 0.007722 + dyz : 0.000046 + dx2y2 : 0.007896 + dxy : 0.008936 + 29 H s : 0.838205 s : 0.838205 + pz : 0.043615 p : 0.161857 + px : 0.046026 + py : 0.072216 + dz2 : 0.002412 d : 0.028072 + dxz : 0.002094 + dyz : 0.005991 + dx2y2 : 0.008870 + dxy : 0.008705 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1741 6.0000 -0.1741 3.8055 3.8055 -0.0000 + 1 C 6.1575 6.0000 -0.1575 3.8275 3.8275 -0.0000 + 2 C 5.9638 6.0000 0.0362 3.9912 3.9912 -0.0000 + 3 C 5.9638 6.0000 0.0362 3.9912 3.9912 -0.0000 + 4 C 6.1575 6.0000 -0.1575 3.8275 3.8275 -0.0000 + 5 C 6.1741 6.0000 -0.1741 3.8055 3.8055 -0.0000 + 6 C 5.9638 6.0000 0.0362 3.9912 3.9912 -0.0000 + 7 C 5.9638 6.0000 0.0362 3.9913 3.9913 -0.0000 + 8 C 5.9638 6.0000 0.0362 3.9913 3.9913 -0.0000 + 9 C 5.9638 6.0000 0.0362 3.9913 3.9913 -0.0000 + 10 C 6.1575 6.0000 -0.1575 3.8275 3.8275 -0.0000 + 11 H 0.8540 1.0000 0.1460 0.9839 0.9839 -0.0000 + 12 C 6.1741 6.0000 -0.1741 3.8055 3.8055 -0.0000 + 13 C 6.1741 6.0000 -0.1741 3.8055 3.8055 -0.0000 + 14 C 6.1575 6.0000 -0.1575 3.8275 3.8275 -0.0000 + 15 H 0.8506 1.0000 0.1494 0.9810 0.9810 -0.0000 + 16 H 0.8540 1.0000 0.1460 0.9839 0.9839 0.0000 + 17 H 0.8540 1.0000 0.1460 0.9839 0.9839 -0.0000 + 18 H 0.8506 1.0000 0.1494 0.9810 0.9810 -0.0000 + 19 H 0.8506 1.0000 0.1494 0.9810 0.9810 0.0000 + 20 H 0.8506 1.0000 0.1494 0.9810 0.9810 -0.0000 + 21 H 0.8540 1.0000 0.1460 0.9839 0.9839 -0.0000 + 22 C 6.1575 6.0000 -0.1575 3.8275 3.8275 -0.0000 + 23 C 6.1575 6.0000 -0.1575 3.8275 3.8275 0.0000 + 24 C 6.1741 6.0000 -0.1741 3.8055 3.8055 -0.0000 + 25 C 6.1741 6.0000 -0.1741 3.8055 3.8055 -0.0000 + 26 H 0.8540 1.0000 0.1460 0.9839 0.9839 -0.0000 + 27 H 0.8506 1.0000 0.1494 0.9810 0.9810 -0.0000 + 28 H 0.8506 1.0000 0.1494 0.9810 0.9810 -0.0000 + 29 H 0.8540 1.0000 0.1460 0.9839 0.9839 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.4342 B( 0-C , 5-C ) : 1.2928 B( 0-C , 15-H ) : 0.9825 +B( 1-C , 2-C ) : 1.3245 B( 1-C , 16-H ) : 0.9707 B( 2-C , 3-C ) : 1.3686 +B( 2-C , 6-C ) : 1.1476 B( 3-C , 4-C ) : 1.3245 B( 3-C , 7-C ) : 1.1476 +B( 4-C , 5-C ) : 1.4342 B( 4-C , 17-H ) : 0.9707 B( 5-C , 18-H ) : 0.9825 +B( 6-C , 9-C ) : 1.3686 B( 6-C , 23-C ) : 1.3245 B( 7-C , 8-C ) : 1.3686 +B( 7-C , 14-C ) : 1.3245 B( 8-C , 9-C ) : 1.1476 B( 8-C , 10-C ) : 1.3245 +B( 9-C , 22-C ) : 1.3245 B( 10-C , 11-H ) : 0.9707 B( 10-C , 12-C ) : 1.4342 +B( 12-C , 13-C ) : 1.2928 B( 12-C , 19-H ) : 0.9825 B( 13-C , 14-C ) : 1.4342 +B( 13-C , 20-H ) : 0.9825 B( 14-C , 21-H ) : 0.9707 B( 22-C , 24-C ) : 1.4342 +B( 22-C , 26-H ) : 0.9707 B( 23-C , 25-C ) : 1.4342 B( 23-C , 29-H ) : 0.9707 +B( 24-C , 25-C ) : 1.2928 B( 24-C , 27-H ) : 0.9825 B( 25-C , 28-H ) : 0.9825 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 7 min 55 sec + +Total time .... 475.578 sec +Sum of individual times .... 470.324 sec ( 98.9%) + +Fock matrix formation .... 452.514 sec ( 95.2%) +Diagonalization .... 4.840 sec ( 1.0%) +Density matrix formation .... 0.281 sec ( 0.1%) +Population analysis .... 0.851 sec ( 0.2%) +Initial guess .... 1.848 sec ( 0.4%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.463 sec ( 0.7%) +SOSCF solution .... 6.137 sec ( 1.3%) + + + ************************************************************ + * Program running with 32 parallel MPI-processes * + * working on a shared directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (36 el) +Reference Wavefunction ... RHF + Internal Orbitals: 18 ... 59 ( 42 MO's/ 84 electrons) + Virtual Orbitals: 60 ... 707 (648 MO's ) +Number of AO's ... 708 +Number of electrons ... 120 +Number of correlated electrons ... 84 + +Algorithmic settings +-------------------- +Integral transformation ... All integrals via the RI transformation +K(C) Formation ... RI-DLPNO + PNO-Integral Storage ... ON DISK + PNO occupation number cut-off ... 3.330e-07 + Singles PNO occupation number cut-off ... 9.990e-09 + PNO Mulliken prescreening cut-off ... 1.000e-03 + Domain cut-off (Mulliken population) ... 1.000e-03 + PNO Normalization ... 1 +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Singles Fock matrix elements calculated using PNOs. + +Memory handling: +---------------- +Maximum memory for working arrays ... 8000 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... NO + J+K operators ... NO + DIIS vectors ... NO + 3-external integrals ... NO + 4-external integrals ... NO + +Localization treatment: +----------------------- +Localization option ... 6 +Localization threshhold ... -1.0e+00 +Using relative localization threshhold ... 1.0e-08 +Neglect threshold for strong pairs ... 1.000e-04 Eh +Prescreening threshold for very weak pairs ... 1.000e-06 Eh + +Initializing the integral package ... done +Localizing the valence orbitals +------------------------------------------------------------------------------ + ORCA ORBITAL LOCALIZATION +------------------------------------------------------------------------------ + +Input orbitals are from ... 07_Triphenylene.gbw +Output orbitals are to ... 07_Triphenylene.loc +Max. number of iterations ... 128 +Localizations seeded randomly ... off +Convergence tolerance ... 1.000e-06 +Using relative localization threshhold ... 1.000e-08 +Treshold for strong local MOs ... 9.500e-01 +Treshold for bond MOs ... 8.500e-01 +Operator ... 0 +Orbital range for localization ... 18 to 59 +Localization criterion ... FOSTER-BOYS (AUGMENTED HESSIAN) +Doing the dipole integrals ... o.k. +Initial value of the localization sum : 1133.703101 +ITERATION 0 : L= 1325.0363155547 DL= 1.91e+02 (AVERGE_DL)= 0.4714043744 +ITERATION 1 : L= 1390.1492626194 DL= 6.51e+01 (AVERGE_DL)= 0.2749996243 +ITERATION 2 : L= 1394.8407366379 DL= 4.69e+00 (AVERGE_DL)= 0.0738164376 +ITERATION 3 : L= 1395.2727280886 DL= 4.32e-01 (AVERGE_DL)= 0.0223993801 +ITERATION 4 : L= 1395.3311758486 DL= 5.84e-02 (AVERGE_DL)= 0.0082391491 +ITERATION 5 : L= 1395.3388144837 DL= 7.64e-03 (AVERGE_DL)= 0.0029785597 +ITERATION 6 : L= 1395.3398268715 DL= 1.01e-03 (AVERGE_DL)= 0.0010843560 +ITERATION 7 : L= 1395.3399624538 DL= 1.36e-04 (AVERGE_DL)= 0.0003968258 +ITERATION 8 : L= 1395.3399807008 DL= 1.82e-05 (AVERGE_DL)= 0.0001455772 +ITERATION 9 : L= 1395.3399831526 DL= 2.45e-06 (AVERGE_DL)= 0.0000533635 +ITERATION 10 : L= 1395.3399834895 DL= 3.37e-07 (AVERGE_DL)= 0.0000197819 +LOCALIZATION SUM CONVERGED + +------------------------------------------------------ +AUGMENTED HESSIAN OPTIMIZATION OF FOSTER-BOYS ORBITALS +------------------------------------------------------ + +Spin operator: 0 +Orbital window: 18 to 59 +Number of iterations: 128 +Gradient tolerance: 1.000e-06 +Number of pairs: 861 +Davidson threshold: 2000 +Diagonalization method: LAPACK +Iter: 0 L: 1395.3399834895 Grad. norm: 7.337158e-03 + *** Likely close to a maximum now. *** + Augmented Hessian eigenvalues: 2.36e-07 -3.34e+00 -3.35e+00 -3.35e+00 ... +Iter: 1 L: 1395.3399836074 Grad. norm: 4.930132e-08 +LOCALIZATION HAS CONVERGED. + +Eigenvalues of the Hessian: + 0 -3.339e+00 + 1 -3.346e+00 + 2 -3.346e+00 + 3 -3.717e+00 + 4 -3.717e+00 + 5 -3.717e+00 + 6 -3.792e+00 + 7 -3.809e+00 + 8 -3.809e+00 + 9 -1.169e+01 + ... + + +------------------------------------------------------------------------------- + LOCALIZED MOLECULAR ORBITAL COMPOSITIONS +------------------------------------------------------------------------------- + +The Mulliken populations for each LMO on each atom are computed +The LMO`s will be ordered according to atom index and type + (A) Strongly localized MO`s have populations of >=0.950 on one atom + (B) Two center bond orbitals have populations of >=0.850 on two atoms + (C) Other MO`s are considered to be `delocalized` + +FOUND - 0 strongly local MO`s + - 42 two center bond MO`s + - 0 significantly delocalized MO`s + +Bond-like localized orbitals: +MO 59: 29H - 0.435799 and 23C - 0.589657 +MO 58: 28H - 0.434719 and 25C - 0.599481 +MO 57: 27H - 0.434719 and 24C - 0.599481 +MO 56: 26H - 0.435799 and 22C - 0.589657 +MO 55: 25C - 0.523648 and 24C - 0.523648 +MO 54: 25C - 0.476280 and 23C - 0.469720 +MO 53: 25C - 0.476280 and 23C - 0.469720 +MO 52: 24C - 0.476280 and 22C - 0.469719 +MO 51: 24C - 0.476280 and 22C - 0.469719 +MO 50: 23C - 0.536663 and 6C - 0.491379 +MO 49: 22C - 0.536664 and 9C - 0.491379 +MO 48: 21H - 0.435799 and 14C - 0.589657 +MO 47: 20H - 0.434719 and 13C - 0.599481 +MO 46: 19H - 0.434719 and 12C - 0.599481 +MO 45: 18H - 0.434719 and 5C - 0.599480 +MO 44: 17H - 0.435799 and 4C - 0.589656 +MO 43: 16H - 0.435799 and 1C - 0.589656 +MO 42: 15H - 0.434719 and 0C - 0.599480 +MO 41: 14C - 0.469720 and 13C - 0.476280 +MO 40: 14C - 0.469720 and 13C - 0.476280 +MO 39: 14C - 0.536663 and 7C - 0.491379 +MO 38: 13C - 0.523648 and 12C - 0.523648 +MO 37: 12C - 0.476280 and 10C - 0.469719 +MO 36: 12C - 0.476280 and 10C - 0.469719 +MO 35: 11H - 0.435799 and 10C - 0.589657 +MO 34: 10C - 0.536664 and 8C - 0.491379 +MO 33: 9C - 0.521361 and 8C - 0.521361 +MO 32: 9C - 0.455190 and 6C - 0.455190 +MO 31: 9C - 0.455190 and 6C - 0.455190 +MO 30: 8C - 0.455190 and 7C - 0.455190 +MO 29: 8C - 0.455190 and 7C - 0.455190 +MO 28: 7C - 0.521361 and 3C - 0.521361 +MO 27: 6C - 0.521361 and 2C - 0.521361 +MO 26: 5C - 0.476280 and 4C - 0.469720 +MO 25: 5C - 0.476280 and 4C - 0.469720 +MO 24: 5C - 0.523648 and 0C - 0.523648 +MO 23: 4C - 0.536663 and 3C - 0.491379 +MO 22: 3C - 0.455190 and 2C - 0.455190 +MO 21: 3C - 0.455190 and 2C - 0.455190 +MO 20: 2C - 0.491379 and 1C - 0.536663 +MO 19: 1C - 0.469720 and 0C - 0.476280 +MO 18: 1C - 0.469720 and 0C - 0.476280 +Localized MO's were stored in: 07_Triphenylene.loc + +Localizing the core orbitals +------------------------------------------------------------------------------ + ORCA ORBITAL LOCALIZATION +------------------------------------------------------------------------------ + +Input orbitals are from ... 07_Triphenylene.loc +Output orbitals are to ... 07_Triphenylene.loc +Max. number of iterations ... 128 +Localizations seeded randomly ... off +Convergence tolerance ... 1.000e-06 +Using relative localization threshhold ... 1.000e-08 +Treshold for strong local MOs ... 9.500e-01 +Treshold for bond MOs ... 8.500e-01 +Operator ... 0 +Orbital range for localization ... 0 to 17 +Localization criterion ... FOSTER-BOYS (AUGMENTED HESSIAN) +Doing the dipole integrals ... o.k. +Initial value of the localization sum : 521.906465 +ITERATION 0 : L= 521.9065296437 DL= 6.46e-05 (AVERGE_DL)= 0.0006500319 +ITERATION 1 : L= 521.9065296437 DL= 0.00e+00 (AVERGE_DL)= 0.0000000000 +LOCALIZATION SUM CONVERGED + +------------------------------------------------------ +AUGMENTED HESSIAN OPTIMIZATION OF FOSTER-BOYS ORBITALS +------------------------------------------------------ + +Spin operator: 0 +Orbital window: 0 to 17 +Number of iterations: 128 +Gradient tolerance: 1.000e-06 +Number of pairs: 153 +Davidson threshold: 2000 +Diagonalization method: LAPACK +Iter: 0 L: 521.9065296437 Grad. norm: 1.687084e-03 + *** Likely close to a maximum now. *** + Augmented Hessian eigenvalues: 4.70e-09 -2.72e+01 -2.72e+01 -2.72e+01 ... +Iter: 1 L: 521.9065296461 Grad. norm: 3.617145e-15 +LOCALIZATION HAS CONVERGED. + +Eigenvalues of the Hessian: + 0 -2.720e+01 + 1 -2.720e+01 + 2 -2.720e+01 + 3 -2.720e+01 + 4 -2.720e+01 + 5 -2.720e+01 + 6 -2.792e+01 + 7 -2.792e+01 + 8 -2.792e+01 + 9 -2.842e+01 + ... + + +------------------------------------------------------------------------------- + LOCALIZED MOLECULAR ORBITAL COMPOSITIONS +------------------------------------------------------------------------------- + +The Mulliken populations for each LMO on each atom are computed +The LMO`s will be ordered according to atom index and type + (A) Strongly localized MO`s have populations of >=0.950 on one atom + (B) Two center bond orbitals have populations of >=0.850 on two atoms + (C) Other MO`s are considered to be `delocalized` + +FOUND - 18 strongly local MO`s + - 0 two center bond MO`s + - 0 significantly delocalized MO`s + +Rather strongly localized orbitals: +MO 17: 25C - 1.001811 +MO 16: 24C - 1.001811 +MO 15: 23C - 1.002720 +MO 14: 22C - 1.002720 +MO 13: 14C - 1.002720 +MO 12: 13C - 1.001811 +MO 11: 12C - 1.001811 +MO 10: 10C - 1.002720 +MO 9: 9C - 1.003773 +MO 8: 8C - 1.003773 +MO 7: 7C - 1.003773 +MO 6: 6C - 1.003773 +MO 5: 5C - 1.001811 +MO 4: 4C - 1.002720 +MO 3: 3C - 1.003773 +MO 2: 2C - 1.003773 +MO 1: 1C - 1.002720 +MO 0: 0C - 1.001811 +Localized MO's were stored in: 07_Triphenylene.loc + +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 +Warning: internal orbitals are localized - no re-canonicalization of internal orbitals +Warning: UsePNO is turned on - no re-canonicalization of internal and virtual orbitals + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +: 11608971 b 5045313 skpd ( 43.5%) 0.638 s ( 0.000 ms/b) +: 32405868 b 12983593 skpd ( 40.1%) 2.518 s ( 0.000 ms/b) +: 19031100 b 8323950 skpd ( 43.7%) 2.161 s ( 0.000 ms/b) +: 7516080 b 3400132 skpd ( 45.2%) 1.078 s ( 0.000 ms/b) +: 11621016 b 4146010 skpd ( 35.7%) 1.211 s ( 0.000 ms/b) +: 13297680 b 5232913 skpd ( 39.4%) 1.415 s ( 0.000 ms/b) +: 5116716 b 2033240 skpd ( 39.7%) 0.563 s ( 0.000 ms/b) +: 3945942 b 1671038 skpd ( 42.3%) 0.363 s ( 0.000 ms/b) +: 2948616 b 1268600 skpd ( 43.0%) 0.398 s ( 0.000 ms/b) +: 635976 b 272379 skpd ( 42.8%) 0.148 s ( 0.000 ms/b) +: 22622901 b 8187599 skpd ( 36.2%) 1.574 s ( 0.000 ms/b) +: 26567700 b 10625284 skpd ( 40.0%) 3.381 s ( 0.000 ms/b) +: 10492560 b 4357602 skpd ( 41.5%) 1.930 s ( 0.000 ms/b) +: 16223112 b 5153372 skpd ( 31.8%) 2.345 s ( 0.000 ms/b) +: 18563760 b 6551018 skpd ( 35.3%) 2.505 s ( 0.000 ms/b) +: 7143012 b 2535178 skpd ( 35.5%) 1.406 s ( 0.000 ms/b) +: 5508594 b 2106322 skpd ( 38.2%) 1.027 s ( 0.000 ms/b) +: 4116312 b 1610692 skpd ( 39.1%) 1.126 s ( 0.000 ms/b) +: 887832 b 346900 skpd ( 39.1%) 0.413 s ( 0.001 ms/b) +: 7803225 b 3453100 skpd ( 44.3%) 0.935 s ( 0.000 ms/b) +: 6162000 b 2845052 skpd ( 46.2%) 1.059 s ( 0.000 ms/b) +: 9527400 b 3350404 skpd ( 35.2%) 1.526 s ( 0.000 ms/b) +: 10902000 b 4314200 skpd ( 39.6%) 2.356 s ( 0.000 ms/b) +: 4194900 b 1688704 skpd ( 40.3%) 1.327 s ( 0.001 ms/b) +: 3235050 b 1401108 skpd ( 43.3%) 0.994 s ( 0.001 ms/b) +: 2417400 b 1068558 skpd ( 44.2%) 1.221 s ( 0.001 ms/b) +: 521400 b 229168 skpd ( 44.0%) 0.506 s ( 0.002 ms/b) +: 1217580 b 589811 skpd ( 48.4%) 0.406 s ( 0.001 ms/b) +: 3762720 b 1375792 skpd ( 36.6%) 1.012 s ( 0.000 ms/b) +: 4305600 b 1775868 skpd ( 41.2%) 1.739 s ( 0.001 ms/b) +: 1656720 b 705094 skpd ( 42.6%) 0.999 s ( 0.001 ms/b) +: 1277640 b 581706 skpd ( 45.5%) 0.738 s ( 0.001 ms/b) +: 954720 b 446744 skpd ( 46.8%) 0.925 s ( 0.002 ms/b) +: 205920 b 97726 skpd ( 47.5%) 0.413 s ( 0.004 ms/b) +: 2910078 b 809437 skpd ( 27.8%) 0.590 s ( 0.000 ms/b) +: 6657120 b 2041314 skpd ( 30.7%) 2.029 s ( 0.000 ms/b) +: 2561544 b 786648 skpd ( 30.7%) 1.143 s ( 0.001 ms/b) +: 1975428 b 660659 skpd ( 33.4%) 0.918 s ( 0.001 ms/b) +: 1476144 b 502140 skpd ( 34.0%) 1.090 s ( 0.001 ms/b) +: 318384 b 109100 skpd ( 34.3%) 0.415 s ( 0.002 ms/b) +: 3810180 b 1325525 skpd ( 34.8%) 1.992 s ( 0.001 ms/b) +: 2931120 b 1029026 skpd ( 35.1%) 2.191 s ( 0.001 ms/b) +: 2260440 b 868404 skpd ( 38.4%) 1.763 s ( 0.001 ms/b) +: 1689120 b 662484 skpd ( 39.2%) 2.132 s ( 0.002 ms/b) +: 364320 b 143392 skpd ( 39.4%) 0.870 s ( 0.004 ms/b) +: 564453 b 203787 skpd ( 36.1%) 0.777 s ( 0.002 ms/b) +: 869778 b 343466 skpd ( 39.5%) 1.153 s ( 0.002 ms/b) +: 649944 b 265820 skpd ( 40.9%) 1.406 s ( 0.004 ms/b) +: 140184 b 58392 skpd ( 41.7%) 0.563 s ( 0.007 ms/b) +: 335790 b 147121 skpd ( 43.8%) 0.481 s ( 0.003 ms/b) +: 501228 b 224414 skpd ( 44.8%) 1.088 s ( 0.004 ms/b) +: 108108 b 48276 skpd ( 44.7%) 0.445 s ( 0.007 ms/b) +: 187578 b 88322 skpd ( 47.1%) 0.699 s ( 0.007 ms/b) +: 80784 b 38370 skpd ( 47.5%) 0.552 s ( 0.013 ms/b) +: 8778 b 4368 skpd ( 49.8%) 0.131 s ( 0.030 ms/b) +Time needed for Fock operator ... 65.353 sec +Reference energy ... -688.868878529 + +-------------- +DLPNO SETTINGS (2015 fully linear scaling implementation) +-------------- + +TCutMKN: 1.000e-03 +TCutPAO: 1.000e-03 +TCutPNO: 3.330e-07 +TCutPNOSingles: 9.990e-09 +TCutEN: 9.700e-01 +TCutPAOExt: 1.000e-01 +TCutPairs: 1.000e-04 +TCutPre: 1.000e-06 +TCutOSV: 1.000e-06 +TCutDOij: 1.000e-05 +TCutDO: 1.000e-02 +TCutC: 1.000e-04 +TCutCPAO: 1.000e-03 +TCutCMO: 1.000e-03 +TScaleDOMP2PreScr: 2.000e+00 +TScaleMKNMP2PreScr:1.000e+01 +TScalePNOMP2PreScr:1.000e+00 +PAO overlap thresh 1.000e-08 +Using PNOs for Singles Fock computation +Use new domains +Use fully linear algorithm +TCutTNO: 1.000e-09 +TCutMP2Pairs: 1.000e-05 +TCutDOStrong: 2.000e-03 +TCutMKNStrong: 1.000e-02 +TCutMKNWeak: 1.000e-01 +TCutDOWeak: 4.000e-03 +NTCutTNO: 1 + +-------------------------- +Calculating differential overlap integrals ... ok +-------------------------- +ELECTRON PAIR PRESCREENING +-------------------------- + +Dipole-based pair screening .... used + + TCutDOij = 1.000000e-05 + TCutPre = 1.000000e-06 + .... Finished loop over pairs +Total time spent in the prescreening ... 0.111 sec +sum of pair energies estimated for screened out pairs ... 0.000000000000 Eh +Thresholds for map construction and integral transformation for crude MP2: + TCutMKN ... 1.0e-02 + TCutDO ... 2.0e-02 + TCutPairs ... 1.0e-04 + TCutPNO_CrudeMP2 ... 3.3e-07 + TCutPNOSingles_CrudeMP2 ... 1.0e-08 +-------------------------------- +LOCAL RI TRANSFORMATION (IAVPAO) +-------------------------------- + +Orbital window: 18 to 59 +Number of PAOs: 708 +Basis functions: 708 (252 shells) +Aux. functions: 2460 (672 shells) + +Processing maps (0.1 sec) +Average map sizes: + Aux shells -> MOs 42.0 + Aux shells -> PAOs 708.0 + MOs -> AO shells 233.9 + PAOs -> AO shells 252.0 + +Calculating integrals (5.6 sec, 558.123 MB) +Sorting integrals (5.3 sec, 558.095 MB) +Total time for the integral transformation: 11.5 sec +-------------------------------- +INITIAL GUESS AND PNO GENERATION +-------------------------------- + +PNO truncation parameters .... + PAOOverlapThresh = 1.000e-08 + + TCutPairs = 1.000e-04 + TCutPNO = 3.330e-07 + TCutPNOSingles = 9.990e-09 + TCutMP2Pairs = 1.000e-05 + TCutMKN = 1.000e-02 + TCutDO = 2.000e-02 + +Pair selection .... not used +Type of local MP2 treatment .... semi-local MP2 +Strategy for PNO selection .... occupation number selection +Pair density normalization .... MP2 norm +Spin component scaling .... not used + + .... Finished loop over pairs +Making pair pair interaction lists ... done + + =========================== + 510 OF 903 PAIRS ARE KEPT CCSD PAIRS + 270 OF 903 PAIRS ARE KEPT MP2 PAIRS FOR (T) + 123 OF 903 PAIRS ARE SKIPPED + =========================== + +Total time spent in the initial guess ... 35.858 sec +SL-MP2 correlation energy (all non-screened pairs) ... -2.677734999197 Eh + +Initial PNO correlation energy ... -2.655720522200 Eh +sum of pair energies prescreened and skipped MP2 pairs... -0.000602456976 Eh +sum of pair energies of crude MP2 skipped pairs only ... -0.000602456976 Eh +sum of MP2 pair energies for pairs that were not kept ... -0.011681427884 Eh +sum of PNO error estimates for the kept pairs ... -0.010333049114 Eh + -------------------- +sum of all corrections -0.022014476998 +Initial total correlation energy -2.677734999197 +Thresholds for map construction and integral transformation for fine MP2 and CCSD(T) calculation: + TCutMKN ... 1.0e-03 + TCutDO ... 1.0e-02 + TCutPairs ... 1.0e-04 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +Thresholds for map construction and integral transformation for strong Triples: + TCutMKN ... 1.0e-02 + TCutDO ... 2.0e-02 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +Thresholds for map construction and integral transformation for weak Triples: + TCutMKN ... 1.0e-01 + TCutDO ... 4.0e-02 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +-------------------------------- +LOCAL RI TRANSFORMATION (IAVPAO) +-------------------------------- + +Orbital window: 18 to 59 +Number of PAOs: 708 +Basis functions: 708 (252 shells) +Aux. functions: 2460 (672 shells) + +Processing maps (0.1 sec) +Average map sizes: + Aux shells -> MOs 41.6 + Aux shells -> PAOs 708.0 + MOs -> AO shells 233.9 + PAOs -> AO shells 252.0 + +Calculating integrals (5.1 sec, 553.650 MB) +Sorting integrals (6.2 sec, 553.622 MB) +Total time for the integral transformation: 12.3 sec +-------------------------------- +INITIAL GUESS AND PNO GENERATION +-------------------------------- + +PNO truncation parameters .... + PAOOverlapThresh = 1.000e-08 + + TCutPairs = 1.000e-04 + TCutPNO = 3.330e-07 + TCutPNOSingles = 9.990e-09 + TCutMP2Pairs = 1.000e-05 + TCutMKN = 1.000e-03 + TCutDO = 1.000e-02 + +Pair selection .... not used +Type of local MP2 treatment .... semi-local MP2 +Strategy for PNO selection .... occupation number selection +Pair density normalization .... MP2 norm +Spin component scaling .... not used + + .... Finished loop over pairs + + PNO Occupation Number Statistics: + | Av. % of trace(Dij) retained ... 96.722039947008 + | sigma^2 in % of trace(Dij) retained ... 1.22e+01 + | Av. % of trace(Di) retained ... 99.998683356292 + | sigma^2 in % of trace(Di) retained ... 2.23e-07 + Distributions of % trace(Dij) recovered: + | >= 99.9 ... 141 ( 18.1 % of all pairs) + | [80.0, 90.0) ... 36 ( 4.6 % of all pairs) + | [90.0, 99.0) ... 408 ( 52.3 % of all pairs) + | [99.0, 99.9) ... 195 ( 25.0 % of all pairs) + Distributions of % trace(Di) recovered : + | >= 99.9 ... 42 (100.0 % of all I-pairs ) + +Making pair pair interaction lists ... done + + =========================== + 510 OF 780 PAIRS ARE KEPT + =========================== + +Total time spent in the initial guess ... 123.103 sec +SL-MP2 correlation energy (all non-screened pairs) ... -2.678939584799 Eh + +Initial PNO correlation energy ... -2.657403506812 Eh +sum of pair energies estimated for screened out pairs ... -0.000602456976 Eh +sum of MP2 pair energies for pairs that were not kept ... -0.011073207869 Eh +sum of PNO error estimates for the kept pairs ... -0.010462870117 Eh + -------------------- +sum of all corrections -0.022138534962 +Initial total correlation energy -2.679542041775 +Thresholds for map construction and integral transformation for fine MP2 and CCSD(T) calculation: + TCutMKN ... 1.0e-03 + TCutDO ... 1.0e-02 + TCutPairs ... 1.0e-04 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +Time for aux screen maps: 0.027 +Time for maps after fine MP2: 0.126 +----------------------------- +LOCAL RI TRANSFORMATION (IJV) +----------------------------- + +Orbital window: 18 to 59 +Basis functions: 708 (252 shells) +Aux. functions: 2460 (672 shells) + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> MOs(i) 39.0 + Aux shells -> MOs(j) 42.0 + MOs -> AO shells 233.9 + +Calculating integrals (4.1 sec, 30.959 MB) +Sorting integrals (1.3 sec, 30.931 MB) +Total time for the integral transformation: 5.5 sec +-------------------------------- +LOCAL RI TRANSFORMATION (VABPAO) +-------------------------------- + +Number of PAOs: 708 +Basis functions: 708 (252 shells) +Aux. functions: 2460 (672 shells) + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> PAOs 708.0 + PAOs -> AO shells 252.0 + +Calculating integrals (73.7 sec, 18590.176 MB) +Finished + + +------------------------------------- +Pair Pair Term precalculation with +RI-(ij|mn) and (im|jn) transformation +ON THE FLY +------------------------------------- + + IBatch 1 (of 2) ... done ( 390.014 sec) + IBatch 2 (of 2) ... done ( 193.809 sec) +Total EXT ... 583.824 sec + +--------------------- +RI-PNO TRANSFORMATION +--------------------- + +Total Number of PNOs ... 19794 +Average number of PNOs per pair ... 38 +Maximal number of PNOs per pair ... 82 + #pairs with 1 - 5 PNOs : 0 + #pairs with 6 - 10 PNOs : 0 + #pairs with 11 - 15 PNOs : 36 + #pairs with 16 - 20 PNOs : 66 + #pairs with 21 - 25 PNOs : 18 + #pairs with 26 - 30 PNOs : 51 + #pairs with 31 - 35 PNOs : 96 + #pairs with 36 - 40 PNOs : 48 + #pairs with 41 - 45 PNOs : 21 + #pairs with 46 - 50 PNOs : 27 + #pairs with 51 - 55 PNOs : 30 + #pairs with 56 - 60 PNOs : 54 + #pairs with 61 - 65 PNOs : 12 + #pairs with 66 - 70 PNOs : 6 + #pairs with 71 - 75 PNOs : 36 + #pairs with 76 - 80 PNOs : 6 + #pairs with 81 - 85 PNOs : 3 + +Generation of (ij|ab)[P] integrals ... on +Generation of (ia|bc)[P],(ja|bc)[P] integrals ... on +Storage of 3 and 4 external integrals ... on +Generation of ALL (ka|bc)[P] integrals ... on +Keep RI integrals in memory ... off + +Ibatch: 1 (of 1) +Starting 2-4 index PNO integral generation ... done + +Timings: +Total PNO integral transformation time ... 390.936 sec +Size of the 3-external file ... 384 MB +Size of the 4-external file ... 2855 MB +Size of the IKJL file ... 0 MB +Size of the all 3-external file ... 8036 MB +Size of the 1-external file ... 18 MB + +Making pair/pair overlap matrices ... done ( 120.580 sec) +Size of the pair overlap file ... 2193 MB +Redoing the guess amplitudes ... done ( 0.077 sec) + +------------------------- +FINAL STARTUP INFORMATION +------------------------- + +E(0) ... -688.868878529 +E(SL-MP2) ... -2.678939585 +E(SL-MP2) including corrections ... -2.679542042 +Initial E(tot) ... -691.548420571 + ... 0.831820777 +Number of pairs included ... 510 +Total number of pairs ... 903 + +------------------------------------------------ + RHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of PNO amplitudes to be optimized ... 926796 +Number of non-PNO amplitudes ... 214151040 +Untruncated number of regular amplitudes ... 379173312 + +Iter E(tot) E(Corr) Delta-E Residual Time + 0 -691.548587717 -2.657570653 0.021368932 0.015715930 367.21 + *** Turning on DIIS *** + 1 -691.622869272 -2.731852208 -0.074281555 0.007012796 328.37 + 2 -691.687036721 -2.796019658 -0.064167450 0.003326147 334.31 + 3 -691.700166836 -2.809149772 -0.013130115 0.001935019 326.40 + 4 -691.704147871 -2.813130808 -0.003981035 0.000951869 330.28 + 5 -691.705466575 -2.814449511 -0.001318703 0.000341439 328.97 + 6 -691.705808027 -2.814790963 -0.000341452 0.000088066 331.16 + 7 -691.705829590 -2.814812526 -0.000021563 0.000028151 332.77 + 8 -691.705839367 -2.814822303 -0.000009777 0.000015230 330.05 + 9 -691.705830881 -2.814813817 0.000008486 0.000008300 335.75 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -688.868878529 +E(CORR)(strong-pairs) ... -2.814813817 +E(CORR)(weak-pairs) ... -0.022138535 +E(CORR)(corrected) ... -2.836952352 +E(TOT) ... -691.705830881 +Singles Norm **1/2 ... 0.090480555 +T1 diagnostic ... 0.009872238 + +------------------ +LARGEST AMPLITUDES +------------------ + 28-> 63 28-> 63 0.044229 + 27-> 63 27-> 63 0.044229 + 33-> 63 33-> 63 0.044229 + 45-> 64 45-> 64 0.043432 + 42-> 64 42-> 64 0.043432 + 46-> 64 46-> 64 0.043432 + 57-> 64 57-> 64 0.043432 + 47-> 64 47-> 64 0.043401 + 58-> 64 58-> 64 0.043401 + 44-> 64 44-> 64 0.040453 + 43-> 64 43-> 64 0.040453 + 56-> 64 56-> 64 0.040453 + 35-> 64 35-> 64 0.040453 + 48-> 64 48-> 64 0.040452 + 59-> 64 59-> 64 0.040452 + 37-> 60 37-> 60 0.038635 + + +------------------------------------------- +DLPNO BASED TRIPLES CORRECTION +------------------------------------------- + +Singles multiplier ... 1.000000 +TCutTNO ... 1.000e-09 +TCutMP2Pairs ... 1.000e-05 +TCutDOStrong ... 2.000e-02 +TCutMKNStrong ... 1.000e-02 +TCutDOWeak ... 4.000e-02 +TCutMKNWeak ... 1.000e-01 + +Fragment selection .... not used +Fock matrix occ-virt block is zero --> Setting DT_in_Triples to false. +Number of Triples that are to be computed ... 6083 + + . . . . . . . . . +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done ( 1912.441 sec) +Triples timings: +Total time for T0 ... 2008.048 sec +Total time for Iterative (T) ... 0.000 sec +Total time of overall (T) ... 2202.127 sec + +Triples List generation ... 0.000 sec +TNO generation ... 95.251 sec +Pair density generation ... 0.041 sec +Look up tables ... 0.000 sec +Generating 3-index integrals ... 1498.791 sec + Make 4-ind.int. from 3-ind.int... 119.712 sec + Projecting amplitudes (D + S) ... 199.705 sec + Downprojecting integrals ... 0.005 sec + Energy contr. (sum over a,b,c)... 17.158 sec +Fitting ET(->0) ... 0.000 sec + +Everything after 3-index ... 413.650 sec + +Timing details: + TNO integrals ... 1594.162 sec + Reading 3-index integrals ... 18.527 sec + Sorting integrals ... 95.797 sec + Sorting integrals 1 ... 0.003 sec + Sorting integrals 2 ... 84.856 sec + Sorting integrals 3 ... 2.242 sec + Sorting integrals 4 ... 0.168 sec + Sorting integrals 5 ... 1.261 sec + Sorting integrals 6 ... 7.267 sec + Calculating local VM**-1/2 ... 6.957 sec + Orthogonal. integrals ... 11.451 sec + Multipl. 3-index integrals ... 1461.431 sec + All concerning IRIab (w/TNO) ... 90.703 sec + + Calculate W0/W1 ... 77.059 sec + W 3-ext contribution ... 48.880 sec + W 3-int contribution ... 18.619 sec + Sorting W ... 8.975 sec + + V exchange contribution ... 7.273 sec + + Timings for Triples without generation + of 3-index integrals ... 413.648 sec + 0 weak pairs ... 306.132 sec + 1 weak pair ... 107.516 sec + 2 weak pairs ... 0.000 sec + 3 weak pairs ... 0.000 sec + Extra time for extrapolation ... 0.000 sec + +Number of Triples (0, 1, 2, 3 weak pairs; overall): 3551 2532 0 0 ( 6083) +Number of Atoms (0, 1, 2, 3 weak pairs; overall): 17.5 14.2 0.0 0.0 ( 30) +Number of PAOs (0, 1, 2, 3 weak pairs; overall): 453.1 373.4 0.0 0.0 ( 708) +Number of AuxFcns (0, 1, 2, 3 weak pairs; overall): 790.4 576.6 0.0 0.0 ( 2460) +Number of TNOs (0, 1, 2, 3 weak pairs ): 105.8 76.4 0.0 0.0 +Aver. Number of NTNO, Atoms, PAOs, AuxFcns / Triples: 6083 93.6 16.1 419.9 701.4 + +Triples Correction (T) ... -0.151341889 +Final correlation energy ... -2.988294241 +E(CCSD) ... -691.705830881 +E(CCSD(T)) ... -691.857172770 + + +Maximum memory used throughout the entire calculation: 7719.0 MB + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 7125.272 sec + +Localization of occupied MO's ... 7.653 sec ( 0.1%) +Fock Matrix Formation ... 65.353 sec ( 0.9%) +Global overlap, Fock, MKN matrices ... 1.540 sec ( 0.0%) +Differential overlap integrals ... 1.471 sec ( 0.0%) +Organizing maps ... 0.321 sec ( 0.0%) +RI 3-index integral generations ... 103.018 sec ( 1.4%) +RI-PNO integral transformation ... 1236.763 sec ( 17.4%) +Initial Guess ... 159.498 sec ( 2.2%) +DIIS Solver ... 9.561 sec ( 0.1%) +State Vector Update ... 0.152 sec ( 0.0%) +Sigma-vector construction ... 3335.532 sec ( 46.8%) + <0|H|D> ... 0.002 sec ( 0.0% of sigma) + (0-ext) ... 439.580 sec ( 13.2% of sigma) + (2-ext Fock) ... 0.034 sec ( 0.0% of sigma) + (2-ext) ... 182.748 sec ( 5.5% of sigma) + (4-ext) ... 28.264 sec ( 0.8% of sigma) + (4-ext-corr) ... 164.536 sec ( 4.9% of sigma) + CCSD doubles correction ... 52.017 sec ( 1.6% of sigma) + ... 298.838 sec ( 9.0% of sigma) + (1-ext) ... 9.579 sec ( 0.3% of sigma) + (1-ext) ... 0.217 sec ( 0.0% of sigma) + (3-ext) ... 3.363 sec ( 0.1% of sigma) + Fock-dressing ... 710.030 sec ( 21.3% of sigma) + Singles amplitudes ... 297.456 sec ( 8.9% of sigma) + (ik|jl)-dressing ... 374.148 sec ( 11.2% of sigma) + (ij|ab),(ia|jb)-dressing ... 281.501 sec ( 8.4% of sigma) + Pair energies ... 0.030 sec ( 0.0% of sigma) +Total Time for computing (T) ... 2202.326 sec ( 30.9% of ALL) + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -691.857172770092 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... 07_Triphenylene.gbw +Electron density file ... 07_Triphenylene.scfp +The origin for moment calculation is the CENTER OF MASS = (-0.000000, -0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 0.00000 +Nuclear contribution : -0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.017117 0.017117 0.008559 +Rotational constants in MHz : 513.159999 513.159948 256.579987 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000001 0.000000 +x,y,z [Debye]: -0.000000 -0.000003 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 7631.404 sec (= 127.190 min) +GTO integral calculation ... 8.225 sec (= 0.137 min) 0.1 % +SCF iterations ... 481.432 sec (= 8.024 min) 6.3 % +MDCI module ... 7141.747 sec (= 119.029 min) 93.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 2 hours 7 minutes 18 seconds 496 msec diff --git a/arkane/data/Orca_opt_freq_test.log b/arkane/data/Orca_opt_freq_test.log new file mode 100755 index 0000000000..562be96814 --- /dev/null +++ b/arkane/data/Orca_opt_freq_test.log @@ -0,0 +1,2128 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-TZVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: The environment variable RSH_COMMAND is not set! + ===> : All Displacements for the Numerical Hessian calculation + will be started on localhost + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = h2o_01_opt_freq.inp +| 1> ! Opt NumFreq B3LYP def2-TZVP PAL16 +| 2> %maxcore 3000 +| 3> +| 4> # opt freq +| 5> *xyz 0 1 +| 6> O 0.000000000 0.000000000 0.000000000 +| 7> H 0.000000000 0.759337000 0.596043000 +| 8> H 0.000000000 -0.759337000 0.596043000 +| 9> * +| 10> +| 11> +| 12> +| 13> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +The first mode is .... 0 +The number of degrees of freedom .... 3 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 0.9653 0.509876 + 2. B(H 2,O 0) 0.9653 0.509876 + 3. A(H 1,O 0,H 2) 103.7396 0.319780 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 3 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.000000 0.000000 0.000000 + H 0.000000 0.759337 0.596043 + H 0.000000 -0.759337 0.596043 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.000000 0.000000 0.000000 + 1 H 1.0000 0 1.008 0.000000 1.434939 1.126358 + 2 H 1.0000 0 1.008 0.000000 -1.434939 1.126358 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.965328927060 0.00000000 0.00000000 + H 1 2 0 0.965328927060 103.73958501 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.824207301295 0.00000000 0.00000000 + H 1 2 0 1.824207301295 103.73958501 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} + Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 32 + # of primitive gaussian functions ... 62 + # of contracted shells ... 19 + # of contracted basis functions ... 43 + Highest angular momentum ... 3 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... h2o_01_opt_freq + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 43 + Nuclear Repulsion ENuc .... 9.1193798645 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.586e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.010 sec +Total time needed ... 0.012 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3254 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3254 +Total number of batches ... 52 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1085 +Average number of shells per batch ... 13.20 (69.47%) +Average number of basis functions per batch ... 31.60 (73.49%) +Average number of large shells per batch ... 11.20 (84.85%) +Average number of large basis fcns per batch ... 26.80 (84.81%) +Maximum spatial batch extension ... 15.11, 10.94, 14.83 au +Average spatial batch extension ... 0.88, 0.71, 0.85 au + +Time for grid setup = 0.058 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 9.996459369 + EX = -8.780328300 + EC = -0.334510690 + EX+EC = -9.114838990 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -76.3214696567 0.000000000000 0.06330727 0.00407947 0.3466369 0.7000 + 1 -76.3741049641 -0.052635307329 0.03603737 0.00237498 0.1350160 0.7000 + ***Turning on DIIS*** + 2 -76.3901084480 -0.016003483959 0.02801090 0.00252541 0.0249969 0.0000 + 3 -76.4203452054 -0.030236757414 0.02490055 0.00145188 0.0815432 0.0000 + 4 -76.4255599613 -0.005214755905 0.00508029 0.00034001 0.0117544 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -76.42570225 -0.0001422888 0.000591 0.000591 0.001013 0.000079 + *** Restarting incremental Fock matrix formation *** + 6 -76.42570584 -0.0000035901 0.000243 0.000599 0.000650 0.000043 + 7 -76.42570615 -0.0000003146 0.000114 0.000126 0.000133 0.000013 + 8 -76.42570617 -0.0000000171 0.000099 0.000104 0.000112 0.000009 + 9 -76.42570622 -0.0000000504 0.000003 0.000003 0.000004 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 13000 ( 0.0 sec) +# of grid points (after weights+screening) ... 12898 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 12898 +Total number of batches ... 204 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4299 +Average number of shells per batch ... 8.14 (42.86%) +Average number of basis functions per batch ... 17.43 (40.53%) +Average number of large shells per batch ... 5.79 (71.05%) +Average number of large basis fcns per batch ... 10.93 (62.70%) +Maximum spatial batch extension ... 13.13, 16.88, 11.55 au +Average spatial batch extension ... 0.53, 0.58, 0.53 au + +Final grid set up in 0.1 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.000148796 +Integrated number of electrons ... 9.999993332 +Previous integrated no of electrons ... 9.997409252 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -76.42585502 Eh -2079.65324 eV + +Components: +Nuclear Repulsion : 9.11937986 Eh 248.15094 eV +Electronic Energy : -85.54523488 Eh -2327.80418 eV +One Electron Energy: -122.97226007 Eh -3346.24532 eV +Two Electron Energy: 37.42702519 Eh 1018.44113 eV + +Virial components: +Potential Energy : -152.58484748 Eh -4152.04479 eV +Kinetic Energy : 76.15899246 Eh 2072.39154 eV +Virial Ratio : 2.00350402 + + +DFT components: +N(Alpha) : 4.999996665770 electrons +N(Beta) : 4.999996665770 electrons +N(Total) : 9.999993331541 electrons +E(X) : -7.114261317118 Eh +E(C) : -0.401692193979 Eh +E(XC) : -7.515953511097 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.0065e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.2898e-07 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.1000e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.2264e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.4202e-07 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (h2o_01_opt_freq.gbw) **** + **** DENSITY FILE WAS UPDATED (h2o_01_opt_freq.scfp) **** + **** ENERGY FILE WAS UPDATED (h2o_01_opt_freq.en.tmp) **** + **** THE GBW FILE WAS UPDATED (h2o_01_opt_freq.gbw) **** + **** DENSITY FILE WAS UPDATED (h2o_01_opt_freq.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -19.124466 -520.4032 + 1 2.0000 -1.010434 -27.4953 + 2 2.0000 -0.528108 -14.3706 + 3 2.0000 -0.389634 -10.6025 + 4 2.0000 -0.312672 -8.5082 + 5 0.0000 0.016378 0.4457 + 6 0.0000 0.090849 2.4721 + 7 0.0000 0.357919 9.7395 + 8 0.0000 0.412827 11.2336 + 9 0.0000 0.428331 11.6555 + 10 0.0000 0.438021 11.9192 + 11 0.0000 0.572483 15.5781 + 12 0.0000 0.600712 16.3462 + 13 0.0000 1.157883 31.5076 + 14 0.0000 1.190845 32.4045 + 15 0.0000 1.292369 35.1672 + 16 0.0000 1.524925 41.4953 + 17 0.0000 1.638035 44.5732 + 18 0.0000 1.753318 47.7102 + 19 0.0000 1.980036 53.8795 + 20 0.0000 2.058684 56.0196 + 21 0.0000 2.094197 56.9860 + 22 0.0000 2.283474 62.1365 + 23 0.0000 2.364599 64.3440 + 24 0.0000 2.570162 69.9377 + 25 0.0000 2.593369 70.5691 + 26 0.0000 2.606148 70.9169 + 27 0.0000 2.770860 75.3989 + 28 0.0000 3.637951 98.9937 + 29 0.0000 3.910429 106.4082 + 30 0.0000 5.101004 138.8054 + 31 0.0000 5.203781 141.6021 + 32 0.0000 5.370668 146.1433 + 33 0.0000 5.398776 146.9082 + 34 0.0000 5.445991 148.1930 + 35 0.0000 6.017793 163.7525 + 36 0.0000 6.197495 168.6424 + 37 0.0000 6.298119 171.3805 + 38 0.0000 6.358546 173.0248 + 39 0.0000 6.421225 174.7304 + 40 0.0000 6.875268 187.0856 + 41 0.0000 6.994321 190.3252 + 42 0.0000 43.223481 1176.1707 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.622440 + 1 H : 0.311220 + 2 H : 0.311220 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.811714 s : 3.811714 + pz : 1.568675 p : 4.788732 + px : 1.963588 + py : 1.256470 + dz2 : 0.003188 d : 0.020691 + dxz : 0.002524 + dyz : 0.013248 + dx2y2 : 0.001730 + dxy : 0.000000 + f0 : 0.000027 f : 0.001302 + f+1 : 0.000022 + f-1 : 0.000091 + f+2 : 0.000663 + f-2 : 0.000000 + f+3 : 0.000121 + f-3 : 0.000378 + 1 H s : 0.640655 s : 0.640655 + pz : 0.014918 p : 0.048125 + px : 0.016872 + py : 0.016334 + 2 H s : 0.640655 s : 0.640655 + pz : 0.014918 p : 0.048125 + px : 0.016872 + py : 0.016334 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.312505 + 1 H : 0.156252 + 2 H : 0.156252 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.468904 s : 3.468904 + pz : 1.608852 p : 4.808460 + px : 1.905562 + py : 1.294046 + dz2 : 0.001587 d : 0.032619 + dxz : 0.000893 + dyz : 0.024964 + dx2y2 : 0.005175 + dxy : 0.000000 + f0 : 0.000211 f : 0.002521 + f+1 : 0.000000 + f-1 : 0.000576 + f+2 : 0.001224 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000509 + 1 H s : 0.685249 s : 0.685249 + pz : 0.056124 p : 0.158498 + px : 0.046772 + py : 0.055603 + 2 H s : 0.685249 s : 0.685249 + pz : 0.056124 p : 0.158498 + px : 0.046772 + py : 0.055603 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.6224 8.0000 -0.6224 1.8278 1.8278 0.0000 + 1 H 0.6888 1.0000 0.3112 0.9185 0.9185 0.0000 + 2 H 0.6888 1.0000 0.3112 0.9185 0.9185 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.9139 B( 0-O , 2-H ) : 0.9139 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.037 sec +Sum of individual times .... 5.316 sec ( 88.1%) + +Fock matrix formation .... 4.474 sec ( 74.1%) + XC integration .... 1.195 sec ( 26.7% of F) + Basis function eval. .... 0.011 sec ( 0.9% of XC) + Density eval. .... 0.017 sec ( 1.4% of XC) + XC-Functional eval. .... 0.032 sec ( 2.7% of XC) + XC-Potential eval. .... 0.007 sec ( 0.6% of XC) +Diagonalization .... 0.085 sec ( 1.4%) +Density matrix formation .... 0.093 sec ( 1.5%) +Population analysis .... 0.065 sec ( 1.1%) +Initial guess .... 0.265 sec ( 4.4%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.053 sec ( 0.9%) +SOSCF solution .... 0.081 sec ( 1.3%) +Grid generation .... 0.201 sec ( 3.3%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -76.425855018771 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 3 +Basis set dimensions ... 43 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000000000 -0.000000000 -0.005158619 + 2 H : 0.000000000 -0.000071366 0.002579309 + 3 H : -0.000000000 0.000071366 0.002579309 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0063187977 +RMS gradient ... 0.0021062659 +MAX gradient ... 0.0051586186 + +------- +TIMINGS +------- + +Total SCF gradient time ... 0.541 sec + +One electron gradient .... 0.002 sec ( 0.3%) +Prescreening matrices .... 0.018 sec ( 3.4%) +Two electron gradient .... 0.062 sec ( 11.5%) +XC gradient .... 0.156 sec ( 28.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -76.425855019 Eh +Current gradient norm .... 0.006318798 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999921034 +Lowest eigenvalues of augmented Hessian: + -0.000053970 0.319824315 0.509876244 +Length of the computed step .... 0.012567862 +The final length of the internal step .... 0.012567862 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0072560586 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0034658333 RMS(Int)= 0.0072578244 + Iter 1: RMS(Cart)= 0.0000170688 RMS(Int)= 0.0000284178 + Iter 2: RMS(Cart)= 0.0000000525 RMS(Int)= 0.0000001324 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0025180297 0.0001000000 NO + MAX gradient 0.0037815352 0.0003000000 NO + RMS step 0.0072560586 0.0020000000 NO + MAX step 0.0118234467 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.68 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9653 0.001536 -0.0016 0.9637 + 2. B(H 2,O 0) 0.9653 0.001536 -0.0016 0.9637 + 3. A(H 1,O 0,H 2) 103.74 -0.003782 0.68 104.42 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.000000 0.000000 0.003651 + H 0.000000 0.761587 0.594218 + H 0.000000 -0.761587 0.594218 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.000000 0.000000 0.006899 + 1 H 1.0000 0 1.008 0.000000 1.439192 1.122908 + 2 H 1.0000 0 1.008 0.000000 -1.439192 1.122908 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.963734474860 0.00000000 0.00000000 + H 1 2 0 0.963734474952 104.41701855 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.821194223304 0.00000000 0.00000000 + H 1 2 0 1.821194223478 104.41701855 0.00000000 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.533e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.011 sec +Total time needed ... 0.012 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3258 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3258 +Total number of batches ... 52 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1086 +Average number of shells per batch ... 13.20 (69.47%) +Average number of basis functions per batch ... 31.60 (73.49%) +Average number of large shells per batch ... 11.60 (87.88%) +Average number of large basis fcns per batch ... 27.20 (86.08%) +Maximum spatial batch extension ... 15.11, 10.94, 14.48 au +Average spatial batch extension ... 0.88, 0.69, 0.87 au + +Time for grid setup = 0.299 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -76.42574438 -76.4257443784 0.001054 0.001054 0.001225 0.000093 + *** Restarting incremental Fock matrix formation *** + 1 -76.42575118 -0.0000068022 0.000346 0.000432 0.000630 0.000043 + 2 -76.42575129 -0.0000001071 0.000359 0.000214 0.000329 0.000022 + 3 -76.42575191 -0.0000006188 0.000030 0.000055 0.000082 0.000006 + 4 -76.42575192 -0.0000000091 0.000005 0.000007 0.000009 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 13000 ( 0.0 sec) +# of grid points (after weights+screening) ... 12902 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 12902 +Total number of batches ... 204 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4301 +Average number of shells per batch ... 8.50 (44.74%) +Average number of basis functions per batch ... 17.79 (41.36%) +Average number of large shells per batch ... 5.86 (68.91%) +Average number of large basis fcns per batch ... 11.14 (62.65%) +Maximum spatial batch extension ... 13.13, 16.88, 11.55 au +Average spatial batch extension ... 0.53, 0.58, 0.53 au + +Final grid set up in 0.1 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.000144441 +Integrated number of electrons ... 9.999994479 +Previous integrated no of electrons ... 9.997467731 +Total Energy : -76.42589636 Eh -2079.65437 eV + Last Energy change ... -1.7310e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0412e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (h2o_01_opt_freq.gbw) **** + **** DENSITY FILE WAS UPDATED (h2o_01_opt_freq.scfp) **** + **** ENERGY FILE WAS UPDATED (h2o_01_opt_freq.en.tmp) **** + **** THE GBW FILE WAS UPDATED (h2o_01_opt_freq.gbw) **** + **** DENSITY FILE WAS UPDATED (h2o_01_opt_freq.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -76.425896356629 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 3 +Basis set dimensions ... 43 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000000000 -0.000000000 -0.002239451 + 2 H : 0.000000000 -0.000430720 0.001119726 + 3 H : -0.000000000 0.000430721 0.001119725 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0028095820 +RMS gradient ... 0.0009365273 +MAX gradient ... 0.0022394509 + +------- +TIMINGS +------- + +Total SCF gradient time ... 0.421 sec + +One electron gradient .... 0.002 sec ( 0.6%) +Prescreening matrices .... 0.018 sec ( 4.4%) +Two electron gradient .... 0.062 sec ( 14.7%) +XC gradient .... 0.046 sec ( 11.0%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -76.425896357 Eh +Current gradient norm .... 0.002809582 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999903599 +Lowest eigenvalues of augmented Hessian: + -0.000029756 0.153974030 0.509876244 +Length of the computed step .... 0.013886324 +The final length of the internal step .... 0.013886324 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0080172729 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0042288979 RMS(Int)= 0.0080183524 + Iter 1: RMS(Cart)= 0.0000195777 RMS(Int)= 0.0000356289 + Iter 2: RMS(Cart)= 0.0000000925 RMS(Int)= 0.0000001901 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000413379 0.0000050000 NO + RMS gradient 0.0012404806 0.0001000000 NO + MAX gradient 0.0020921873 0.0003000000 NO + RMS step 0.0080172729 0.0020000000 NO + MAX step 0.0137167434 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.79 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9637 0.000346 -0.0008 0.9629 + 2. B(H 2,O 0) 0.9637 0.000346 -0.0008 0.9629 + 3. A(H 1,O 0,H 2) 104.42 -0.002092 0.79 105.20 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.000000 0.000000 0.007470 + H 0.000000 0.764977 0.592308 + H 0.000000 -0.764977 0.592308 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.000000 0.000000 0.014117 + 1 H 1.0000 0 1.008 0.000000 1.445596 1.119300 + 2 H 1.0000 0 1.008 0.000000 -1.445596 1.119300 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962924906286 0.00000000 0.00000000 + H 1 2 0 0.962924907477 105.20293001 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.819664360412 0.00000000 0.00000000 + H 1 2 0 1.819664362663 105.20293001 0.00000000 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.511e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.010 sec +Total time needed ... 0.012 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3262 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3262 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1087 +Average number of shells per batch ... 13.20 (69.47%) +Average number of basis functions per batch ... 31.60 (73.49%) +Average number of large shells per batch ... 11.60 (87.88%) +Average number of large basis fcns per batch ... 27.20 (86.08%) +Maximum spatial batch extension ... 15.11, 10.94, 14.48 au +Average spatial batch extension ... 0.86, 0.67, 0.85 au + +Time for grid setup = 1.163 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -76.42576942 -76.4257694216 0.000905 0.000905 0.001272 0.000098 + *** Restarting incremental Fock matrix formation *** + 1 -76.42577677 -0.0000073507 0.000332 0.000417 0.000600 0.000041 + 2 -76.42577715 -0.0000003772 0.000185 0.000192 0.000331 0.000021 + 3 -76.42577727 -0.0000001245 0.000077 0.000097 0.000174 0.000012 + 4 -76.42577732 -0.0000000509 0.000006 0.000007 0.000010 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 13000 ( 0.0 sec) +# of grid points (after weights+screening) ... 12910 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 12910 +Total number of batches ... 203 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4303 +Average number of shells per batch ... 8.50 (44.74%) +Average number of basis functions per batch ... 17.79 (41.36%) +Average number of large shells per batch ... 5.93 (69.75%) +Average number of large basis fcns per batch ... 11.36 (63.86%) +Maximum spatial batch extension ... 13.13, 16.88, 11.55 au +Average spatial batch extension ... 0.55, 0.56, 0.53 au + +Final grid set up in 0.1 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.000135196 +Integrated number of electrons ... 9.999995823 +Previous integrated no of electrons ... 9.997552806 +Total Energy : -76.42591252 Eh -2079.65481 eV + Last Energy change ... -2.3147e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.1638e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (h2o_01_opt_freq.gbw) **** + **** DENSITY FILE WAS UPDATED (h2o_01_opt_freq.scfp) **** + **** ENERGY FILE WAS UPDATED (h2o_01_opt_freq.en.tmp) **** + **** THE GBW FILE WAS UPDATED (h2o_01_opt_freq.gbw) **** + **** DENSITY FILE WAS UPDATED (h2o_01_opt_freq.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -76.425912520919 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 3 +Basis set dimensions ... 43 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000000000 0.000000001 0.000002417 + 2 H : -0.000000000 -0.000032336 -0.000001209 + 3 H : -0.000000000 0.000032335 -0.000001208 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0000458251 +RMS gradient ... 0.0000152750 +MAX gradient ... 0.0000323361 + +------- +TIMINGS +------- + +Total SCF gradient time ... 0.424 sec + +One electron gradient .... 0.004 sec ( 0.9%) +Prescreening matrices .... 0.018 sec ( 4.3%) +Two electron gradient .... 0.063 sec ( 14.8%) +XC gradient .... 0.040 sec ( 9.5%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -76.425912521 Eh +Current gradient norm .... 0.000045825 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999978 +Lowest eigenvalues of augmented Hessian: + -0.000000009 0.151773432 0.509876244 +Length of the computed step .... 0.000207995 +The final length of the internal step .... 0.000207995 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0001200858 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0000744027 RMS(Int)= 0.0001200853 + Iter 1: RMS(Cart)= 0.0000000033 RMS(Int)= 0.0000000079 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000161643 0.0000050000 NO + RMS gradient 0.0000291637 0.0001000000 YES + MAX gradient 0.0000339893 0.0003000000 YES + RMS step 0.0001200858 0.0020000000 YES + MAX step 0.0002009587 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0000 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9629 -0.000026 0.0000 0.9629 + 2. B(H 2,O 0) 0.9629 -0.000026 0.0000 0.9629 + 3. A(H 1,O 0,H 2) 105.20 -0.000034 0.01 105.21 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 3 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.000000 -0.000000 0.007513 + H 0.000000 0.765051 0.592286 + H 0.000000 -0.765051 0.592286 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.000000 -0.000000 0.014198 + 1 H 1.0000 0 1.008 0.000000 1.445737 1.119259 + 2 H 1.0000 0 1.008 0.000000 -1.445737 1.119259 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962944978685 0.00000000 0.00000000 + H 1 2 0 0.962944978404 105.21444409 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.819702291750 0.00000000 0.00000000 + H 1 2 0 1.819702291218 105.21444409 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} + Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 32 + # of primitive gaussian functions ... 62 + # of contracted shells ... 19 + # of contracted basis functions ... 43 + Highest angular momentum ... 3 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... h2o_01_opt_freq + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 43 + Nuclear Repulsion ENuc .... 9.1384913292 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.512e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.011 sec +Total time needed ... 0.012 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: h2o_01_opt_freq.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3262 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3262 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1087 +Average number of shells per batch ... 13.20 (69.47%) +Average number of basis functions per batch ... 31.60 (73.49%) +Average number of large shells per batch ... 11.60 (87.88%) +Average number of large basis fcns per batch ... 27.20 (86.08%) +Maximum spatial batch extension ... 15.11, 10.94, 14.48 au +Average spatial batch extension ... 0.86, 0.67, 0.85 au + +Time for grid setup = 0.052 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -76.42577760 -76.4257776022 0.000013 0.000013 0.000017 0.000001 + *** Restarting incremental Fock matrix formation *** + 1 -76.42577760 -0.0000000015 0.000003 0.000004 0.000009 0.000001 + 2 -76.42577760 -0.0000000000 0.000003 0.000002 0.000003 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 13000 ( 0.0 sec) +# of grid points (after weights+screening) ... 12910 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 12910 +Total number of batches ... 203 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4303 +Average number of shells per batch ... 8.50 (44.74%) +Average number of basis functions per batch ... 17.79 (41.36%) +Average number of large shells per batch ... 5.93 (69.75%) +Average number of large basis fcns per batch ... 11.36 (63.86%) +Maximum spatial batch extension ... 13.13, 16.88, 11.55 au +Average spatial batch extension ... 0.55, 0.56, 0.53 au + +Final grid set up in 0.1 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.000134942 +Integrated number of electrons ... 9.999995843 +Previous integrated no of electrons ... 9.997554463 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -76.42591255 Eh -2079.65481 eV + +Components: +Nuclear Repulsion : 9.13849133 Eh 248.67099 eV +Electronic Energy : -85.56440387 Eh -2328.32580 eV +One Electron Energy: -123.00979351 Eh -3347.26665 eV +Two Electron Energy: 37.44538963 Eh 1018.94085 eV + +Virial components: +Potential Energy : -152.59049687 Eh -4152.19851 eV +Kinetic Energy : 76.16458432 Eh 2072.54371 eV +Virial Ratio : 2.00343110 + + +DFT components: +N(Alpha) : 4.999997921368 electrons +N(Beta) : 4.999997921368 electrons +N(Total) : 9.999995842736 electrons +E(X) : -7.115828540369 Eh +E(C) : -0.401780436163 Eh +E(XC) : -7.517608976532 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.6422e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4648e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.4976e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 8.2091e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0765e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (h2o_01_opt_freq.gbw) **** + **** DENSITY FILE WAS UPDATED (h2o_01_opt_freq.scfp) **** + **** ENERGY FILE WAS UPDATED (h2o_01_opt_freq.en.tmp) **** + **** THE GBW FILE WAS UPDATED (h2o_01_opt_freq.gbw) **** + **** DENSITY FILE WAS UPDATED (h2o_01_opt_freq.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -19.123488 -520.3766 + 1 2.0000 -1.010392 -27.4942 + 2 2.0000 -0.531648 -14.4669 + 3 2.0000 -0.387084 -10.5331 + 4 2.0000 -0.312544 -8.5048 + 5 0.0000 0.017070 0.4645 + 6 0.0000 0.091246 2.4829 + 7 0.0000 0.361107 9.8262 + 8 0.0000 0.410563 11.1720 + 9 0.0000 0.428301 11.6547 + 10 0.0000 0.437632 11.9086 + 11 0.0000 0.573212 15.5979 + 12 0.0000 0.599780 16.3208 + 13 0.0000 1.169546 31.8250 + 14 0.0000 1.188367 32.3371 + 15 0.0000 1.297505 35.3069 + 16 0.0000 1.523602 41.4593 + 17 0.0000 1.632615 44.4257 + 18 0.0000 1.747454 47.5507 + 19 0.0000 1.977031 53.7977 + 20 0.0000 2.052600 55.8541 + 21 0.0000 2.103163 57.2300 + 22 0.0000 2.279251 62.0216 + 23 0.0000 2.382282 64.8252 + 24 0.0000 2.572452 70.0000 + 25 0.0000 2.600253 70.7565 + 26 0.0000 2.605921 70.9107 + 27 0.0000 2.774192 75.4896 + 28 0.0000 3.625695 98.6602 + 29 0.0000 3.924052 106.7789 + 30 0.0000 5.102050 138.8338 + 31 0.0000 5.198054 141.4462 + 32 0.0000 5.375589 146.2772 + 33 0.0000 5.397731 146.8797 + 34 0.0000 5.466480 148.7505 + 35 0.0000 6.016457 163.7161 + 36 0.0000 6.207159 168.9054 + 37 0.0000 6.295527 171.3100 + 38 0.0000 6.362772 173.1398 + 39 0.0000 6.410453 174.4373 + 40 0.0000 6.900831 187.7812 + 41 0.0000 6.980084 189.9377 + 42 0.0000 43.224550 1176.1998 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.625822 + 1 H : 0.312911 + 2 H : 0.312911 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.807674 s : 3.807674 + pz : 1.580599 p : 4.796565 + px : 1.963466 + py : 1.252500 + dz2 : 0.002979 d : 0.020254 + dxz : 0.002480 + dyz : 0.012965 + dx2y2 : 0.001830 + dxy : 0.000000 + f0 : 0.000036 f : 0.001329 + f+1 : 0.000020 + f-1 : 0.000073 + f+2 : 0.000678 + f-2 : 0.000000 + f+3 : 0.000126 + f-3 : 0.000397 + 1 H s : 0.638800 s : 0.638800 + pz : 0.014914 p : 0.048289 + px : 0.016954 + py : 0.016421 + 2 H s : 0.638800 s : 0.638800 + pz : 0.014914 p : 0.048289 + px : 0.016954 + py : 0.016421 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.310238 + 1 H : 0.155119 + 2 H : 0.155119 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.463143 s : 3.463143 + pz : 1.616905 p : 4.812328 + px : 1.904862 + py : 1.290560 + dz2 : 0.001377 d : 0.032251 + dxz : 0.000877 + dyz : 0.024684 + dx2y2 : 0.005313 + dxy : -0.000000 + f0 : 0.000231 f : 0.002516 + f+1 : 0.000000 + f-1 : 0.000516 + f+2 : 0.001223 + f-2 : -0.000000 + f+3 : 0.000000 + f-3 : 0.000546 + 1 H s : 0.685286 s : 0.685286 + pz : 0.055871 p : 0.159595 + px : 0.047130 + py : 0.056594 + 2 H s : 0.685286 s : 0.685286 + pz : 0.055871 p : 0.159595 + px : 0.047130 + py : 0.056594 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.6258 8.0000 -0.6258 1.8252 1.8252 -0.0000 + 1 H 0.6871 1.0000 0.3129 0.9178 0.9178 -0.0000 + 2 H 0.6871 1.0000 0.3129 0.9178 0.9178 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.9126 B( 0-O , 2-H ) : 0.9126 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 3 sec + +Total time .... 3.197 sec +Sum of individual times .... 2.398 sec ( 75.0%) + +Fock matrix formation .... 1.938 sec ( 60.6%) + XC integration .... 0.580 sec ( 29.9% of F) + Basis function eval. .... 0.005 sec ( 0.9% of XC) + Density eval. .... 0.006 sec ( 1.1% of XC) + XC-Functional eval. .... 0.010 sec ( 1.7% of XC) + XC-Potential eval. .... 0.003 sec ( 0.6% of XC) +Diagonalization .... 0.015 sec ( 0.5%) +Density matrix formation .... 0.133 sec ( 4.1%) +Population analysis .... 0.052 sec ( 1.6%) +Initial guess .... 0.011 sec ( 0.4%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.001 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.067 sec ( 2.1%) +Grid generation .... 0.182 sec ( 5.7%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -76.425912545290 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... h2o_01_opt_freq.gbw +Electron density file ... h2o_01_opt_freq.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, -0.000000 0.137862) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 0.00000 -0.16277 +Nuclear contribution : 0.00000 0.00000 0.97348 + ----------------------------------------- +Total Dipole Moment : 0.00000 0.00000 0.81071 + ----------------------------------------- +Magnitude (a.u.) : 0.81071 +Magnitude (Debye) : 2.06067 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.534237 14.286481 9.406040 +Rotational constants in MHz : 825455.664078 428297.932197 281985.993975 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 0.810712 0.000000 +x,y,z [Debye]: -0.000000 2.060667 0.000000 + + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES + (16-process run) +---------------------------------------------------------------------------- + +Number of atoms ... 3 +Central differences ... used +Number of displacements ... 18 +Numerical increment ... 5.000e-03 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... off +Surface Crossing Hessian ... off + + WARNING: There are more processes than displacements to do + ====> : Reducing number of processes to 9 + +The output will be reduced. Please look at the following files: +SCF program output ... >h2o_01_opt_freq.lastscf +Integral program output ... >h2o_01_opt_freq.lastint +Gradient program output ... >h2o_01_opt_freq.lastgrad +Dipole moment program output ... >h2o_01_opt_freq.lastmom +AutoCI program output ... >h2o_01_opt_freq.lastautoci + + + <<< Energy and Gradient at the input geometry >>> + + <<< Energy and Gradient at displaced geometries >>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: 1613.10 cm**-1 + 7: 3780.96 cm**-1 + 8: 3885.26 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 7 8 + 0 0.000000 0.000000 0.000000 + 1 -0.000000 -0.000000 -0.070613 + 2 0.071165 -0.049248 0.000000 + 3 0.000000 0.000000 0.000000 + 4 0.422505 0.588252 0.560388 + 5 -0.564763 0.390829 0.428337 + 6 0.000000 0.000000 0.000000 + 7 -0.422505 -0.588251 0.560388 + 8 -0.564763 0.390829 -0.428337 + + +----------- +IR SPECTRUM +----------- + + Mode freq (cm**-1) T**2 TX TY TZ +------------------------------------------------------------------- + 6: 1613.10 77.068803 ( 0.000000 0.000000 -8.778884) + 7: 3780.96 5.261237 ( -0.000000 0.000002 2.293739) + 8: 3885.26 48.270273 ( 0.000000 6.947681 -0.000001) + +The first frequency considered to be a vibration is 6 +The total number of vibrations considered is 3 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 18.02 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 1613.10 E(vib) ... 0.00 +freq. 3780.96 E(vib) ... 0.00 +freq. 3885.26 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -76.42591254 Eh +Zero point energy ... 0.02113985 Eh 13.27 kcal/mol +Thermal vibrational correction ... 0.00000306 Eh 0.00 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -76.40193709 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00283560 Eh 1.78 kcal/mol +Non-thermal (ZPE) correction 0.02113985 Eh 13.27 kcal/mol +----------------------------------------------------------------------- +Total correction 0.02397545 Eh 15.04 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -76.40193709 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -76.40099288 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: C2v, Symmetry Number: 2 +Rotational constants in cm-1: 27.534237 14.286481 9.406040 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as mutliplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00000345 Eh 0.00 kcal/mol +Rotational entropy ... 0.00497761 Eh 3.12 kcal/mol +Translational entropy ... 0.01644380 Eh 10.32 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.02142487 Eh 13.44 kcal/mol + +In case the symmetry of your molecule has not been determined correctly +or in case you have a reason to use a different symmetry number we print +out the resulting rotational entropy values for sn=1,12 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.00563207 Eh 3.53 kcal/mol| +| sn= 2 | S(rot)= 0.00497761 Eh 3.12 kcal/mol| +| sn= 3 | S(rot)= 0.00459478 Eh 2.88 kcal/mol| +| sn= 4 | S(rot)= 0.00432316 Eh 2.71 kcal/mol| +| sn= 5 | S(rot)= 0.00411247 Eh 2.58 kcal/mol| +| sn= 6 | S(rot)= 0.00394032 Eh 2.47 kcal/mol| +| sn= 7 | S(rot)= 0.00379478 Eh 2.38 kcal/mol| +| sn= 8 | S(rot)= 0.00366870 Eh 2.30 kcal/mol| +| sn= 9 | S(rot)= 0.00355749 Eh 2.23 kcal/mol| +| sn=10 | S(rot)= 0.00345801 Eh 2.17 kcal/mol| +| sn=11 | S(rot)= 0.00336802 Eh 2.11 kcal/mol| +| sn=12 | S(rot)= 0.00328587 Eh 2.06 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -76.40099288 Eh +Total entropy correction ... -0.02142487 Eh -13.44 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -76.42241775 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... 0.00349479 Eh 2.19 kcal/mol + + +Total Time for Numerical Frequencies : 59.033 sec + +Timings for individual modules: + +Sum of individual times ... 54.976 sec (= 0.916 min) +GTO integral calculation ... 6.495 sec (= 0.108 min) 11.8 % +SCF iterations ... 27.189 sec (= 0.453 min) 49.5 % +SCF Gradient evaluation ... 13.402 sec (= 0.223 min) 24.4 % +Geometry relaxation ... 7.890 sec (= 0.132 min) 14.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 48 seconds 606 msec diff --git a/arkane/orca.py b/arkane/orca.py new file mode 100644 index 0000000000..19024ffc8e --- /dev/null +++ b/arkane/orca.py @@ -0,0 +1,230 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# 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 Orca module +Used to parse Orca output files +""" + +import logging +import numpy +import rmgpy.constants as constants + +from arkane.common import get_element_mass +from arkane.log import Log +from arkane.exceptions import LogError + + +################################################################################ + + +class OrcaLog(Log): + """ + Represent an output file from Orca. The attribute `path` refers to the + location on disk of the Orca output file of interest. Methods are provided + to extract a variety of information into Arkane classes and/or NumPy + arrays. + """ + + def __init__(self, path): + super(OrcaLog, self).__init__(path) + + def get_number_of_atoms(self): + """ + Return the number of atoms in the molecular configuration used in + the Orca output file. + """ + natoms = 0 + + with open(self.path, 'r') as f: + line = f.readline() + while line != '' and natoms == 0: + # Automatically determine the number of atoms + if 'CARTESIAN COORDINATES (ANGSTROEM)' in line and natoms == 0: + for i in range(2): + line = f.readline() + + while '---------------------------------' not in line: + natoms += 1 + line = f.readline() + if not line.strip(): + f.close() + return natoms + line = f.readline() + + def load_force_constant_matrix(self): + """not implemented in orca""" + # Orca print the hessian to .hess file. you need to provide .hess instead of .log + + raise LogError('The load_force_constant_matrix method is not implemented for Orca Logs') + + def load_geometry(self): + """ + Return the optimum geometry of the molecular configuration from the + Orca log file. If multiple such geometries are identified, only the + last is returned. + """ + atoms, coords, numbers, mass = [], [], [], [] + + with open(self.path) as f: + log = f.readlines() + + # First check that the Orca job file (not necessarily a geometry optimization) + # has successfully completed, if not an error is thrown + completed_job = False + for line in reversed(log): + if 'ORCA TERMINATED NORMALLY' in line: + logging.debug('Found a successfully completed Orca Job') + completed_job = True + break + + if not completed_job: + raise LogError( + 'Could not find a successfully completed Orca job in Orca output file {0}'.format(self.path)) + + # Now look for the geometry. + # Will return the final geometry in the file under Standard Nuclear Orientation. + geometry_flag = False + for i in reversed(range(len(log))): + line = log[i] + if 'CARTESIAN COORDINATES (ANGSTROEM)' in line: + for line in log[(i + 2):]: + if not line.strip(): + break + if '---------------------------------' not in line: + data = line.split() + atoms.append(data[0]) + coords.append([float(c) for c in data[1:]]) + geometry_flag = True + + if geometry_flag: + break + + # Assign appropriate mass to each atom in the molecule + for atom1 in atoms: + mass1, num1 = get_element_mass(atom1) + mass.append(mass1) + numbers.append(num1) + coord = numpy.array(coords, numpy.float64) + number = numpy.array(numbers, numpy.int) + mass = numpy.array(mass, numpy.float64) + if len(number) == 0 or len(coord) == 0 or len(mass) == 0: + raise LogError('Unable to read atoms from Orca geometry output file {0}'.format(self.path)) + + return coords, numbers, mass + + def load_conformer(self, symmetry=None, spin_multiplicity=0, optical_isomers=None, label=''): + """ + Load the molecular degree of freedom data from a log file created as + the result of a Orca "Freq" quantum chemistry calculation. As + CAUTION: The rotational entropy is not quite correctly treated here + because it includes a symmetry number that is not yet correctly + implemented in ORCA. Orca does not provide Rotational temperatures. Only E(rot) and E(trans) energies + Consider using another supported software (such as Gaussian or QChem) to calculate the frequencies and derive E0 + """ + + raise NotImplementedError('Could not find a successfully load Orca scan:Parser is not inpemented') + + def load_energy(self, zpe_scale_factor=1.): + """ + Load the energy in J/ml from an Orca log file. Only the last energy + in the file is returned. The zero-point energy is *not* included in + the returned value. + """ + e_elect = None + with open(self.path, 'r') as f: + for line in f: + if 'FINAL SINGLE POINT ENERGY' in line: # for all methods in Orca + e_elect = float(line.split()[-1]) + if e_elect is None: + raise LogError('Unable to find energy in Orca output file.') + 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 Orca output file. + """ + zpe = None + with open(self.path, 'r') as f: + for line in f: + if 'Zero point energy' in line: + zpe = float(line.split()[-4]) * constants.E_h * constants.Na + if zpe is None: + raise LogError('Unable to find zero-point energy in Orca output file.') + return zpe + + def load_scan_energies(self): + """not implemented in Orca""" + + raise NotImplementedError('Could not find a successfully load Orca scan:Parser is not implemented') + + def load_negative_frequency(self): + """ + Return the imaginary frequency from a transition state frequency + calculation in cm^-1. + """ + frequency = 0 + with open(self.path, 'r') as f: + for line in f: + # Read imaginary frequency + if '***imaginary mode***' in line: + frequency = float((line.split()[1])) + break + # Make sure the frequency is imaginary: + if frequency < 0: + return frequency + else: + raise LogError('Unable to find imaginary frequency in Orca output file {0}'.format(self.path)) + + def load_scan_pivot_atoms(self): + """Not implemented for Orca""" + raise NotImplementedError('The load_scan_pivot_atoms method is not implemented for Orca Logs') + + def load_scan_frozen_atoms(self): + """Not implemented for Orca""" + raise NotImplementedError('The load_scan_frozen_atoms method is not implemented for Orca Logs') + + def get_D1_diagnostic(self): + """Not implemented for Orca""" + raise NotImplementedError('The get_D1_diagnostic method is not implemented for Orca Logs') + + def get_T1_diagnostic(self): + """ + Returns the T1 diagnostic from output log. + If multiple occurrences exist, returns the last occurrence + """ + with open(self.path) as f: + log = f.readlines() + + for line in reversed(log): + if 'T1 diagnostic ' in line: + items = line.split() + return float(items[-1]) + raise LogError('Unable to find T1 diagnostic in energy file: {}'.format(self.path)) diff --git a/arkane/orcaTest.py b/arkane/orcaTest.py new file mode 100644 index 0000000000..08d9fadcbd --- /dev/null +++ b/arkane/orcaTest.py @@ -0,0 +1,113 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# 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.orca` module. +""" + +import os +import unittest +from arkane.orca import OrcaLog + + +################################################################################ + + +class OrcaTest(unittest.TestCase): + """ + Contains unit tests for the chempy.io.orca module, used for reading + and writing Orca files. + """ + + def test_number_of_atoms_from_orca_log(self): + """ + Uses a Orca log files to test that + number of atoms can be properly read. + """ + log = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_opt_freq_test.log')) + self.assertEqual(log.get_number_of_atoms(), 3) + log = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_dlpno_test.log')) + self.assertEqual(log.get_number_of_atoms(), 30) + + def test_read_coordinates_from_orca_log(self): + """ + Uses a Orca log files to test that + coordinate can be properly read. + """ + log1 = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_opt_freq_test.log')) + coord, number, mass = log1.load_geometry() + self.assertEqual(len(coord), 3) + log2 = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_dlpno_test.log')) + coord, number, mass = log2.load_geometry() + self.assertEqual(len(coord), 30) + + def test_energy_from_orca_log(self): + """ + Uses a Orca log files to test that + molecular energies can be properly read. + """ + log = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_opt_freq_test.log')) + self.assertAlmostEqual(log.load_energy(), -200656222.56292167, delta=1e-3) + log = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_TS_test.log')) + self.assertAlmostEqual(log.load_energy(), -88913623.10592663, delta=1e-3) + log = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_dlpno_test.log')) + self.assertAlmostEqual(log.load_energy(), -1816470909.1153, delta=1e-3) + + def test_load_zero_point_energy_from_orca_log(self): + """ + Uses a Orca log files to test that + molecular zero point_energy can be properly read. + """ + log = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_opt_freq_test.log')) + self.assertAlmostEqual(log.load_zero_point_energy(), 55502.673180815, delta=1e-3) + log = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_TS_test.log')) + self.assertAlmostEqual(log.load_zero_point_energy(), 93500.08860598055, delta=1e-3) + + def test_load_negative_frequency_from_orca_log(self): + """ + Uses a orca log file for npropyl to test that its + negative frequency can be properly read. + """ + log = OrcaLog(os.path.join(os.path.dirname(__file__), 'data', 'Orca_TS_test.log')) + self.assertAlmostEqual(log.load_negative_frequency(), -503.24, delta=1e-1) + + def test_T1_diagnostic_from_orca_log(self): + """ + Uses a Orca log file for npropyl to test that its + T1_diagnostic of freedom can be properly read. + """ + 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/statmech.py b/arkane/statmech.py index b8ac4e72f1..0866de405f 100644 --- a/arkane/statmech.py +++ b/arkane/statmech.py @@ -58,6 +58,7 @@ from arkane.log import Log from arkane.molpro import MolproLog from arkane.output import prettify +from arkane.orca import OrcaLog from arkane.qchem import QChemLog from arkane.util import determine_qm_software @@ -264,6 +265,7 @@ def load(self, pdep=False, plot=False): # File formats 'GaussianLog': GaussianLog, 'QChemLog': QChemLog, + 'OrcaLog': OrcaLog, 'MolproLog': MolproLog, 'ScanLog': ScanLog, 'Log': Log diff --git a/arkane/util.py b/arkane/util.py index 08bc3a0ac4..3e75627597 100644 --- a/arkane/util.py +++ b/arkane/util.py @@ -35,6 +35,7 @@ from arkane.gaussian import GaussianLog from arkane.molpro import MolproLog +from arkane.orca import OrcaLog from arkane.qchem import QChemLog ################################################################################ @@ -60,6 +61,10 @@ def determine_qm_software(fullpath): f.close() software_log = MolproLog(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, '